path: root/5x_cv/csv/FHM_electronic_cpsa.csv

SMILES,RPSA,RNCS,RPCG,FNSA-1,RHSA,RPCS,FNSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-1,DPSA-1,PNSA-2,PPSA-2,nHBAcc,WNSA-1,FPSA-2,DPSA-2,PNSA-3,PPSA-3,WNSA-2,FPSA-3,DPSA-3,nHBDon,WNSA-3,TPSA,WPSA-1,THSA,RNCG,WPSA-2,apol,bpol,WPSA-3
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3, 0.225892469286919, 3.68558740615845, 0.194940939545631, 0.440135478973389, 0.77410751581192, 0.324923366308212, -0.66662186384201, 217.783737182617, 277.026947021484, -0.0801274925470352, 0.559864521026611, 59.2432136535645, -329.851623535156, 419.580413818359, 4.0, 107.76171875, 0.847961485385895, 749.432006835938, -39.6479377746582, 17.574520111084, -163.214111328125, 0.0355176627635956, 57.2224578857422, 0.0, -19.6182231903076, 111.774002075195, 137.075897216797, 383.036682128906, 0.208062425255775, 207.612869262695, 29.5131378173828, 16.8428630828857, 8.69606018066406
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3, 0.0720575675368309, 9.94732284545898, 0.252203226089478, 0.249285638332367, 0.927942454814911, 0.142766132950783, -0.230907335877419, 118.019180297852, 355.410339355469, -0.0288746450096369, 0.750714361667633, 237.391159057617, -109.318351745605, 329.208099365234, 2.0, 55.8737640380859, 0.695368766784668, 438.526458740234, -13.6701097488403, 13.1329650878906, -51.7545318603516, 0.0277400631457567, 26.8030738830566, 0.0, -6.47183322906494, 34.1141777038574, 168.261749267578, 439.315338134766, 0.296509265899658, 155.856842041016, 34.357479095459, 21.522518157959, 6.21753311157227
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29, 0.277190566062927, 17.3160514831543, 0.294157326221466, 0.454290688037872, 0.722809433937073, 11.2121858596802, -0.338923722505569, 158.30908203125, 190.166198730469, -0.0791726410388947, 0.545709311962128, 31.8571243286133, -118.10652923584, 141.873550415039, 1.0, 55.1667976379395, 0.407126575708389, 259.980072021484, -27.5897083282471, 21.4236278533936, -41.1572074890137, 0.0614781901240349, 49.0133361816406, 1.0, -9.61433124542236, 96.5940551757812, 66.2682189941406, 251.881210327148, 0.462030112743378, 49.4394226074219, 15.5491724014282, 6.11282777786255, 7.46560478210449
InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2, 0.0, 19.3184757232666, 0.119826190173626, 0.526879012584686, 1.0, 0.406984210014343, -0.325677305459976, 195.521728515625, 175.572418212891, -0.0717844441533089, 0.473120957612991, -19.9493103027344, -120.856948852539, 108.525772094727, 0.0, 72.5569686889648, 0.292448073625565, 229.382720947266, -26.6387882232666, 10.4223957061768, -44.8493041992188, 0.0280855838209391, 37.0611839294434, 0.0, -9.88549900054932, 0.0, 65.1539001464844, 371.094146728516, 0.272316128015518, 40.2732772827148, 23.7743434906006, 9.58565616607666, 3.86769032478333
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2, 0.0184903051704168, 3.00114631652832, 0.174585074186325, 0.343245208263397, 0.981509685516357, 2.44862174987793, -0.252150923013687, 143.792861938477, 275.128814697266, -0.0296118836849928, 0.656754791736603, 131.335952758789, -105.631484985352, 202.112014770508, 1.0, 60.2379417419434, 0.482457786798477, 307.743499755859, -12.4050598144531, 16.4601383209229, -44.2513160705566, 0.039291687309742, 28.865198135376, 1.0, -5.19674825668335, 7.74598932266235, 115.257415771484, 411.175659179688, 0.3874451816082, 84.6690979003906, 24.2747230529785, 12.6852769851685, 6.89550876617432
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3, 0.190150365233421, 19.6796073913574, 0.347115725278854, 0.330614566802979, 0.809849619865417, 7.47925901412964, -0.207432895898819, 97.0315856933594, 196.456939697266, -0.0514331832528114, 0.669385433197021, 99.4253616333008, -60.8791770935059, 123.260246276855, 0.0, 28.4776554107666, 0.419983208179474, 184.139419555664, -15.0950489044189, 13.0358057022095, -17.8673400878906, 0.0444167479872704, 28.1308555603027, 1.0, -4.43022394180298, 55.8069496154785, 57.6578598022461, 237.681579589844, 0.574418127536774, 36.1754684448242, 18.4563446044922, 8.74565601348877, 3.8258593082428
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3, 0.104392431676388, 14.3597459793091, 0.242723405361176, 0.164772719144821, 0.895607590675354, 6.6850757598877, -0.142370775341988, 92.963134765625, 471.226989746094, -0.0288313496857882, 0.835227310657501, 378.263854980469, -80.3241806030273, 407.160552978516, 1.0, 52.4488830566406, 0.721672594547272, 487.484741210938, -16.2663631439209, 18.5362014770508, -45.3181114196777, 0.0328545272350311, 34.802562713623, 1.0, -9.177321434021, 58.8971786499023, 265.861602783203, 505.292938232422, 0.457969725131989, 229.715957641602, 33.0714454650879, 24.0505542755127, 10.4579410552979
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2, 0.187251150608063, 12.017144203186, 0.219104617834091, 0.524349689483643, 0.812748849391937, 1.91458201408386, -0.521435737609863, 174.016067504883, 157.854202270508, -0.0892933234572411, 0.475650310516357, -16.1618747711182, -173.049026489258, 156.976974487305, 1.0, 57.7507629394531, 0.473007023334503, 330.026000976562, -29.6338005065918, 15.4845581054688, -57.4298286437988, 0.0466584675014019, 45.1183586120605, 2.0, -9.8345775604248, 62.1430931091309, 52.3871154785156, 269.727172851562, 0.360040187835693, 52.0959892272949, 19.1667575836182, 7.15524196624756, 5.13886451721191
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3, 0.183074802160263, 7.66777372360229, 0.202815592288971, 0.352101355791092, 0.816925168037415, 1.37770783901215, -0.276986926794052, 117.330352783203, 215.898559570312, -0.0611677467823029, 0.647898614406586, 98.5682067871094, -92.300048828125, 169.840515136719, 2.0, 39.0978660583496, 0.509681224822998, 262.140563964844, -20.3828620910645, 14.203164100647, -30.757043838501, 0.0426228456199169, 34.5860252380371, 1.0, -6.79215908050537, 61.0058174133301, 71.9436416625977, 272.223083496094, 0.384555906057358, 56.5957679748535, 21.9831371307373, 10.1368627548218, 4.73290491104126
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3, 0.133037135004997, 0.677088379859924, 0.140999615192413, 0.236018940806389, 0.866962850093842, 0.0, -0.460902571678162, 150.567321777344, 487.378601074219, -0.0415208823978901, 0.76398104429245, 336.811279296875, -294.030914306641, 951.762756347656, 6.0, 96.0538101196289, 1.49191761016846, 1245.79370117188, -26.4880771636963, 19.5683307647705, -187.575820922852, 0.0306739639490843, 46.0564079284668, 0.0, -16.8979606628418, 84.8704986572266, 310.921203613281, 553.075439453125, 0.166259571909904, 607.173156738281, 44.5110664367676, 36.6909332275391, 12.4835367202759
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29, 0.0346742123365402, 2.08048272132874, 0.168964266777039, 0.686994671821594, 0.965325772762299, 0.0, -0.602474689483643, 225.828582763672, 102.890953063965, -0.0836095362901688, 0.313005298376083, -122.937622070312, -198.045196533203, 90.232421875, 2.0, 74.2342681884766, 0.274496704339981, 288.277618408203, -27.4840888977051, 10.0758838653564, -65.1013259887695, 0.030651917681098, 37.5599708557129, 2.0, -9.03455638885498, 11.3980913162231, 33.822265625, 317.321441650391, 0.304477363824844, 29.6611595153809, 19.9639644622803, 10.6560354232788, 3.31213974952698
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3, 0.068910151720047, 13.4537258148193, 0.163515761494637, 0.111097849905491, 0.931089818477631, 0.673647880554199, -0.0880363583564758, 57.3924980163574, 459.201629638672, -0.0222298186272383, 0.888902127742767, 401.809112548828, -45.4790649414062, 363.881378173828, 1.0, 29.6486263275146, 0.704385459423065, 409.360443115234, -11.4837942123413, 12.6436033248901, -23.4942169189453, 0.0244749262928963, 24.1273975372314, 0.0, -5.93246030807495, 35.5985794067383, 237.220855712891, 480.995544433594, 0.377928704023361, 187.978973388672, 37.9250335693359, 27.1949672698975, 6.53161096572876
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29, , , , , , , , , , , , , , , 6.0, , , , , , , , , 4.0, , , , , , , 58.658203125, 35.765796661377, 
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3, 0.23995903134346, 37.7206840515137, 0.384863525629044, 0.215783849358559, 0.760040998458862, 17.6239166259766, -0.117587015032768, 87.8912582397461, 319.420318603516, -0.0559542924165726, 0.784216165542603, 231.529067993164, -47.8945541381836, 174.061614990234, 1.0, 35.7991256713867, 0.427342653274536, 221.956161499023, -22.7908306121826, 18.8003807067871, -19.5080070495605, 0.046157244592905, 41.5912094116211, 1.0, -9.28296947479248, 97.7380905151367, 130.103591918945, 309.573486328125, 0.726159512996674, 70.8973083496094, 14.5099296569824, 10.9320697784424, 7.65761232376099
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1, 0.0643521174788475, 5.99420499801636, 0.160423412919044, 0.189573734998703, 0.935647904872894, 3.18335843086243, -0.249283626675606, 118.693412780762, 507.413421630859, -0.02535230666399, 0.810426235198975, 388.720001220703, -156.078186035156, 667.233032226562, 1.0, 74.3147583007812, 1.06568562984467, 823.311218261719, -15.8732528686523, 20.5579833984375, -97.7216186523438, 0.0328346267342567, 36.4312362670898, 1.0, -9.93835163116455, 40.2913017272949, 317.695007324219, 585.815551757812, 0.293146342039108, 417.759155273438, 58.6729621887207, 37.1690368652344, 12.8714942932129
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3, 0.161667570471764, 5.20317649841309, 0.308752775192261, 0.227325543761253, 0.838332414627075, 2.26239705085754, -0.190191686153412, 101.806228637695, 346.037109375, -0.0453481748700142, 0.772674441337585, 244.230880737305, -85.1760787963867, 289.511596679688, 2.0, 45.5932426452637, 0.646457314491272, 374.687683105469, -20.3088779449463, 11.7609977722168, -38.1455383300781, 0.0262614116072655, 32.0698738098145, 0.0, -9.09519577026367, 72.401741027832, 154.970413208008, 375.441589355469, 0.377485722303391, 129.655838012695, 26.3526878356934, 20.3653125762939, 5.26708459854126
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3, 0.147595077753067, 38.564697265625, 0.286775320768356, 0.245771199464798, 0.852404952049255, 17.6946830749512, -0.102563045918941, 88.4898452758789, 271.559844970703, -0.0507849752902985, 0.754228830337524, 183.070007324219, -36.9277954101562, 113.32494354248, 1.0, 31.8607425689697, 0.314748048782349, 150.252731323242, -18.2851142883301, 14.7113761901855, -13.295841217041, 0.040859293192625, 32.9964904785156, 0.0, -6.58354997634888, 53.1415596008301, 97.7750473022461, 306.908142089844, 0.72569751739502, 40.8026123046875, 13.1763439178467, 9.70365619659424, 5.29682636260986
InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2, 0.122002243995667, 2.89301347732544, 0.145342662930489, 0.720532357692719, 0.877997756004333, 3.03843712806702, -1.07778453826904, 406.529724121094, 157.677749633789, -0.0971928313374519, 0.279467672109604, -248.851989746094, -608.094116210938, 235.857055664062, 0.0, 229.367126464844, 0.418032467365265, 843.951171875, -54.8369216918945, 17.6954383850098, -343.091247558594, 0.0313633531332016, 72.5323638916016, 2.0, -30.9394016265869, 68.8345794677734, 88.9629669189453, 495.372894287109, 0.239022552967072, 133.072311401367, 41.5647583007812, 9.07924175262451, 9.98389911651611
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H, 0.152994588017464, 13.9635887145996, 0.417248457670212, 0.554002642631531, 0.847005426883698, 5.49807643890381, -0.552724242210388, 217.353118896484, 174.979156494141, -0.0938637778162956, 0.445997327566147, -42.3739738464355, -216.8515625, 174.57536315918, 1.0, 85.2746429443359, 0.444968163967133, 391.426910400391, -36.8257904052734, 20.300235748291, -85.0778656005859, 0.0517424531280994, 57.1260261535645, 0.0, -14.4479465484619, 60.024715423584, 68.6499710083008, 332.307556152344, 0.298063278198242, 68.4915542602539, 19.8869647979736, 10.0330352783203, 7.96443748474121
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%3F%3B%2Fm00.%2Fs1, , , , , , , , , , , , , , , 12.0, , , , , , , , , 2.0, , , , , , , 118.308479309082, 70.4315185546875, 
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H, 0.243622347712517, 5.10715866088867, 0.132301107048988, 0.487309068441391, 0.756377637386322, 1.01520872116089, -0.453873962163925, 224.262161254883, 235.94303894043, -0.0600461699068546, 0.512690961360931, 11.6808748245239, -208.875152587891, 219.754577636719, 0.0, 103.206611633301, 0.477514356374741, 428.629730224609, -27.6335601806641, 17.8528270721436, -96.1254272460938, 0.0387931913137436, 45.4863891601562, 0.0, -12.7171077728271, 112.116264343262, 108.582206726074, 348.088928222656, 0.332711577415466, 101.132194519043, 28.3703441619873, 13.0676555633545, 8.21596431732178
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29, , , , , , , , , , , , , , , 6.0, , , , , , , , , 2.0, , , , , , , 35.6118965148926, 25.0881042480469, 
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2, 0.0, 1.60462176799774, 0.124977208673954, 0.319367945194244, 1.0, 2.87810659408569, -0.159360483288765, 117.58650970459, 250.598556518555, -0.016288610175252, 0.680632054805756, 133.012054443359, -58.6741523742676, 125.045448303223, 0.0, 43.2935981750488, 0.339626610279083, 183.719604492188, -5.99722337722778, 12.7271595001221, -21.6029472351074, 0.0345672890543938, 18.7243824005127, 0.0, -2.20808815956116, 0.0, 92.2666473388672, 368.18505859375, 0.122065909206867, 46.039867401123, 27.7879295349121, 10.9320697784424, 4.68595027923584
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H, 0.0720060244202614, 14.3335371017456, 0.138233885169029, 0.33664134144783, 0.927993953227997, 0.908579349517822, -0.191882759332657, 110.775733947754, 218.285842895508, -0.0351893790066242, 0.663358628749847, 107.510108947754, -63.141242980957, 124.421112060547, 0.0, 36.4520378112793, 0.378108888864517, 187.562347412109, -11.5794725418091, 12.1408348083496, -20.7773571014404, 0.036895327270031, 23.7203063964844, 0.0, -3.81035947799683, 23.6944160461426, 71.8294830322266, 305.367156982422, 0.604933142662048, 40.9422073364258, 20.216344833374, 10.6616563796997, 3.99508213996887
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3, 0.0575141608715057, 10.6628437042236, 0.166492521762848, 0.0957490652799606, 0.942485809326172, 2.82129716873169, -0.0679838731884956, 38.1960411071777, 360.722106933594, -0.0209140162914991, 0.904250919818878, 322.526092529297, -27.1200008392334, 256.120391845703, 1.0, 15.2370939254761, 0.642037391662598, 283.240386962891, -8.34298038482666, 13.6456832885742, -10.818660736084, 0.0342067256569862, 21.9886646270752, 1.0, -3.32816648483276, 22.9434432983398, 143.89860534668, 375.974700927734, 0.464744687080383, 102.171073913574, 27.8490676879883, 20.110933303833, 5.44351100921631
InChI%3D1S%2FC2H6OS%2Fc1-4%282%293%2Fh1-2H3, 0.193485960364342, 47.6736183166504, 0.142093807458878, 0.193485960364342, 0.806514024734497, 3.62434720993042, -0.0502256564795971, 47.6736183166504, 198.719543457031, -0.0502256564795971, 0.806514024734497, 151.045928955078, -12.3752584457397, 51.5842056274414, 1.0, 11.7464542388916, 0.209357291460037, 63.9594612121582, -12.3752584457397, 6.30462789535522, -3.04917907714844, 0.025587672367692, 18.6798858642578, 0.0, -3.04917907714844, 47.6736183166504, 48.9631385803223, 198.719543457031, 1.0, 12.7099952697754, 11.2227582931519, 10.9372415542603, 1.55341720581055
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H, 0.274649083614349, 12.7237176895142, 0.2204759567976, 0.579716682434082, 0.725350916385651, 5.3699951171875, -0.573261499404907, 221.767395019531, 160.77702331543, -0.101509511470795, 0.420283287763596, -60.990364074707, -219.297988891602, 158.986755371094, 1.0, 84.8358764648438, 0.415603399276733, 378.284759521484, -38.8318977355957, 18.6092758178711, -83.8912200927734, 0.048646055161953, 57.4411735534668, 1.0, -14.8549251556396, 105.065475463867, 61.5043525695801, 277.478942871094, 0.364716380834579, 60.8194961547852, 19.9619655609131, 7.68003511428833, 7.11887454986572
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2, 0.0661015510559082, 10.305700302124, 0.216230019927025, 0.320365995168686, 0.933898448944092, 6.52462720870972, -0.183866247534752, 94.7815856933594, 201.072494506836, -0.0340495370328426, 0.679634034633636, 106.290908813477, -54.3975830078125, 115.400657653809, 1.0, 28.0415210723877, 0.390059351921082, 169.798233032227, -10.0736951828003, 15.7821865081787, -16.0937461853027, 0.0533444955945015, 25.8558807373047, 1.0, -2.98034381866455, 19.5564136505127, 59.4881210327148, 276.297668457031, 0.526972889900208, 34.1417579650879, 16.3275508880615, 6.9924488067627, 4.66922426223755
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2, 0.0, 2.39293766021729, 0.164927110075951, 0.223272368311882, 1.0, 4.84524154663086, -0.077410914003849, 70.979606628418, 246.926300048828, -0.00976977124810219, 0.776727616786957, 175.946701049805, -24.6093864440918, 85.6119842529297, 0.0, 22.5648365020752, 0.269299745559692, 110.221366882324, -3.10586810112, 8.85196113586426, -7.8234691619873, 0.0278445929288864, 11.9578285217285, 0.0, -0.987373828887939, 0.0, 78.4993286132812, 317.905914306641, 0.243879184126854, 27.2165546417236, 18.9879302978516, 10.9320697784424, 2.81409072875977
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H, , , , , , , , , , , , , , , 2.0, , , , , , , , , 1.0, , , , , , , 30.6483097076416, 16.6116905212402, 
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29, 0.157942652702332, 4.85037422180176, 0.157146871089935, 0.325396567583084, 0.842057347297668, 0.296523451805115, -0.470897734165192, 135.082565307617, 280.049560546875, -0.0609255209565163, 0.674603462219238, 144.966995239258, -195.484771728516, 405.273803710938, 4.0, 56.0771102905273, 0.976252615451813, 600.758544921875, -25.2921409606934, 12.6874513626099, -81.1520080566406, 0.0305624417960644, 37.9795913696289, 2.0, -10.4995803833008, 65.5670700073242, 116.25756072998, 349.565032958984, 0.251945078372955, 168.242172241211, 34.0294799804688, 23.4725189208984, 5.26696825027466
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3, 0.120426528155804, 15.4223852157593, 0.324218541383743, 0.269954919815063, 0.879573464393616, 4.45404672622681, -0.181356564164162, 95.3374786376953, 257.823272705078, -0.0372386649250984, 0.730045080184937, 162.485794067383, -64.0480270385742, 173.206497192383, 0.0, 33.6694564819336, 0.490446627140045, 237.254531860352, -13.1512355804443, 11.585165977478, -22.6192493438721, 0.0328042283654213, 24.736400604248, 1.0, -4.64450025558472, 42.5299224853516, 91.0530624389648, 310.630828857422, 0.535645842552185, 61.1697387695312, 24.6435165405273, 13.118483543396, 4.09142589569092
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3, 0.0582663230597973, 10.0125293731689, 0.208197668194771, 0.289577931165695, 0.941733658313751, 4.95579671859741, -0.172608107328415, 98.0717163085938, 240.599533081055, -0.0285832416266203, 0.710422039031982, 142.527801513672, -58.4574012756348, 143.413650512695, 1.0, 33.2140731811523, 0.423459768295288, 201.871047973633, -9.68032264709473, 14.4298057556152, -19.7978420257568, 0.0426071174442768, 24.11012840271, 1.0, -3.2784469127655, 19.7331295013428, 81.4841384887695, 318.938110351562, 0.507396936416626, 48.5700798034668, 19.4211368560791, 9.17886257171631, 4.88696050643921
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H, 0.170588567852974, 11.8563528060913, 0.236822351813316, 0.607069909572601, 0.829411447048187, 9.08965682983398, -0.558534443378448, 245.029769897461, 158.597152709961, -0.0887472927570343, 0.392930060625076, -86.4326095581055, -225.439529418945, 145.917236328125, 0.0, 98.9006042480469, 0.361515134572983, 371.356781005859, -35.8207969665527, 16.6311721801758, -90.9934616088867, 0.041204322129488, 52.4519691467285, 1.0, -14.4582376480103, 68.8541412353516, 64.0140762329102, 334.772766113281, 0.38908514380455, 58.896125793457, 19.4371719360352, 6.88482809066772, 6.7127890586853
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3, 0.141972109675407, 15.5996026992798, 0.268674403429031, 0.256648868322372, 0.858027875423431, 5.79503726959229, -0.208038151264191, 102.417526245117, 296.639465332031, -0.0398037508130074, 0.743351101875305, 194.221923828125, -83.0190811157227, 240.454299926758, 0.0, 40.8704261779785, 0.60255628824234, 323.473388671875, -15.8839635848999, 14.4083242416382, -33.1293411254883, 0.0361059308052063, 30.2922878265381, 1.0, -6.33860683441162, 56.654956817627, 118.376045227051, 342.402008056641, 0.444610953330994, 95.954963684082, 30.8306884765625, 17.4913120269775, 5.74974250793457
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H, 0.0, 14.4848365783691, 0.354643374681473, 0.867940366268158, 1.0, 0.0, -0.489829897880554, 240.771667480469, 36.6341133117676, -0.122457474470139, 0.132059663534164, -204.137542724609, -135.881637573242, 20.6747875213623, 0.0, 66.7914505004883, 0.0745290517807007, 156.556427001953, -33.9704093933105, 3.00521731376648, -37.6943511962891, 0.0108332904055715, 36.9756278991699, 0.0, -9.42358779907227, 0.0, 10.1625137329102, 277.40576171875, 0.25, 5.73530578613281, 13.5735864639282, 3.86641407012939, 0.83366459608078
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3, 0.211869403719902, 32.2230758666992, 0.478992462158203, 0.279175788164139, 0.788130581378937, 13.3195419311523, -0.122227624058723, 83.5862503051758, 215.817398071289, -0.0538201928138733, 0.720824182033539, 132.231155395508, -36.5953979492188, 94.4883041381836, 1.0, 25.026029586792, 0.315588355064392, 131.083709716797, -16.1139621734619, 12.4927682876587, -10.9567956924438, 0.041725505143404, 28.6067314147949, 1.0, -4.8245792388916, 63.4344749450684, 64.6165161132812, 235.969177246094, 0.904455125331879, 28.2901439666748, 8.32275772094727, 6.559241771698, 3.74038052558899
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2, 0.0936516225337982, 14.4083023071289, 0.164421781897545, 0.623807728290558, 0.906348407268524, 4.97952747344971, -0.470357686281204, 240.713897705078, 145.164459228516, -0.0893044322729111, 0.376192271709442, -95.549446105957, -181.500854492188, 109.455551147461, 1.0, 92.8862838745117, 0.283652991056442, 290.956390380859, -34.4606475830078, 13.4767160415649, -70.0372467041016, 0.0349247790873051, 47.9373626708984, 1.0, -13.2976179122925, 36.1381340026855, 56.0158233642578, 349.740234375, 0.398700773715973, 42.2365264892578, 20.8671722412109, 4.97282791137695, 5.20037269592285
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3, 0.206323057413101, 14.1049156188965, 0.224318832159042, 0.404439687728882, 0.793676972389221, 1.43912303447723, -0.341221630573273, 145.926544189453, 214.885070800781, -0.0685699433088303, 0.595560312271118, 68.9585342407227, -123.116722106934, 181.296325683594, 2.0, 52.6519889831543, 0.502468109130859, 304.413055419922, -24.7408313751221, 11.9618835449219, -44.4219436645508, 0.0331527143716812, 36.7027168273926, 0.0, -8.92677974700928, 74.4437484741211, 77.5330276489258, 286.367858886719, 0.342278242111206, 65.413818359375, 26.2983436584473, 10.6616563796997, 4.31598663330078
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H, 0.0, 9.14176559448242, 0.203030183911324, 0.606829166412354, 1.0, 1.40470564365387, -0.378241419792175, 236.610137939453, 153.302124023438, -0.0638893991708755, 0.393170833587646, -83.3079986572266, -147.48095703125, 95.5544281005859, 0.0, 92.257194519043, 0.245066478848457, 243.035385131836, -24.9112606048584, 10.2876482009888, -57.5046348571777, 0.0263845212757587, 35.1989097595215, 0.0, -9.71320533752441, 0.0, 59.7743797302246, 389.912261962891, 0.203294321894646, 37.2578430175781, 18.6351718902588, 6.88482809066772, 4.01128005981445
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3, 0.236068025231361, 1.51025760173798, 0.197788462042809, 0.355300068855286, 0.7639319896698, 0.111963249742985, -0.642049193382263, 185.553649902344, 336.691223144531, -0.0639218538999557, 0.644699931144714, 151.137573242188, -335.306915283203, 608.421875, 7.0, 96.9044418334961, 1.16501259803772, 943.728759765625, -33.3828620910645, 12.4480762481689, -175.1123046875, 0.0238357093185186, 45.830940246582, 0.0, -17.4340286254883, 123.285316467285, 175.835266113281, 398.959564208984, 0.167289659380913, 317.745178222656, 31.7538948059082, 27.0001049041748, 6.50094413757324
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3, 0.0954583957791328, 14.6070051193237, 0.223426312208176, 0.329959005117416, 0.904541611671448, 0.0, -0.234951511025429, 121.178779602051, 246.075256347656, -0.054971843957901, 0.670040965080261, 124.896476745605, -86.2868957519531, 175.22102355957, 1.0, 44.5033950805664, 0.477111220359802, 261.507904052734, -20.1886329650879, 6.68851327896118, -31.689208984375, 0.0182122252881527, 26.8771457672119, 0.0, -7.41435670852661, 35.0574836730957, 90.3721313476562, 332.196563720703, 0.416658699512482, 64.3506240844727, 31.4538955688477, 18.6461048126221, 2.45638346672058
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2, 0.159530326724052, 4.15308141708374, 0.18223349750042, 0.558462142944336, 0.840469658374786, 5.44639158248901, -0.667453646659851, 266.920257568359, 211.035598754883, -0.0781453773379326, 0.441537857055664, -55.8846473693848, -319.013366699219, 252.222076416016, 0.0, 127.576095581055, 0.5277099609375, 571.235473632812, -37.350040435791, 17.63307762146, -152.474304199219, 0.03689269348979, 54.9831199645996, 2.0, -17.8516712188721, 76.2484512329102, 100.865699768066, 401.707397460938, 0.301302284002304, 120.55101776123, 35.5119285583496, 11.7720699310303, 8.42783260345459
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3, 0.127552330493927, 15.5378656387329, 0.258643597364426, 0.148239031434059, 0.872447669506073, 7.18648862838745, -0.120200976729393, 69.2947158813477, 398.157867431641, -0.0319538004696369, 0.851760983467102, 328.863159179688, -56.1882553100586, 322.849945068359, 1.0, 32.3919944763184, 0.690658211708069, 379.038208007812, -14.9368858337402, 16.6648445129395, -26.265344619751, 0.0356503427028656, 31.6017303466797, 1.0, -6.98228549957275, 59.6246643066406, 186.119918823242, 407.827911376953, 0.488007932901382, 150.917037963867, 29.9778594970703, 21.8641395568848, 7.7900242805481
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3, 0.121290273964405, 0.779259085655212, 0.352478742599487, 0.20414312183857, 0.878709733486176, 2.84884023666382, -0.165264204144478, 76.6347274780273, 298.762329101562, -0.0348976589739323, 0.795856893062592, 222.127593994141, -62.0396957397461, 241.863250732422, 2.0, 28.7684497833252, 0.644286513328552, 303.902954101562, -13.1004781723022, 12.9157371520996, -23.2895183563232, 0.0344055369496346, 26.0162143707275, 0.0, -4.91788101196289, 45.5320091247559, 112.154495239258, 329.865051269531, 0.385390371084213, 90.7947463989258, 21.92551612854, 15.9924840927124, 4.84852933883667
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3, 0.119332775473595, 20.0177955627441, 0.230346888303757, 0.173005923628807, 0.880667209625244, 0.0, -0.104631327092648, 58.7941207885742, 281.044647216797, -0.0385004356503487, 0.826994061470032, 222.250534057617, -35.5577812194824, 169.971496582031, 1.0, 19.9805221557617, 0.500153303146362, 205.529281616211, -13.0839414596558, 7.41561031341553, -12.0839128494263, 0.0218209661543369, 20.4995517730713, 0.0, -4.44643068313599, 40.5539016723633, 95.5098724365234, 299.284881591797, 0.493609577417374, 57.7629051208496, 29.0706882476807, 18.449312210083, 2.52011179924011
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H, 0.121673174202442, 19.5730171203613, 0.210457667708397, 0.4971664249897, 0.878326833248138, 9.42490100860596, -0.353650212287903, 191.307266235352, 193.487945556641, -0.0723697245121002, 0.502833545207977, 2.18068265914917, -136.082901000977, 137.634094238281, 1.0, 73.6141128540039, 0.357681393623352, 273.716979980469, -27.8475227355957, 17.1485042572021, -52.3640480041504, 0.04456527531147, 44.9960289001465, 0.0, -10.7155933380127, 46.8192520141602, 74.4532318115234, 337.975952148438, 0.4180548787117, 52.9609375, 19.1599655151367, 7.68003511428833, 6.59866189956665
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29, 0.244311273097992, 13.8267431259155, 0.24265168607235, 0.576456785202026, 0.755688726902008, 4.52518367767334, -0.521357119083405, 219.743682861328, 161.453475952148, -0.0906625911593437, 0.423543244600296, -58.2902069091797, -198.739852905273, 146.021224975586, 2.0, 83.7656707763672, 0.383059561252594, 344.761077880859, -34.5603256225586, 19.0362300872803, -75.7590713500977, 0.049938015639782, 53.5965538024902, 2.0, -13.174298286438, 93.1307601928711, 61.5456123352051, 288.06640625, 0.381090223789215, 55.6628761291504, 21.2727584838867, 7.84924221038818, 7.25655698776245
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3, 0.16179034113884, 17.533483505249, 0.168452322483063, 0.23111055791378, 0.838209629058838, 3.11908912658691, -0.162716597318649, 80.1042022705078, 266.501342773438, -0.0564501881599426, 0.768889427185059, 186.39714050293, -56.3984756469727, 187.633972167969, 2.0, 27.7645587921143, 0.541347324848175, 244.032455444336, -19.5659484863281, 16.8007946014404, -19.548023223877, 0.0484723784029484, 36.3667411804199, 2.0, -6.78166580200195, 56.0774307250977, 92.3708419799805, 290.528106689453, 0.466913968324661, 65.0349731445312, 14.1479301452637, 9.61207008361816, 5.82324838638306
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H, 0.137497961521149, 10.887020111084, 0.210690677165985, 0.475874245166779, 0.862502038478851, 4.43275213241577, -0.438914716243744, 218.288024902344, 240.421432495117, -0.0631229281425476, 0.524125754833221, 22.1334209442139, -201.334335327148, 221.748733520508, 2.0, 100.13077545166, 0.483418703079224, 423.083068847656, -28.9550838470459, 17.8626956939697, -92.3539657592773, 0.0389411970973015, 46.8177795410156, 0.0, -13.2819709777832, 63.0716133117676, 110.283584594727, 395.637847900391, 0.311814188957214, 101.718238830566, 31.406343460083, 12.3136558532715, 8.19378757476807
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H, 0.204672291874886, 15.8600254058838, 0.325246334075928, 0.533843338489532, 0.795327723026276, 12.389988899231, -0.357609421014786, 176.68684387207, 154.28450012207, -0.0715183615684509, 0.466156661510468, -22.4023456573486, -118.358474731445, 103.351654052734, 0.0, 58.4782829284668, 0.312267690896988, 221.71012878418, -23.6705265045166, 16.2299728393555, -39.1732635498047, 0.0490374006330967, 39.9005012512207, 1.0, -7.8342661857605, 67.7406616210938, 51.0637474060059, 263.230682373047, 0.534971296787262, 34.2064361572266, 16.8759651184082, 5.88603496551514, 5.37165641784668
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3, 0.11186183989048, 3.16917562484741, 0.177267998456955, 0.284426242113113, 0.888138175010681, 0.735878825187683, -0.47173810005188, 196.764465332031, 495.029876708984, -0.038994736969471, 0.715573728084564, 298.265411376953, -326.345733642578, 821.036926269531, 4.0, 136.120544433594, 1.1868222951889, 1147.38269042969, -26.97633934021, 20.8369674682617, -225.764144897461, 0.030120175331831, 47.813304901123, 0.0, -18.6620788574219, 77.385383605957, 342.458892822266, 614.408935546875, 0.18797579407692, 567.988708496094, 46.0374450683594, 29.7985534667969, 14.4148969650269
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3, 0.00331933540292084, 0.523745477199554, 0.0979548022150993, 0.189311355352402, 0.996680676937103, 1.05097603797913, -0.122998245060444, 70.5498275756836, 302.115783691406, -0.011268163099885, 0.810688674449921, 231.565948486328, -45.837215423584, 196.288864135742, 1.0, 26.2914943695068, 0.526715815067291, 242.126068115234, -4.19925689697266, 12.3981924057007, -17.0819530487061, 0.0332689471542835, 16.597448348999, 0.0, -1.56491851806641, 1.23700213432312, 112.588157653809, 371.428588867188, 0.423399031162262, 73.1501083374023, 28.7018947601318, 18.3781051635742, 4.62037992477417
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3, 0.228152677416801, 0.99256557226181, 0.198368266224861, 0.229629725217819, 0.771847307682037, 1.57208037376404, -0.331212401390076, 122.2294921875, 410.060028076172, -0.0554222874343395, 0.770370244979858, 287.830505371094, -176.300888061523, 591.460693359375, 4.0, 65.0614776611328, 1.11116361618042, 767.761596679688, -29.5007019042969, 17.2737579345703, -93.8431167602539, 0.0324518084526062, 46.7744598388672, 0.0, -15.7029142379761, 121.44327545166, 218.270645141602, 410.846221923828, 0.216476455330849, 314.828338623047, 37.6638603210449, 27.6121406555176, 9.19464015960693
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H, 0.274969071149826, 13.6567735671997, 0.284510135650635, 0.474286377429962, 0.725030899047852, 10.8381767272949, -0.363311439752579, 155.473373413086, 172.331481933594, -0.07553331553936, 0.525713622570038, 16.8581047058105, -119.095245361328, 132.008850097656, 1.0, 50.9649238586426, 0.402705579996109, 251.104095458984, -24.7601871490479, 17.8027820587158, -39.0400009155273, 0.0543090850114822, 42.5629692077637, 1.0, -8.11650943756104, 90.1361923217773, 56.4910926818848, 237.668655395508, 0.46602588891983, 43.2731399536133, 15.5491724014282, 6.11282777786255, 5.83583831787109
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3, 0.0381217151880264, 7.94190073013306, 0.121206320822239, 0.144763022661209, 0.961878299713135, 2.79126667976379, -0.141188219189644, 89.1383743286133, 526.615356445312, -0.0186801739037037, 0.855236947536469, 437.476989746094, -86.9371719360352, 513.611022949219, 1.0, 54.8872833251953, 0.834117591381073, 600.548217773438, -11.502387046814, 18.549825668335, -53.5318870544434, 0.0301253963261843, 30.0522136688232, 1.0, -7.08263778686523, 23.4735870361328, 324.265380859375, 592.280151367188, 0.338333487510681, 316.257904052734, 43.3169975280762, 31.0430030822754, 11.4221248626709
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3, 0.078952856361866, 3.90777492523193, 0.145012110471725, 0.377386063337326, 0.921047151088715, 0.811757504940033, -0.381178110837936, 147.219329833984, 242.883407592773, -0.0552840307354927, 0.622613966464996, 95.6640625, -148.698623657227, 245.323944091797, 1.0, 57.4306640625, 0.628870069980621, 394.022552490234, -21.5664520263672, 13.9405546188354, -58.007740020752, 0.0357355996966362, 35.507007598877, 1.0, -8.41313171386719, 30.7997245788574, 94.7494812011719, 359.303009033203, 0.34218618273735, 95.7015380859375, 25.3539295196533, 13.4440698623657, 5.43824863433838
InChI%3D1S%2FC3H8O%2Fc1-3%282%294%2Fh3-4H%2C1-2H3, 0.213957130908966, 26.5662460327148, 0.445614516735077, 0.190262407064438, 0.786042869091034, 8.73410415649414, -0.0897023379802704, 45.7681541442871, 194.784637451172, -0.0543341115117073, 0.80973756313324, 149.016479492188, -21.578145980835, 91.8344116210938, 1.0, 11.0096569061279, 0.381764084100723, 113.412559509277, -13.0702219009399, 9.37891292572021, -5.19068336486816, 0.0389890000224113, 22.4491348266602, 1.0, -3.14407825469971, 51.4679832458496, 46.8559875488281, 189.084808349609, 0.833637833595276, 22.0910243988037, 11.4163436889648, 8.74565601348877, 2.25612354278564
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3, 0.00420189509168267, 0.716022372245789, 0.142149403691292, 0.0535554885864258, 0.995798110961914, 2.61633729934692, -0.0459396950900555, 24.7755813598633, 437.839569091797, -0.00400335201993585, 0.946444511413574, 413.063995361328, -21.2523994445801, 375.577117919922, 1.0, 11.4615592956543, 0.811856508255005, 396.829528808594, -1.85201132297516, 14.0740814208984, -9.8316822052002, 0.0304228719323874, 15.9260931015015, 1.0, -0.856768488883972, 1.94386041164398, 202.551223754883, 460.671295166016, 0.368350714445114, 173.747665405273, 40.2234115600586, 30.1765880584717, 6.51088333129883
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H, 0.1858049929142, 17.058557510376, 0.443430304527283, 0.577449858188629, 0.814195036888123, 5.59205913543701, -0.542622923851013, 233.608795166016, 170.943710327148, -0.0958247780799866, 0.422550112009048, -62.6650886535645, -219.519454956055, 160.633804321289, 1.0, 94.5070266723633, 0.397065430879593, 380.153259277344, -38.7661552429199, 20.6153144836426, -88.8071517944336, 0.0509583167731762, 59.3814697265625, 0.0, -15.6829452514648, 75.1678695678711, 69.1557083129883, 329.384643554688, 0.272688388824463, 64.9848098754883, 19.5181713104248, 8.64182758331299, 8.3399772644043
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3, 0.251161217689514, 14.7683582305908, 0.440886080265045, 0.229452103376389, 0.748838782310486, 2.82851576805115, -0.134300768375397, 67.8081741333008, 227.713958740234, -0.0659266784787178, 0.770547866821289, 159.905776977539, -39.688850402832, 133.283401489258, 2.0, 20.0388164520264, 0.451009899377823, 172.972259521484, -19.4827938079834, 10.5446691513062, -11.7289333343506, 0.0356814861297607, 30.0274620056152, 0.0, -5.75759696960449, 74.2237014770508, 67.2945175170898, 221.298431396484, 0.545291900634766, 39.3881988525391, 10.8847579956055, 9.43324184417725, 3.11618304252625
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3, 0.0, 5.55248403549194, 0.140902906656265, 0.315408796072006, 1.0, 3.55968356132507, -0.120313949882984, 105.856163024902, 229.75959777832, -0.0230014026165009, 0.684591233730316, 123.903434753418, -40.3792572021484, 87.6427154541016, 0.0, 35.5269966125488, 0.261140048503876, 128.02197265625, -7.71963310241699, 8.46145057678223, -13.5519151687622, 0.0252117197960615, 16.1810836791992, 0.0, -2.5908305644989, 0.0, 77.1109390258789, 335.615753173828, 0.250435680150986, 29.4142780303955, 17.2279300689697, 10.9320697784424, 2.83979606628418
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, 0.231823429465294, 11.9552564620972, 0.29011145234108, 0.702998459339142, 0.768176555633545, 2.88161897659302, -0.527964413166046, 293.677825927734, 124.072486877441, -0.0788086503744125, 0.297001540660858, -169.605331420898, -220.557281494141, 93.1806564331055, 1.0, 122.68399810791, 0.223053470253944, 313.737945556641, -32.9223403930664, 14.8722724914551, -92.1378707885742, 0.0356008671224117, 47.7946128845215, 1.0, -13.7533168792725, 96.8443069458008, 51.8313217163086, 320.906005859375, 0.477038651704788, 38.9262466430664, 26.9223785400391, 11.1196212768555, 6.2128963470459
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3, 0.0, 31.5396366119385, 0.199925646185875, 0.442828267812729, 1.0, 2.70986580848694, -0.168812036514282, 145.494186401367, 183.0625, -0.0725647211074829, 0.557171702384949, 37.5683097839355, -55.4643249511719, 69.7858657836914, 0.0, 47.8030891418457, 0.212401285767555, 125.250190734863, -23.841625213623, 8.34721660614014, -18.2231750488281, 0.0254057105630636, 32.1888427734375, 0.0, -7.83332538604736, 0.0, 60.146411895752, 328.556701660156, 0.449470728635788, 22.9286136627197, 13.64075756073, 7.39924192428589, 2.74253368377686
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H, 0.0, 2.26430296897888, 0.16666667163372, 0.354385256767273, 1.0, 5.38303184509277, -0.13131707906723, 91.7042694091797, 167.065704345703, -0.0218861792236567, 0.645614743232727, 75.361442565918, -33.9809150695801, 61.9060173034668, 0.0, 23.7303104400635, 0.239231839776039, 95.8869323730469, -5.66348600387573, 10.3176698684692, -8.79324054718018, 0.0398719720542431, 15.9811553955078, 0.0, -1.46554017066956, 0.0, 43.2315902709961, 258.769989013672, 0.16666667163372, 16.0194187164307, 14.5607576370239, 6.559241771698, 2.66990303993225
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3, 0.113181635737419, 13.073935508728, 0.260540932416916, 0.283778160810471, 0.88681834936142, 5.14698314666748, -0.230343893170357, 119.579139709473, 301.803314208984, -0.0459318943321705, 0.716221868991852, 182.224182128906, -97.062873840332, 244.974975585938, 1.0, 50.3885498046875, 0.581360161304474, 342.037841796875, -19.3548946380615, 15.3829650878906, -40.9005928039551, 0.0365059450268745, 34.7378616333008, 1.0, -8.15581321716309, 47.692756652832, 127.174621582031, 373.689697265625, 0.46796640753746, 103.228157043457, 24.2171020507812, 15.3048982620239, 6.48211145401001
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3, 0.130020394921303, 23.5388813018799, 0.214147835969925, 0.236283496022224, 0.869979619979858, 1.3671361207962, -0.135436028242111, 81.0468902587891, 261.960113525391, -0.0455403365194798, 0.763716518878937, 180.913208007812, -46.4555053710938, 150.153671264648, 1.0, 27.7996501922607, 0.437756896018982, 196.609176635742, -15.6206541061401, 8.55713748931885, -15.9345626831055, 0.0249474141746759, 24.177791595459, 0.0, -5.35799360275269, 44.597900390625, 89.8541488647461, 298.409088134766, 0.527802407741547, 51.5037612915039, 22.4571018218994, 16.2628974914551, 2.93515801429749
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3, 0.335709273815155, 10.6367044448853, 0.160900101065636, 0.328800320625305, 0.664290726184845, 3.47045373916626, -0.445596933364868, 132.97509765625, 271.449981689453, -0.0939815565943718, 0.671199679374695, 138.474868774414, -180.210571289062, 367.874572753906, 1.0, 53.7784614562988, 0.909623563289642, 548.085144042969, -38.0084953308105, 21.3350944519043, -72.8816680908203, 0.052754133939743, 59.3435897827148, 1.0, -15.3715877532959, 135.769241333008, 109.78116607666, 268.655822753906, 0.265454649925232, 148.777694702148, 25.7159309387207, 15.7220697402954, 8.62844657897949
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3, 0.15908370912075, 19.6672668457031, 0.338468432426453, 0.416347295045853, 0.840916275978088, 7.30791234970093, -0.267897009849548, 148.407440185547, 208.04362487793, -0.0632160976529121, 0.583652675151825, 59.6361923217773, -95.4921798706055, 133.864852905273, 0.0, 52.8999900817871, 0.375549018383026, 229.357025146484, -22.533447265625, 14.0864753723145, -34.0382881164551, 0.0395186766982079, 36.6199226379395, 1.0, -8.03207111358643, 56.7055587768555, 74.1573715209961, 299.745513916016, 0.560090601444244, 47.7162704467773, 19.9695510864258, 8.07244873046875, 5.02113914489746
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H, 0.0423932075500488, 15.7917985916138, 0.500237584114075, 0.888067424297333, 0.957606792449951, 0.283172369003296, -0.54575389623642, 307.658264160156, 38.7774314880371, -0.109503611922264, 0.111932553350925, -268.880828857422, -189.068618774414, 23.830322265625, 0.0, 106.583801269531, 0.0687871426343918, 212.898941040039, -37.9359588623047, 5.35174560546875, -65.5001220703125, 0.0154480198398232, 43.2877044677734, 0.0, -13.142370223999, 14.6865205764771, 13.4338865280151, 331.749176025391, 0.225695297122002, 8.25567436218262, 15.0867929458618, 3.19320702552795, 1.85403561592102
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2, 0.0846046581864357, 5.90521240234375, 0.0734926536679268, 0.0846046581864357, 0.915395319461823, 1.55589830875397, -0.0505425930023193, 24.150993347168, 261.306030273438, -0.0252712965011597, 0.915395319461823, 237.155029296875, -14.4277381896973, 156.103515625, 2.0, 6.89407062530518, 0.546854674816132, 170.53125, -7.21386909484863, 10.8537473678589, -4.11849927902222, 0.0380223542451859, 18.0676174163818, 0.0, -2.05924963951111, 24.150993347168, 74.5916366577148, 261.306030273438, 0.5, 44.5608444213867, 20.7615165710449, 17.078483581543, 3.09827852249146
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H, 0.317272573709488, 10.0496463775635, 0.172388166189194, 0.430634021759033, 0.68272739648819, 6.6127462387085, -0.544040083885193, 200.963241577148, 265.705047607422, -0.0733429864048958, 0.569365978240967, 64.7417907714844, -253.886245727539, 335.677581787109, 0.0, 93.7831726074219, 0.719306588172913, 589.563842773438, -34.2268447875977, 26.6790180206299, -118.480659484863, 0.0571691244840622, 60.9058647155762, 2.0, -15.972583770752, 148.061050415039, 123.996116638184, 318.607238769531, 0.285271525382996, 156.650085449219, 30.1939296722412, 12.8480701446533, 12.4502515792847
InChI%3D1S%2FC6H14N2O%2Fc9-6-5-8-3-1-7-2-4-8%2Fh7%2C9H%2C1-6H2, 0.246177941560745, 9.1292200088501, 0.208441555500031, 0.128995329141617, 0.753822028636932, 8.41535568237305, -0.129826530814171, 44.4425582885742, 300.085845947266, -0.0457001477479935, 0.871004641056061, 255.643295288086, -44.7289276123047, 302.019470214844, 3.0, 15.3117227554321, 0.876617074012756, 346.748413085938, -15.7449989318848, 21.3805389404297, -15.4103860855103, 0.0620574094355106, 37.1255378723145, 2.0, -5.42459917068481, 84.8152923583984, 103.38809967041, 259.713104248047, 0.391884118318558, 104.054290771484, 22.897102355957, 17.9448986053467, 7.36620330810547
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3, 0.0, 0.779844164848328, 0.103349797427654, 0.221504077315331, 1.0, 2.07596874237061, -0.132942974567413, 94.3145065307617, 331.476776123047, -0.0133220497518778, 0.778495907783508, 237.162261962891, -56.60595703125, 198.946701049805, 0.0, 40.1582946777344, 0.46723997592926, 255.552658081055, -5.67241239547729, 12.9604520797729, -24.1023235321045, 0.0304385107010603, 18.6328639984131, 0.0, -2.41526365280151, 0.0, 141.139923095703, 425.791290283203, 0.108760438859463, 84.7097702026367, 30.0286884307861, 17.4913120269775, 5.5184473991394
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29, 0.388221740722656, 6.63808298110962, 0.185684844851494, 0.443962424993515, 0.611778259277344, 3.2368905544281, -0.524715721607208, 154.453369140625, 193.444030761719, -0.0969811677932739, 0.556037545204163, 38.990650177002, -182.547241210938, 228.629989624023, 2.0, 53.7339286804199, 0.657176494598389, 411.177215576172, -33.7394943237305, 23.694803237915, -63.5077095031738, 0.0681085959076881, 57.4342994689941, 3.0, -11.7378826141357, 135.061340332031, 67.2986755371094, 212.836059570312, 0.304292470216751, 79.5397796630859, 19.6915512084961, 7.65244913101196, 8.24336051940918
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3, 0.143908843398094, 32.53564453125, 0.317218124866486, 0.268642663955688, 0.856091141700745, 0.418995469808578, -0.111862495541573, 84.5293121337891, 230.1240234375, -0.0484983809292316, 0.731357336044312, 145.594711303711, -35.1979064941406, 95.823371887207, 1.0, 26.5974292755127, 0.30453634262085, 131.021286010742, -15.2601766586304, 6.28786754608154, -11.075138092041, 0.0199834778904915, 21.5480442047119, 0.0, -4.80166530609131, 45.2813949584961, 72.4092864990234, 269.371948242188, 0.718521237373352, 30.15114402771, 16.2699298858643, 11.8900699615479, 1.9784984588623
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2, 0.0844550952315331, 11.7514505386353, 0.0669617801904678, 0.348530828952789, 0.915544927120209, 1.25913190841675, -0.325127720832825, 175.115371704102, 327.323333740234, -0.037668339908123, 0.651469171047211, 152.207962036133, -163.356750488281, 305.344268798828, 1.0, 87.984733581543, 0.60772442817688, 468.700988769531, -18.9260330200195, 18.2310829162598, -82.0767517089844, 0.036285188049078, 37.1571159362793, 0.0, -9.50917053222656, 42.4335098266602, 164.459899902344, 460.005187988281, 0.276937991380692, 153.416763305664, 37.6771011352539, 19.682897567749, 9.16000080108643
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3, 0.0467213839292526, 8.6324577331543, 0.170452907681465, 0.0914762616157532, 0.953278601169586, 2.52641439437866, -0.0636250674724579, 35.8677597045898, 356.231353759766, -0.0178506374359131, 0.908523738384247, 320.363586425781, -24.9473323822021, 247.771865844727, 1.0, 14.0637159347534, 0.631911337375641, 272.719207763672, -6.99921894073486, 12.9437952041626, -9.78182697296143, 0.0330115407705307, 19.9430141448975, 1.0, -2.74438738822937, 18.3194122314453, 139.677993774414, 373.779693603516, 0.471219152212143, 97.151123046875, 27.8490676879883, 20.110933303833, 5.07525014877319
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2, 0.036565326154232, 7.01443815231323, 0.118422865867615, 0.279603034257889, 0.96343469619751, 0.0, -0.173307627439499, 88.4140243530273, 227.798645019531, -0.0465327203273773, 0.720396995544434, 139.384628295898, -54.8020668029785, 141.197479248047, 1.0, 27.957633972168, 0.446526944637299, 195.999542236328, -14.7142362594604, 9.16101837158203, -17.3291091918945, 0.028971066698432, 23.8752536773682, 0.0, -4.65282773971558, 11.5624189376831, 72.0328216552734, 304.650268554688, 0.606658339500427, 44.6484336853027, 21.7467231750488, 15.2312774658203, 2.8968300819397
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, 0.279039442539215, 15.3601922988892, 0.461804836988449, 0.622184634208679, 0.720960557460785, 0.0, -0.554720640182495, 156.880798339844, 95.2642822265625, -0.135398030281067, 0.377815365791321, -61.6165161132812, -139.870086669922, 84.9346923828125, 1.0, 39.5567207336426, 0.336848527193069, 224.804779052734, -34.1399459838867, 12.1308927536011, -35.2675514221191, 0.0481107644736767, 46.2708396911621, 1.0, -8.60821914672852, 70.3584213256836, 24.0204200744629, 181.786651611328, 0.433564394712448, 21.415864944458, 7.99337911605835, 6.88862085342407, 3.05874490737915
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3, 0.097164586186409, 9.12460803985596, 0.24506214261055, 0.260308146476746, 0.902835428714752, 4.99841690063477, -0.223583817481995, 108.508239746094, 308.337097167969, -0.0299595315009356, 0.739691853523254, 199.828872680664, -93.1998748779297, 264.836853027344, 1.0, 45.2311553955078, 0.635335981845856, 358.036712646484, -12.4884910583496, 16.2601509094238, -38.8499336242676, 0.0390076339244843, 28.7486419677734, 1.0, -5.20576953887939, 40.5026054382324, 128.528884887695, 376.342742919922, 0.453823357820511, 110.396003723145, 30.8306884765625, 17.4913120269775, 6.77796792984009
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H, 0.365718394517899, 10.887809753418, 0.238836407661438, 0.524602353572845, 0.634281635284424, 5.02465677261353, -0.478630602359772, 174.094375610352, 157.765319824219, -0.0999496430158615, 0.475397646427155, -16.3290576934814, -158.83821105957, 143.940093994141, 0.0, 57.7749061584473, 0.4337377846241, 302.778289794922, -33.1692581176758, 19.9912967681885, -52.7119979858398, 0.0602402091026306, 53.1605567932129, 2.0, -11.0075397491455, 121.367195129395, 52.3559494018555, 210.492492675781, 0.392114788293839, 47.7679138183594, 17.6779651641846, 5.88603496551514, 6.63430595397949
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3, 0.0, 1.27461719512939, 0.153654783964157, 0.187942937016487, 1.0, 3.17141485214233, -0.0751379281282425, 57.425235748291, 248.120895385742, -0.0123219154775143, 0.812057077884674, 190.695648193359, -22.9581031799316, 99.1965408325195, 0.0, 17.5460586547852, 0.32465323805809, 122.154647827148, -3.76491379737854, 9.64329433441162, -7.01475954055786, 0.0315608456730843, 13.4082078933716, 0.0, -1.15035486221313, 0.0, 75.8123779296875, 305.546142578125, 0.217903792858124, 30.3091201782227, 17.2279300689697, 10.9320697784424, 2.94647121429443
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2, 0.205191016197205, 23.5026817321777, 0.376232892274857, 0.371546059846878, 0.794808983802795, 10.3039264678955, -0.207550197839737, 110.285781860352, 186.543579101562, -0.0669951438903809, 0.6284539103508, 76.2578048706055, -61.6069946289062, 104.205543518066, 1.0, 32.7360572814941, 0.351062089204788, 165.812530517578, -19.8861255645752, 14.7777557373047, -18.2867660522461, 0.0497853569686413, 34.6638793945312, 1.0, -5.90278577804565, 60.9067192077637, 55.3716125488281, 235.922637939453, 0.701161861419678, 30.9312648773193, 10.0827579498291, 6.559241771698, 4.38647174835205
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2, 0.0498057343065739, 0.917176425457001, 0.280326962471008, 0.386549204587936, 0.950194239616394, 5.84297275543213, -0.483364790678024, 191.713226318359, 304.247497558594, -0.0539745837450027, 0.613450765609741, 112.534278869629, -239.729949951172, 380.44970703125, 4.0, 95.0822372436523, 0.767096400260925, 620.1796875, -26.7692756652832, 20.8992595672607, -118.896644592285, 0.0421389415860176, 47.6685333251953, 0.0, -13.2765092849731, 24.7016887664795, 150.894821166992, 471.259033203125, 0.237717106938362, 188.688110351562, 38.1946868896484, 26.9053115844727, 10.3652124404907
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3, 0.107714869081974, 15.8015756607056, 0.235910564661026, 0.155762791633606, 0.892285108566284, 0.808917820453644, -0.1385128647089, 56.4775161743164, 306.109161376953, -0.0416152328252792, 0.844237208366394, 249.631652832031, -50.2229194641113, 272.209136962891, 2.0, 20.4779949188232, 0.750742197036743, 322.432037353516, -15.089129447937, 10.3893899917603, -18.2101612091064, 0.0286535359919071, 25.4785194396973, 1.0, -5.47111701965332, 39.0559768676758, 110.991104125977, 323.530700683594, 0.443527340888977, 98.6994018554688, 28.6510677337646, 22.7509326934814, 3.76705455780029
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3, 0.013813603669405, 2.78530073165894, 0.102309085428715, 0.239997491240501, 0.986186385154724, 0.598451793193817, -0.177155926823616, 103.41145324707, 327.47412109375, -0.0170970167964697, 0.760002493858337, 224.06266784668, -76.3339309692383, 241.727447509766, 0.0, 44.5585021972656, 0.561001479625702, 318.061370849609, -7.36685752868652, 14.0119037628174, -32.8911895751953, 0.0325188487768173, 21.3787612915039, 0.0, -3.17427277565002, 5.95208263397217, 141.103881835938, 424.933502197266, 0.467953950166702, 104.156875610352, 27.7371025085449, 17.2208976745605, 6.03752708435059
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3, 0.282499104738235, 9.5046911239624, 0.190625265240669, 0.501282334327698, 0.717500925064087, 2.24767231941223, -0.573809266090393, 185.917861938477, 184.966659545898, -0.102072462439537, 0.498717665672302, -0.951190829277039, -212.816986083984, 211.728179931641, 1.0, 68.9540557861328, 0.570873558521271, 424.545166015625, -37.8570976257324, 15.5174121856689, -78.9305267333984, 0.0418389327824116, 53.3745079040527, 1.0, -14.0406112670898, 104.774543762207, 68.6012725830078, 266.109985351562, 0.311620384454727, 78.5267028808594, 24.2035503387451, 11.8164491653442, 5.75516796112061
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3, 0.258084297180176, 8.70164680480957, 0.191249772906303, 0.265034377574921, 0.741915702819824, 6.9343409538269, -0.302177518606186, 121.211837768555, 336.132019042969, -0.0604858733713627, 0.734965622425079, 214.920181274414, -138.199035644531, 383.239135742188, 2.0, 55.435489654541, 0.837967097759247, 521.438171386719, -27.6628437042236, 23.1532459259033, -63.2044792175293, 0.0506254658102989, 50.816089630127, 1.0, -12.6514310836792, 118.033271789551, 153.727920532227, 339.310607910156, 0.315648287534714, 175.272064208984, 32.0658950805664, 19.3361053466797, 10.5889949798584
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, 0.157327875494957, 6.915696144104, 0.192894145846367, 0.301014721393585, 0.842672109603882, 0.837144017219543, -0.253258228302002, 107.850318908691, 250.438858032227, -0.0535642057657242, 0.698985278606415, 142.58854675293, -90.7396774291992, 210.706314086914, 2.0, 38.6416015625, 0.588090062141418, 301.445983886719, -19.1914749145508, 14.433705329895, -32.5110473632812, 0.0402850732207298, 33.6251792907715, 1.0, -6.87609815597534, 56.3688774108887, 89.7295379638672, 301.920318603516, 0.359585016965866, 75.4937896728516, 25.0767230987549, 12.3232774734497, 5.17144060134888
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2, 0.281938165426254, 15.0477561950684, 0.250268638134003, 0.236975342035294, 0.718061804771423, 11.5878000259399, -0.198584035038948, 89.220703125, 287.277130126953, -0.0565664432942867, 0.763024628162384, 198.056411743164, -74.7664566040039, 240.73664855957, 2.0, 33.5914001464844, 0.639410495758057, 315.503112792969, -21.2971420288086, 22.304178237915, -28.1494083404541, 0.0592411905527115, 43.6013221740723, 1.0, -8.0183277130127, 106.149108886719, 108.159202575684, 270.348693847656, 0.472192406654358, 90.6368255615234, 23.316722869873, 13.3452768325806, 8.39747428894043
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3, 0.156330212950706, 0.13484762609005, 0.17197597026825, 0.324683725833893, 0.843669772148132, 0.551658034324646, -0.518833458423615, 186.199600219727, 387.280334472656, -0.0484291948378086, 0.675316274166107, 201.080718994141, -297.540557861328, 618.860656738281, 4.0, 106.78173828125, 1.07913219928741, 916.401245117188, -27.77317237854, 18.6633911132812, -170.633544921875, 0.0325441062450409, 46.4365615844727, 0.0, -15.9273567199707, 89.6522445678711, 222.09748840332, 483.827697753906, 0.19729195535183, 354.904174804688, 39.8502731323242, 25.4257259368896, 10.7030801773071
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3, 0.130278840661049, 4.85668992996216, 0.310881644487381, 0.253308355808258, 0.869721174240112, 1.63272702693939, -0.213023349642754, 126.716468811035, 373.529449462891, -0.0412447862327099, 0.746691644191742, 246.812973022461, -106.564056396484, 314.125030517578, 2.0, 63.3893928527832, 0.627941191196442, 420.689086914062, -20.6325359344482, 11.8543634414673, -53.308235168457, 0.0236970726400614, 32.4869003295898, 0.0, -10.3213415145874, 65.1714553833008, 186.856582641602, 435.074462890625, 0.375631362199783, 157.139755249023, 26.3526878356934, 20.3653125762939, 5.9300971031189
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3, 0.112183012068272, 9.32886981964111, 0.0925065875053406, 0.297793865203857, 0.887816965579987, 0.523657321929932, -0.242473766207695, 110.751327514648, 261.154663085938, -0.0445387102663517, 0.702206134796143, 150.403350830078, -90.1774444580078, 212.640899658203, 0.0, 41.1890830993652, 0.571759819984436, 302.818359375, -16.5642127990723, 14.8344297409058, -33.5375328063965, 0.0398875772953033, 31.3986415863037, 0.0, -6.16033029556274, 41.7215385437012, 97.1249923706055, 330.184478759766, 0.428198307752609, 79.0824279785156, 22.3519306182861, 14.7640695571899, 5.51701307296753
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2, 0.238668695092201, 25.162540435791, 0.364921301603317, 0.477955400943756, 0.76133131980896, 8.5894660949707, -0.276461064815521, 123.216651916504, 134.582824707031, -0.0895024463534355, 0.522044599056244, 11.3661680221558, -71.2715148925781, 77.8459854125977, 1.0, 31.7651863098145, 0.301963329315186, 149.117492675781, -23.0736846923828, 15.5800285339355, -18.37375831604, 0.0604346804320812, 38.6537132263184, 1.0, -5.94838333129883, 61.5286636352539, 34.6953773498535, 196.270797729492, 0.662332355976105, 20.0686531066895, 8.74917221069336, 4.37282800674438, 4.01652336120605
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3, 0.128836333751678, 18.2434883117676, 0.173381194472313, 0.256692588329315, 0.871163666248322, 2.70994448661804, -0.221639141440392, 107.650924682617, 311.725891113281, -0.0444913879036903, 0.743307411670685, 204.074981689453, -92.9503173828125, 269.157196044922, 2.0, 45.1463050842285, 0.641802787780762, 362.107543945312, -18.6586570739746, 15.4198369979858, -38.9812126159668, 0.036768451333046, 34.0784950256348, 0.0, -7.82500886917114, 54.0309753417969, 130.730621337891, 365.345855712891, 0.344407230615616, 112.878295898438, 31.26389503479, 19.3361053466797, 6.46672248840332
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1, 0.134380757808685, 7.15824460983276, 0.192416131496429, 0.198148816823959, 0.865619242191315, 0.108922101557255, -0.27301436662674, 108.379997253418, 438.582641601562, -0.0377324000000954, 0.801851212978363, 330.20263671875, -149.328659057617, 604.2900390625, 2.0, 59.2798080444336, 1.1048104763031, 753.618713378906, -20.6382141113281, 14.7482080459595, -81.6771926879883, 0.0269638318568468, 35.3864212036133, 1.0, -11.2883310317993, 73.5012512207031, 239.888305664062, 473.461364746094, 0.240299105644226, 330.524078369141, 56.807788848877, 33.7542114257812, 8.06671905517578
InChI%3D1S%2FC14H11N%2Fc1-2-15-13-9-5-3-7-11%2813%2912-8-4-6-10-14%2812%2915%2Fh2-10H%2C1H2, 0.00417174631729722, 0.565389037132263, 0.0986908823251724, 0.38874340057373, 0.99582827091217, 1.3317791223526, -0.293825030326843, 181.138275146484, 284.820190429688, -0.0223698765039444, 0.61125659942627, 103.681915283203, -136.910263061523, 215.276458740234, 1.0, 84.4029159545898, 0.462007820606232, 352.186737060547, -10.423433303833, 16.2077732086182, -63.7944946289062, 0.0347837284207344, 26.6312065124512, 0.0, -4.85688734054565, 1.94386041164398, 132.714385986328, 464.014617919922, 0.290858864784241, 100.30989074707, 33.0747222900391, 14.0052766799927, 7.55214881896973
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2, 0.0, 19.5005855560303, 0.122726194560528, 0.454554498195648, 1.0, 0.32420414686203, -0.274402797222137, 178.999969482422, 214.792129516602, -0.0477904006838799, 0.545445501804352, 35.792163848877, -108.057647705078, 129.664459228516, 0.0, 70.48876953125, 0.329271346330643, 237.722106933594, -18.8194828033447, 12.5298881530762, -42.55224609375, 0.0318185351788998, 31.3493709564209, 0.0, -7.41096305847168, 0.0, 84.5834426879883, 393.792083740234, 0.278834581375122, 51.0608367919922, 24.0211372375488, 10.2588634490967, 4.93417072296143
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2, 0.0, 41.0836524963379, 0.500762104988098, 0.56639438867569, 1.0, 26.646110534668, -0.168700754642487, 184.775909423828, 141.455963134766, -0.0843503773212433, 0.433605581521988, -43.3199462890625, -55.0355644226074, 42.1327056884766, 0.0, 60.2797927856445, 0.129149556159973, 97.1682662963867, -27.5177822113037, 14.4974765777588, -17.9543552398682, 0.0444391779601574, 42.0152587890625, 0.0, -8.97717761993408, 0.0, 46.1474456787109, 326.231872558594, 0.5, 13.7450313568115, 7.45358610153198, 3.0264139175415, 4.7295389175415
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H, 0.0746200233697891, 11.0233421325684, 0.126062422990799, 0.330453872680664, 0.925379991531372, 3.52220273017883, -0.218846589326859, 122.473518371582, 248.14860534668, -0.0330858938395977, 0.669546127319336, 125.675094604492, -81.1093902587891, 164.339050292969, 1.0, 45.3913955688477, 0.443414032459259, 245.448440551758, -12.2623643875122, 15.6708269119263, -30.0609340667725, 0.0422824919223785, 27.9331912994385, 0.0, -4.54470348358154, 27.6558322906494, 91.969367980957, 342.96630859375, 0.398590117692947, 60.9076881408691, 26.4611377716064, 11.158863067627, 5.80795526504517
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29, 0.161636143922806, 5.9238109588623, 0.228908434510231, 0.235524818301201, 0.838363826274872, 1.16621553897858, -0.291458457708359, 117.876029968262, 382.606384277344, -0.0357048362493515, 0.764475166797638, 264.730346679688, -145.869842529297, 473.4697265625, 2.0, 58.9948844909668, 0.946026682853699, 619.339538574219, -17.8696441650391, 20.3159980773926, -73.0052947998047, 0.0405928306281567, 38.1856422424316, 1.0, -8.94344234466553, 80.8960494995117, 191.487777709961, 419.586364746094, 0.262967467308044, 236.963272094727, 35.159481048584, 21.8205184936523, 10.167799949646
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3, 0.199710443615913, 3.71575284004211, 0.205971166491508, 0.322304755449295, 0.800289571285248, 0.241575598716736, -0.382547676563263, 140.371032714844, 295.151641845703, -0.0512244738638401, 0.677695214748383, 154.780609130859, -166.608184814453, 350.319274902344, 4.0, 61.1347732543945, 0.804365158081055, 516.927490234375, -22.3094215393066, 15.6196880340576, -72.5616455078125, 0.0358642339706421, 37.9291076660156, 1.0, -9.71625900268555, 86.9784317016602, 128.54524230957, 348.544250488281, 0.254357188940048, 152.571990966797, 33.639102935791, 24.4208984375, 6.8027286529541
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3, 0.110266976058483, 4.30896902084351, 0.282447218894958, 0.539987683296204, 0.889733016490936, 2.23841118812561, -0.564474999904633, 233.222106933594, 198.680541992188, -0.0757440701127052, 0.460012316703796, -34.5415725708008, -243.798263549805, 207.690292358398, 2.0, 100.729248046875, 0.480872929096222, 451.488555908203, -32.7140655517578, 13.3245458602905, -105.29711151123, 0.0308508072048426, 46.0386123657227, 0.0, -14.1292915344238, 47.6245956420898, 85.8106536865234, 384.278045654297, 0.301402568817139, 89.7019882202148, 24.5687580108643, 11.10924243927, 5.75490665435791
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2, 0.19009180366993, 6.93661308288574, 0.197033479809761, 0.463798075914383, 0.809908211231232, 10.6083002090454, -0.362582057714462, 187.913681030273, 217.2490234375, -0.0766818523406982, 0.536201953887939, 29.3353404998779, -146.904724121094, 169.838134765625, 2.0, 76.135612487793, 0.419185012578964, 316.742858886719, -31.0686264038086, 21.6329669952393, -59.5203170776367, 0.0533932819962502, 52.7015914916992, 1.0, -12.5878477096558, 77.0181045532227, 88.0211944580078, 328.144592285156, 0.385465145111084, 68.8120727539062, 20.0339641571045, 5.88603496551514, 8.76487159729004
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2, 0.0, 36.5765151977539, 0.198054999113083, 0.613016784191132, 1.0, 0.336342394351959, -0.210434973239899, 146.306060791016, 92.359619140625, -0.105217486619949, 0.386983245611191, -53.9464454650879, -50.2236061096191, 31.7049961090088, 0.0, 34.9182357788086, 0.13284270465374, 81.9286041259766, -25.1118030548096, 4.83842754364014, -11.9866514205933, 0.0202728249132633, 29.950231552124, 0.0, -5.99332571029663, 0.0, 22.0430717468262, 238.665679931641, 0.5, 7.56689453125, 10.5471715927124, 5.21282815933228, 1.15476655960083
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H, 0.226624295115471, 15.8275833129883, 0.205633968114853, 0.544648349285126, 0.773375689983368, 8.11597347259521, -0.409490883350372, 190.088623046875, 158.923034667969, -0.0873180478811264, 0.455351650714874, -31.1655979156494, -142.917098999023, 119.485412597656, 1.0, 66.343147277832, 0.342353641986847, 262.402496337891, -30.4750175476074, 15.5891189575195, -49.8797302246094, 0.0446664728224277, 46.064136505127, 0.0, -10.6361360549927, 79.0945205688477, 55.4659881591797, 269.917144775391, 0.395281612873077, 41.7018013000488, 18.5261726379395, 6.95382785797119, 5.4407844543457
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3, 0.183583483099937, 2.54565262794495, 0.196231469511986, 0.241832435131073, 0.816416501998901, 0.629463970661163, -0.322195112705231, 116.986686706543, 366.764312744141, -0.0496880896389484, 0.758167564868927, 249.777633666992, -155.862213134766, 488.642761230469, 4.0, 56.5924263000488, 1.01011216640472, 644.505004882812, -24.0366630554199, 14.2031650543213, -75.3984985351562, 0.0293604880571365, 38.2398300170898, 0.0, -11.6277599334717, 88.8086929321289, 177.422607421875, 394.942321777344, 0.237101957201958, 236.381439208984, 32.8102722167969, 25.4257259368896, 6.87079572677612
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3, 0.27482470870018, 4.66385221481323, 0.289427250623703, 0.366016626358032, 0.725175261497498, 2.54858708381653, -0.370469450950623, 165.102752685547, 285.977172851562, -0.0726863369345665, 0.633983373641968, 120.87442779541, -167.111328125, 289.456268310547, 3.0, 74.4745407104492, 0.641696214675903, 456.567596435547, -32.7873497009277, 24.0559024810791, -75.3805694580078, 0.0533295795321465, 56.8432502746582, 0.0, -14.7897157669067, 123.967918395996, 128.998565673828, 327.112030029297, 0.311341047286987, 130.567916870117, 23.2115516662598, 11.1864490509033, 10.8511352539062
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2, 0.113192059099674, 6.83229064941406, 0.129669025540352, 0.113192059099674, 0.886807918548584, 1.76702332496643, -0.10652007162571, 39.8196868896484, 311.969024658203, -0.0361516624689102, 0.886807918548584, 272.149322509766, -37.4725608825684, 293.580352783203, 3.0, 14.0081157684326, 0.834536015987396, 331.052917480469, -12.7177457809448, 19.14528465271, -13.1824235916138, 0.0544226802885532, 31.8630294799805, 2.0, -4.47395944595337, 39.8196868896484, 109.747177124023, 311.969024658203, 0.349363148212433, 103.278251647949, 23.8618946075439, 18.3781051635742, 6.73509454727173
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2, 0.26803532242775, 8.51701068878174, 0.195346176624298, 0.392101883888245, 0.731964707374573, 3.27441811561584, -0.603822648525238, 200.059310913086, 310.163452148438, -0.0678797960281372, 0.607898116111755, 110.104148864746, -308.084045410156, 477.640441894531, 2.0, 102.074806213379, 0.936141014099121, 785.724487304688, -34.6338157653809, 30.3822269439697, -157.191497802734, 0.059546984732151, 65.0160446166992, 2.0, -17.6709613800049, 136.757720947266, 158.252456665039, 373.465026855469, 0.233461573719978, 243.703033447266, 33.7207221984863, 14.2392768859863, 15.5017032623291
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3, 0.0749377682805061, 2.57346510887146, 0.162676706910133, 0.289522290229797, 0.925062239170074, 0.0306957773864269, -0.408856421709061, 145.526092529297, 357.116027832031, -0.0466621704399586, 0.710477709770203, 211.589935302734, -205.508453369141, 504.310668945312, 3.0, 73.1475448608398, 1.00331950187683, 709.819152832031, -23.4543724060059, 15.602858543396, -103.297210693359, 0.0310416854918003, 39.0572319030762, 0.0, -11.7891550064087, 37.666877746582, 179.501556396484, 464.975250244141, 0.260415077209473, 253.48779296875, 42.8598594665527, 27.1381397247314, 7.84265422821045
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3, 0.0, 47.2984580993652, 0.184007868170738, 0.345160961151123, 1.0, 4.31079816818237, -0.0855456292629242, 116.825912475586, 221.642013549805, -0.0407496951520443, 0.654839038848877, 104.816101074219, -28.9544525146484, 54.9323577880859, 0.0, 39.5418243408203, 0.162297084927559, 83.8868103027344, -13.7924642562866, 6.65795755386353, -9.8001537322998, 0.0196708682924509, 20.4504222869873, 0.0, -4.66830682754517, 0.0, 75.0187149047852, 338.467926025391, 0.578054189682007, 18.5928421020508, 12.9975509643555, 8.94244861602783, 2.25350522994995
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3, 0.177639350295067, 17.7745170593262, 0.259353280067444, 0.198398798704147, 0.822360634803772, 7.23489427566528, -0.160480037331581, 74.8293304443359, 302.3369140625, -0.0449579060077667, 0.80160117149353, 227.507598876953, -60.5276565551758, 244.553100585938, 2.0, 28.2231006622314, 0.648396015167236, 305.080749511719, -16.9566040039062, 15.6349143981934, -22.8289890289307, 0.0414536409080029, 32.5915184020996, 1.0, -6.39545917510986, 66.9995651245117, 114.031288146973, 310.166687011719, 0.487601637840271, 92.237174987793, 22.4638957977295, 18.3781051635742, 5.89696216583252
InChI%3D1S%2FC4H8O%2Fc1-3-4%282%295%2Fh3H2%2C1-2H3, 0.13823276758194, 37.8693466186523, 0.355480760335922, 0.278025954961777, 0.86176723241806, 2.60479807853699, -0.101128794252872, 92.5059204101562, 240.218124389648, -0.0454890616238117, 0.721974015235901, 147.712203979492, -33.6479835510254, 87.3766250610352, 1.0, 30.7789440155029, 0.262609869241714, 121.024604797363, -15.1353044509888, 7.56244897842407, -11.1954927444458, 0.0227288920432329, 22.69775390625, 0.0, -5.03587961196899, 45.9933662414551, 79.9263458251953, 286.730682373047, 0.823365390300751, 29.072301864624, 13.1763439178467, 9.70365619659424, 2.51620841026306
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3, 0.176151156425476, 14.1949462890625, 0.483215779066086, 0.287025660276413, 0.823848843574524, 14.0569858551025, -0.146987065672874, 91.8097457885742, 228.056259155273, -0.0387004837393761, 0.712974369525909, 136.246505737305, -47.0161628723145, 116.788581848145, 0.0, 29.3668174743652, 0.365117222070694, 163.804748535156, -12.3789701461792, 12.6721038818359, -15.038872718811, 0.0396169126033783, 25.0510730743408, 1.0, -3.95961165428162, 56.3447685241699, 72.9474487304688, 263.521240234375, 0.520833790302277, 37.3566970825195, 14.9431371688843, 9.83886337280273, 4.05337524414062
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H, 0.07428939640522, 11.6105470657349, 0.224007546901703, 0.424826562404633, 0.925710618495941, 4.71997261047363, -0.36568808555603, 198.68603515625, 269.001403808594, -0.0420556701719761, 0.575173437595367, 70.3153533935547, -171.027709960938, 231.554733276367, 1.0, 92.9229583740234, 0.495105743408203, 402.582458496094, -19.668909072876, 19.2918910980225, -79.9875106811523, 0.0412495397031307, 38.9608001708984, 0.0, -9.19890117645264, 34.744213104248, 125.808570861816, 432.943206787109, 0.33417209982872, 108.29524230957, 30.3499298095703, 11.8900699615479, 9.02257442474365
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3, 0.112535163760185, 2.62930250167847, 0.249823182821274, 0.285180747509003, 0.887464821338654, 0.385345488786697, -0.366289407014847, 136.412338256836, 341.924102783203, -0.0389582067728043, 0.714819252490997, 205.511749267578, -175.209564208984, 439.171203613281, 3.0, 65.2509918212891, 0.918121993541718, 614.380798339844, -18.6351299285889, 15.3307151794434, -83.8091201782227, 0.0320500694215298, 33.9658432006836, 0.0, -8.91386127471924, 53.8296699523926, 163.554748535156, 424.506744384766, 0.237950250506401, 210.071578979492, 36.7314796447754, 30.8545188903809, 7.33323955535889
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3, 0.192835032939911, 25.0016288757324, 0.298709332942963, 0.288640111684799, 0.807164967060089, 6.48911762237549, -0.210444614291191, 108.223838806152, 266.720031738281, -0.0555259250104427, 0.711359918117523, 158.496200561523, -78.904914855957, 194.462905883789, 0.0, 40.5778656005859, 0.518645346164703, 273.367828369141, -20.8191051483154, 14.6896505355835, -29.5849151611328, 0.0391782633960247, 35.5087547302246, 1.0, -7.80599641799927, 72.3023147583008, 100.005043029785, 302.641571044922, 0.49431374669075, 72.9126739501953, 24.6435165405273, 13.118483543396, 5.50779438018799
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H, 0.140995696187019, 23.5231037139893, 0.249291017651558, 0.502615332603455, 0.859004318714142, 11.1639699935913, -0.301831960678101, 169.335739135742, 167.573471069336, -0.0761373341083527, 0.497384637594223, -1.76226985454559, -101.689964294434, 100.631683349609, 1.0, 57.0507698059082, 0.298690795898438, 202.321640014648, -25.6513690948486, 15.342456817627, -34.2602844238281, 0.0455388464033604, 40.9938278198242, 0.0, -8.64218235015869, 47.5027465820312, 56.4570426940918, 289.406463623047, 0.495194613933563, 33.9037399291992, 18.63596534729, 6.84403514862061, 5.1690149307251
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3, 0.066587783396244, 16.9539222717285, 0.123332180082798, 0.114905804395676, 0.933412194252014, 0.0, -0.0559989437460899, 37.6934089660645, 290.344055175781, -0.0269444268196821, 0.885094225406647, 252.650650024414, -18.3697528839111, 141.498168945312, 1.0, 12.3648509979248, 0.431347578763962, 159.867919921875, -8.83878135681152, 10.098219871521, -6.02596712112427, 0.0307837408035994, 18.9370021820068, 0.0, -2.8994517326355, 21.8432884216309, 95.2437286376953, 306.194183349609, 0.77616161108017, 46.4167022705078, 17.603515625, 15.0344839096069, 3.3125946521759
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 0.0, , , , , , , , , 1.0, , , , , , , 24.5243434906006, 10.4856557846069, 
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H, 0.132819727063179, 18.3230133056641, 0.202089697122574, 0.532332599163055, 0.867180287837982, 8.25572776794434, -0.400446474552155, 185.822189331055, 163.249389648438, -0.0790187269449234, 0.467667400836945, -22.5727939605713, -139.784484863281, 122.804130554199, 1.0, 64.8652420043945, 0.351802140474319, 262.588623046875, -27.5831928253174, 14.7625093460083, -48.7947883605957, 0.0422907806932926, 42.345703125, 0.0, -9.62850856781006, 46.3635902404785, 56.985725402832, 302.707977294922, 0.39520263671875, 42.867431640625, 19.1599655151367, 7.68003511428833, 5.15317249298096
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2, 0.0957488939166069, 23.5254383087158, 0.129341155290604, 0.189398676156998, 0.904251098632812, 3.43927240371704, -0.0824676752090454, 53.235050201416, 227.838973999023, -0.0390098094940186, 0.81060129404068, 174.603912353516, -23.1795196533203, 99.2052841186523, 1.0, 14.9629888534546, 0.352950751781464, 122.384803771973, -10.9646434783936, 9.83354187011719, -6.51516103744507, 0.0349855944514275, 20.7981853485107, 0.0, -3.08187627792358, 26.9125270843506, 64.0396118164062, 254.161483764648, 0.874144494533539, 27.8840274810791, 13.1763439178467, 10.6616563796997, 2.76395320892334
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3, 0.114963233470917, 16.749584197998, 0.239683777093887, 0.233758240938187, 0.885036766529083, 5.67875909805298, -0.205861181020737, 126.465301513672, 414.543640136719, -0.0387552343308926, 0.766241729259491, 288.078338623047, -111.372741699219, 365.071380615234, 1.0, 68.4188613891602, 0.674797296524048, 476.444122314453, -20.9669284820557, 18.3351268768311, -60.2536506652832, 0.0338906161487103, 39.3020553588867, 1.0, -11.3432960510254, 62.1961402893066, 224.271835327148, 478.812805175781, 0.435015439987183, 197.506896972656, 30.4042739868164, 19.6777267456055, 9.91946792602539
InChI%3D1S%2FC3H6O%2Fc1-3%282%294%2Fh1-2H3, 0.177234575152397, 47.4934921264648, 0.405613005161285, 0.315533488988876, 0.822765409946442, 4.50286197662354, -0.0984116196632385, 87.9668731689453, 190.820892333984, -0.0539695173501968, 0.684466540813446, 102.854019165039, -27.4359569549561, 59.5150604248047, 1.0, 24.5240898132324, 0.2134780138731, 86.9510116577148, -15.0460414886475, 6.95722389221191, -7.6488094329834, 0.0249552689492702, 22.0032653808594, 0.0, -4.19465208053589, 49.410831451416, 53.1985321044922, 229.376937866211, 0.961195945739746, 16.5920696258545, 10.0827579498291, 7.51724195480347, 1.93958902359009
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H, 0.114620432257652, 18.0415344238281, 0.198769107460976, 0.593348383903503, 0.885379552841187, 8.56389808654785, -0.453044384717941, 239.860061645508, 164.388214111328, -0.0864065513014793, 0.406651616096497, -75.4718399047852, -183.14241027832, 125.516754150391, 1.0, 96.9630126953125, 0.310494214296341, 308.6591796875, -34.9296989440918, 15.2492008209229, -74.0350036621094, 0.0377223640680313, 50.178897857666, 0.0, -14.1202707290649, 46.3351135253906, 66.4536590576172, 357.913177490234, 0.389370679855347, 50.739933013916, 20.6731719970703, 7.00682783126831, 6.16446304321289
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2, 0.0447878614068031, 7.41253852844238, 0.174712404608727, 0.0686542317271233, 0.955212116241455, 4.37131071090698, -0.0466949343681335, 23.7924270629883, 322.761993408203, -0.0155613124370575, 0.931345760822296, 298.969573974609, -16.182336807251, 219.525451660156, 1.0, 8.24537086486816, 0.633451581001282, 235.707778930664, -5.39284181594849, 13.7317457199097, -5.60805988311768, 0.039623636752367, 19.1245880126953, 1.0, -1.86891317367554, 15.5214309692383, 111.854598999023, 331.032989501953, 0.477567970752716, 76.0775146484375, 30.0354804992676, 17.9245185852051, 4.75879716873169
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3, 0.143559530377388, 33.7561149597168, 0.237474218010902, 0.249062538146973, 0.856440484523773, 4.11342477798462, -0.123981833457947, 88.3471450805664, 266.37158203125, -0.0535765662789345, 0.750937461853027, 178.024429321289, -43.9786796569824, 132.598175048828, 1.0, 31.3383884429932, 0.373812139034271, 176.576843261719, -19.0046119689941, 11.6732292175293, -15.600061416626, 0.0329084098339081, 30.6778411865234, 1.0, -6.74129152297974, 50.9232521057129, 94.4869918823242, 303.795471191406, 0.662882149219513, 47.0350532531738, 15.4747228622437, 11.3652772903442, 4.14071273803711
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, 0.0559499599039555, 10.0277309417725, 0.210716232657433, 0.413430362939835, 0.944050014019012, 6.49809551239014, -0.243487119674683, 144.290344238281, 204.717269897461, -0.0497585795819759, 0.586569666862488, 60.426929473877, -84.9788589477539, 120.566909790039, 1.0, 50.3584251403809, 0.345456391572952, 205.545776367188, -17.3661231994629, 16.5030937194824, -29.6582698822021, 0.0472857728600502, 33.8692169189453, 1.0, -6.06090927124023, 19.5269622802734, 71.447883605957, 329.480651855469, 0.51353257894516, 42.0787696838379, 17.8407573699951, 6.31924200057983, 5.75970554351807
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3, 0.0, 6.86961030960083, 0.0693169757723808, 0.26372954249382, 1.0, 0.614906787872314, -0.147073447704315, 130.398513793945, 364.041809082031, -0.0284127704799175, 0.736270487308502, 233.643295288086, -72.7190399169922, 203.014373779297, 0.0, 64.4742813110352, 0.410594284534454, 275.7333984375, -14.0484189987183, 10.5926971435547, -35.9552268981934, 0.0214236117899418, 24.6411170959473, 0.0, -6.94610452651978, 0.0, 179.996948242188, 494.440307617188, 0.287921130657196, 100.378486633301, 31.8822746276855, 24.2377262115479, 5.23745679855347
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3, 0.0529838651418686, 9.45271778106689, 0.175126060843468, 0.258947670459747, 0.94701611995697, 4.96278238296509, -0.123432233929634, 84.4943466186523, 241.804550170898, -0.0235197078436613, 0.741052329540253, 157.310211181641, -40.2758026123047, 115.260643005371, 1.0, 27.5704116821289, 0.353236377239227, 155.536437988281, -7.67445516586304, 10.8142013549805, -13.1419496536255, 0.0331420116126537, 18.4886569976807, 0.0, -2.5041663646698, 17.2885761260986, 78.9005584716797, 309.010314941406, 0.546760857105255, 37.6094207763672, 19.4211368560791, 11.158863067627, 3.52866220474243
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29, 0.201080664992332, 11.7613410949707, 0.23945440351963, 0.557709157466888, 0.798919320106506, 3.07245135307312, -0.531680464744568, 197.387023925781, 156.537643432617, -0.0828081369400024, 0.442290842533112, -40.8493843078613, -188.174835205078, 149.231918334961, 2.0, 69.8601379394531, 0.421648800373077, 337.40673828125, -29.3078441619873, 15.8749122619629, -66.5997161865234, 0.0448539294302464, 45.1827545166016, 1.0, -10.3727684020996, 71.1674041748047, 55.4025344848633, 282.757263183594, 0.28859880566597, 52.8168563842773, 20.9267578125, 8.11324214935303, 5.61852312088013
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1, 0.134487435221672, 9.40882015228271, 0.23100072145462, 0.242605790495872, 0.865512549877167, 8.25809764862061, -0.220703601837158, 103.892822265625, 324.344360351562, -0.0314374156296253, 0.757394194602966, 220.451553344727, -94.5134887695312, 295.062927246094, 1.0, 44.4907684326172, 0.689017474651337, 389.576416015625, -13.4626703262329, 19.8516082763672, -40.4741897583008, 0.0463565737009048, 33.314281463623, 1.0, -5.76521635055542, 57.5925178527832, 138.896331787109, 370.644683837891, 0.430741906166077, 126.356918334961, 32.5906867980957, 17.4913120269775, 8.50119686126709
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H, 0.0, 22.7114696502686, 0.162756025791168, 0.438406467437744, 1.0, 0.0, -0.143871679902077, 120.412269592285, 154.246704101562, -0.0620178766548634, 0.561593532562256, 33.8344306945801, -39.5156478881836, 50.6190795898438, 0.0, 33.0723114013672, 0.184297919273376, 90.1347274780273, -17.0337657928467, 5.69108104705811, -10.8533267974854, 0.0207205340266228, 22.7248477935791, 0.0, -4.67847681045532, 0.0, 42.3652420043945, 274.658966064453, 0.486536622047424, 13.9029846191406, 17.6575508117676, 11.2224493026733, 1.56310641765594
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H, 0.0185759142041206, 2.67948818206787, 0.0745031982660294, 0.389692276716232, 0.98142409324646, 1.09184968471527, -0.372804313898087, 217.488067626953, 340.613983154297, -0.0246042143553495, 0.610307693481445, 123.125923156738, -208.062866210938, 325.852905273438, 1.0, 121.380546569824, 0.583858966827393, 533.915771484375, -13.7316627502441, 20.1628513336182, -116.120315551758, 0.0361275337636471, 33.8945159912109, 0.0, -7.66366958618164, 10.3672561645508, 190.097381591797, 547.734802246094, 0.258456826210022, 181.859176635742, 39.6883087158203, 15.5316905975342, 11.2529296875
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3, 0.0922136679291725, 17.5568084716797, 0.188902601599693, 0.137142807245255, 0.907786309719086, 0.635658323764801, -0.0940699949860573, 59.8046684265137, 376.271209716797, -0.0292762033641338, 0.862857222557068, 316.466522216797, -41.021656036377, 258.094696044922, 1.0, 26.0793724060059, 0.591857314109802, 299.116363525391, -12.7666463851929, 10.6175003051758, -17.8885536193848, 0.0243478287011385, 23.384147644043, 0.0, -5.56722640991211, 40.212158203125, 164.082794189453, 395.863708496094, 0.436604499816895, 112.548873901367, 31.7378597259521, 22.8221397399902, 4.63003587722778
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3, 0.201067641377449, 56.6179008483887, 0.373753756284714, 0.375027656555176, 0.798932373523712, 11.1781024932861, -0.117002196609974, 108.679946899414, 181.111862182617, -0.0624901913106441, 0.624972343444824, 72.4319229125977, -33.9062805175781, 56.5037956237793, 1.0, 31.4945583343506, 0.194980651140213, 90.4100723266602, -18.1091461181641, 10.2747249603271, -9.82576179504395, 0.0354555398225784, 28.3838710784912, 0.0, -5.24788236618042, 58.2677574157715, 52.4847373962402, 231.524063110352, 0.971684873104095, 16.3743381500244, 6.98917198181152, 5.33082818984985, 2.97753119468689
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H, 0.153758034110069, 11.4445428848267, 0.250082403421402, 0.792013943195343, 0.84624195098877, 7.20863246917725, -0.68870735168457, 292.387481689453, 76.7821273803711, -0.113943107426167, 0.207986041903496, -215.605346679688, -254.249816894531, 66.7670211791992, 0.0, 107.940574645996, 0.180857315659523, 321.016845703125, -42.0643310546875, 11.0331182479858, -93.8613052368164, 0.0298863127827644, 53.0974502563477, 1.0, -15.5288734436035, 56.7627944946289, 28.3456287384033, 312.406799316406, 0.409644156694412, 24.6483554840088, 21.4155864715576, 3.86641407012939, 4.07309198379517
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29, 0.203896850347519, 8.58335781097412, 0.217183887958527, 0.268528699874878, 0.796103119850159, 0.976710081100464, -0.350239485502243, 132.877151489258, 361.956970214844, -0.0449862405657768, 0.731471300125122, 229.079803466797, -173.310455322266, 472.097137451172, 3.0, 65.7521514892578, 0.954051315784454, 645.407592773438, -22.2607269287109, 20.8388576507568, -85.7599258422852, 0.0421128161251545, 43.0995864868164, 1.0, -11.0153665542603, 100.895118713379, 179.108657836914, 393.938995361328, 0.249498307704926, 233.609771728516, 33.8326873779297, 22.707311630249, 10.3117780685425
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29, 0.680434882640839, 6.57216024398804, 0.202936232089996, 0.547132968902588, 0.319565117359161, 3.01233744621277, -0.83368581533432, 199.633056640625, 165.238159179688, -0.127483859658241, 0.452867060899734, -34.3949089050293, -304.187957763672, 251.779220581055, 5.0, 72.8403549194336, 0.690049588680267, 555.967163085938, -46.5151901245117, 27.5197563171387, -110.989433288574, 0.0754232034087181, 74.0349426269531, 2.0, -16.972053527832, 248.271102905273, 60.2906455993652, 116.600112915039, 0.214274138212204, 91.8669891357422, 19.9619655609131, 8.70203495025635, 10.041166305542
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3, 0.0448220334947109, 1.46874916553497, 0.0904548093676567, 0.136967569589615, 0.955177962779999, 0.0483595877885818, -0.257479041814804, 85.0779190063477, 536.075866699219, -0.0192486178129911, 0.863032460212708, 450.997924804688, -159.934066772461, 1007.74432373047, 5.0, 52.8464698791504, 1.62237501144409, 1167.67846679688, -11.9563512802124, 20.3241806030273, -99.3436508178711, 0.032720047980547, 32.2805328369141, 0.0, -7.42673254013062, 27.8413753509521, 332.985534667969, 593.312377929688, 0.186859801411629, 625.964172363281, 46.5249977111816, 41.3470039367676, 12.6244411468506
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3, 0.240729093551636, 8.43439388275146, 0.158669963479042, 0.587421357631683, 0.759270906448364, 2.33070945739746, -0.807835578918457, 261.002593994141, 183.316604614258, -0.107854269444942, 0.412578642368317, -77.6859893798828, -358.936859130859, 252.101272583008, 1.0, 115.968467712402, 0.567387759685516, 611.038146972656, -47.9217262268066, 16.3409614562988, -159.482543945312, 0.036777526140213, 64.2626876831055, 1.0, -21.2925434112549, 106.960563659668, 81.4510955810547, 337.358642578125, 0.259337365627289, 112.013442993164, 26.240758895874, 11.9792423248291, 7.2606029510498
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3, 0.0618342496454716, 1.75767040252686, 0.195726349949837, 0.114978574216366, 0.938165724277496, 0.639745950698853, -0.175817638635635, 67.8400421142578, 522.183288574219, -0.0171827003359795, 0.885021448135376, 454.34326171875, -103.736511230469, 798.488159179688, 4.0, 40.0272102355957, 1.35331630706787, 902.224670410156, -10.1381950378418, 17.3954334259033, -61.2069625854492, 0.0294826198369265, 27.5336284637451, 0.0, -5.98177146911621, 36.4836502075195, 308.100341796875, 553.539672851562, 0.201694160699844, 471.126678466797, 46.2586517333984, 37.6853485107422, 10.2637119293213
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2, 0.145893722772598, 32.0038871765137, 0.298523545265198, 0.209892734885216, 0.854106247425079, 8.97508430480957, -0.0932594016194344, 68.3816833496094, 257.411804199219, -0.046935398131609, 0.790107250213623, 189.03010559082, -30.3833045959473, 114.373046875, 1.0, 22.2783050537109, 0.351059943437576, 144.75634765625, -15.2912464141846, 10.680079460144, -9.89868259429932, 0.0327817462384701, 25.9713249206543, 0.0, -4.98178815841675, 47.5312232971191, 83.8630828857422, 278.262237548828, 0.673323392868042, 37.2619895935059, 18.0299301147461, 11.8900699615479, 3.47950029373169
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3, 0.147343888878822, 5.64778327941895, 0.151613429188728, 0.367259353399277, 0.852656126022339, 0.0858246758580208, -0.440785437822342, 164.329071044922, 283.117889404297, -0.0688633248209953, 0.632740676403046, 118.788795471191, -197.228088378906, 339.798645019531, 1.0, 73.5285491943359, 0.75941663980484, 537.026733398438, -30.8126850128174, 15.7094507217407, -88.2491073608398, 0.0351090803742409, 46.5221366882324, 0.0, -13.7870416641235, 65.9285736083984, 126.680229187012, 381.518371582031, 0.290784299373627, 152.041870117188, 30.3907222747803, 18.1052761077881, 7.02914571762085
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29, 0.265280276536942, 13.9611625671387, 0.241596788167953, 0.447538524866104, 0.734719693660736, 4.44672060012817, -0.406528621912003, 157.669006347656, 194.633636474609, -0.0799512192606926, 0.552461504936218, 36.9646339416504, -143.221115112305, 176.79850769043, 2.0, 55.5472106933594, 0.501837015151978, 320.019622802734, -28.1670246124268, 21.0452880859375, -50.4571762084961, 0.0597363859415054, 49.2123146057129, 2.0, -9.92331790924072, 93.4589462280273, 68.5699462890625, 258.843719482422, 0.379434138536453, 62.2865867614746, 18.8895511627197, 7.65244913101196, 7.41431045532227
InChI%3D1S%2FC6H14O4%2Fc7-1-3-9-5-6-10-4-2-8%2Fh7-8H%2C1-6H2, 0.325254142284393, 9.58143329620361, 0.136369451880455, 0.205327287316322, 0.674745857715607, 4.56437540054321, -0.315938174724579, 85.6359481811523, 331.434509277344, -0.0803026482462883, 0.794672727584839, 245.798583984375, -131.768478393555, 509.980041503906, 4.0, 35.7162246704102, 1.22276711463928, 641.74853515625, -33.4918632507324, 27.2000179290771, -54.9567413330078, 0.0652168393135071, 60.6918830871582, 2.0, -13.9684677124023, 135.653900146484, 138.231552124023, 281.416564941406, 0.255653589963913, 212.697616577148, 23.1031017303467, 19.1368980407715, 11.3443241119385
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3, 0.169365555047989, 0.658960819244385, 0.179498538374901, 0.225697338581085, 0.830634415149689, 0.468533903360367, -0.32938876748085, 117.811195373535, 404.176330566406, -0.0471948236227036, 0.774302661418915, 286.365142822266, -171.936828613281, 589.865783691406, 4.0, 61.4959754943848, 1.13003814220428, 761.802612304688, -24.6351089477539, 14.3977718353271, -89.7488784790039, 0.0275825969874859, 39.0328826904297, 0.0, -12.8592205047607, 88.4067077636719, 210.975006103516, 433.580810546875, 0.216248527169228, 307.902587890625, 38.997444152832, 29.7985534667969, 7.51545715332031
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29, 0.0943762362003326, 5.36753702163696, 0.149945616722107, 0.195314973592758, 0.90562379360199, 3.39339780807495, -0.285411566495895, 125.075813293457, 515.304260253906, -0.0268938671797514, 0.804685056209564, 390.228454589844, -182.771865844727, 753.00830078125, 2.0, 80.0960540771484, 1.1758770942688, 935.780151367188, -17.2222957611084, 21.7278728485107, -117.04345703125, 0.0339296534657478, 38.9501686096191, 1.0, -11.0288152694702, 60.4366569519043, 329.990570068359, 579.943420410156, 0.238273590803146, 482.211486816406, 47.5338249206543, 30.5661754608154, 13.9140958786011
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2, 0.235116049647331, 32.9534797668457, 0.339341580867767, 0.351808726787567, 0.764883935451508, 15.2240552902222, -0.217472925782204, 144.345779418945, 265.950408935547, -0.0752983465790749, 0.648191273212433, 121.604637145996, -89.2283172607422, 164.399047851562, 1.0, 59.2245216369629, 0.40068382024765, 253.627349853516, -30.894624710083, 25.1656055450439, -36.6100387573242, 0.0613352172076702, 56.060230255127, 1.0, -12.6759462356567, 96.4672164916992, 109.118438720703, 313.828979492188, 0.638587474822998, 67.4523010253906, 11.8427581787109, 6.559241771698, 10.3253526687622
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3, 0.179989352822304, 17.5786952972412, 0.350636571645737, 0.122949197888374, 0.820010662078857, 9.64945793151855, -0.0735386535525322, 36.9488372802734, 263.572326660156, -0.0370142608880997, 0.877050817012787, 226.623489379883, -22.0999221801758, 157.648483276367, 1.0, 11.1039066314697, 0.524583637714386, 179.748397827148, -11.1235685348511, 13.2254877090454, -6.6414942741394, 0.0440085083246231, 24.3490562438965, 1.0, -3.34286785125732, 54.0906105041504, 79.2090606689453, 246.430557250977, 0.661579966545105, 47.3767051696777, 17.603515625, 13.118483543396, 3.97453880310059
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, 0.22900627553463, 9.06889343261719, 0.193486675620079, 0.408145606517792, 0.770993709564209, 5.83407831192017, -0.261779516935349, 119.08504486084, 172.685958862305, -0.0594958923757076, 0.591854393482208, 53.6009063720703, -76.3796768188477, 110.758628845215, 1.0, 34.7455635070801, 0.37960809469223, 187.138305664062, -17.3591766357422, 14.6369714736938, -22.2853736877441, 0.0501659587025642, 31.9961490631104, 1.0, -5.06490421295166, 66.8173904418945, 50.3847541809082, 224.95361328125, 0.471541583538055, 32.3161582946777, 16.2177581787109, 7.10224199295044, 4.27064371109009
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3, 0.070248045027256, 4.83549022674561, 0.161214843392372, 0.164762660861015, 0.929751932621002, 3.45584416389465, -0.12495656311512, 55.3711090087891, 280.694793701172, -0.027193758636713, 0.835237324237823, 225.323684692383, -41.9936408996582, 212.8798828125, 2.0, 18.6083431243896, 0.633446872234344, 254.873519897461, -9.13889503479004, 11.9349317550659, -14.1126298904419, 0.0355136655271053, 21.0738277435303, 1.0, -3.07127094268799, 23.6079730987549, 94.3319473266602, 312.457916259766, 0.490729004144669, 71.5416717529297, 21.1303081512451, 16.787691116333, 4.01092386245728
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3, 0.110392175614834, 22.1709384918213, 0.221254453063011, 0.202259480953217, 0.889607846736908, 6.16492462158203, -0.118727460503578, 79.6246948242188, 314.05126953125, -0.0371319726109505, 0.797740519046783, 234.426574707031, -46.7401466369629, 184.349868774414, 1.0, 31.3463287353516, 0.46827819943428, 231.090026855469, -14.6179656982422, 12.5766191482544, -18.4004726409912, 0.0319466255605221, 27.1945838928223, 0.0, -5.75474166870117, 43.4587478637695, 123.634437561035, 350.217224121094, 0.510160505771637, 72.5741119384766, 24.2171020507812, 16.2628974914551, 4.95111274719238
InChI%3D1S%2F4C2H5.Sn.2H%2Fc4%2A1-2%3B%3B%3B%2Fh4%2A1H2%2C2H3%3B%3B%3B, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 40.4502029418945, 54.3697967529297, 
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3, 0.28883284330368, 11.6970844268799, 0.265050649642944, 0.293404787778854, 0.71116715669632, 1.50038743019104, -0.319209158420563, 100.320983886719, 241.599075317383, -0.0711164772510529, 0.706595182418823, 141.278091430664, -109.144020080566, 262.847229003906, 3.0, 34.3017578125, 0.768738865852356, 371.991271972656, -24.3161506652832, 16.99853515625, -37.318531036377, 0.0497149415314198, 41.3146858215332, 1.0, -8.31417942047119, 98.7577514648438, 82.6075744628906, 243.162307739258, 0.361556887626648, 89.8727416992188, 19.6339302062988, 13.8060703277588, 5.81214046478271
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2, 0.133065894246101, 16.620475769043, 0.281464129686356, 0.292606294155121, 0.86693412065506, 3.72971129417419, -0.218916371464729, 99.5904235839844, 240.765960693359, -0.0546509511768818, 0.707393705844879, 141.175537109375, -74.5095825195312, 180.131500244141, 1.0, 33.8962364196777, 0.529243767261505, 254.641082763672, -18.6008014678955, 14.4975938796997, -25.3598136901855, 0.0425953343510628, 33.0983963012695, 1.0, -6.33090162277222, 45.2898292541504, 81.9462356567383, 295.066558837891, 0.518762111663818, 61.3089065551758, 18.0299301147461, 10.9320697784424, 4.93434858322144
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3, 0.0, 11.7511806488037, 0.0682657137513161, 0.236366391181946, 1.0, 0.649376273155212, -0.130980268120766, 101.567558288574, 328.136352539062, -0.0319504514336586, 0.763633608818054, 226.568786621094, -56.2827301025391, 181.833740234375, 0.0, 43.6439781188965, 0.423160552978516, 238.116470336914, -13.7292337417603, 9.99044322967529, -24.1849098205566, 0.0232496000826359, 23.7196769714355, 0.0, -5.89950561523438, 0.0, 141.00146484375, 429.703887939453, 0.291741669178009, 78.1346664428711, 31.8822746276855, 24.2377262115479, 4.29293251037598
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H, 0.667580306529999, 9.90975666046143, 0.153453320264816, 0.667580306529999, 0.332419663667679, 4.44947957992554, -0.869382083415985, 253.145324707031, 126.05297088623, -0.145164832472801, 0.332419663667679, -127.092353820801, -329.668182373047, 164.157302856445, 1.0, 95.9922714233398, 0.432906240224838, 493.825500488281, -55.046257019043, 20.6490383148193, -125.009613037109, 0.0544544607400894, 75.6952972412109, 0.0, -20.8734474182129, 253.145324707031, 47.799072265625, 126.05297088623, 0.228176265954971, 62.2481689453125, 16.5737934112549, 8.06620693206787, 7.83008003234863
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H, 0.075280174612999, 23.0551013946533, 0.712559044361115, 0.813345789909363, 0.92471981048584, 15.4174060821533, -0.29312402009964, 233.768005371094, 53.6472778320312, -0.0977080091834068, 0.186654224991798, -180.120727539062, -84.2483215332031, 19.3340969085693, 0.0, 67.1884994506836, 0.0672688558697701, 103.582420349121, -28.0827751159668, 8.87235546112061, -24.2142543792725, 0.0308694634586573, 36.9551315307617, 0.0, -8.07141876220703, 21.6366729736328, 15.4190464019775, 265.778594970703, 0.333333343267441, 5.55691480636597, 8.96679306030273, 2.35320711135864, 2.55005049705505
InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1, 0.115750528872013, 2.96850848197937, 0.208795085549355, 0.224811136722565, 0.884249448776245, 0.039397943764925, -0.308370649814606, 128.815322875977, 444.178192138672, -0.0306144915521145, 0.775188863277435, 315.362884521484, -176.694381713867, 609.273742675781, 2.0, 73.8103485107422, 1.06331694126129, 785.968139648438, -17.5419063568115, 20.6878910064697, -101.244743347168, 0.0361049324274063, 38.2297973632812, 1.0, -10.0513982772827, 66.3243026733398, 254.51123046875, 506.669219970703, 0.239072218537331, 349.109893798828, 51.473445892334, 25.0085544586182, 11.8540277481079
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2, 0.0, 26.9894390106201, 0.107733801007271, 0.441136240959167, 1.0, 2.25221109390259, -0.205091685056686, 146.776779174805, 185.947601318359, -0.0759033709764481, 0.558863759040833, 39.1708183288574, -68.2390060424805, 86.4501800537109, 0.0, 48.8362121582031, 0.259825199842453, 154.689178466797, -25.2549018859863, 7.09097337722778, -22.7047805786133, 0.0213118530809879, 32.345874786377, 0.0, -8.40292167663574, 0.0, 61.8692970275879, 332.724365234375, 0.373046219348907, 28.7640819549561, 19.8279304504395, 11.7720699310303, 2.35933971405029
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3, 0.136881694197655, 28.4757690429688, 0.273980647325516, 0.194701880216599, 0.863118290901184, 1.18905234336853, -0.0920801013708115, 63.9631118774414, 264.555084228516, -0.0428691543638706, 0.805298089981079, 200.591979980469, -30.2499885559082, 125.115684509277, 1.0, 21.0130462646484, 0.380848556756973, 155.365676879883, -14.0832967758179, 7.76334857940674, -9.93767166137695, 0.0236314106732607, 21.8466453552246, 0.0, -4.62661933898926, 44.9681282043457, 86.9111633300781, 283.550079345703, 0.633243381977081, 41.1027793884277, 19.3635158538818, 14.0764837265015, 2.55040121078491
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3, 0.0104567473754287, 1.93189561367035, 0.107782803475857, 0.233119130134583, 0.989543259143829, 1.45685398578644, -0.137669160962105, 90.6111221313477, 298.0791015625, -0.0120628913864493, 0.766880869865417, 207.467971801758, -53.5106582641602, 176.031463623047, 1.0, 35.2196578979492, 0.452883690595627, 229.542114257812, -4.68872785568237, 12.3328638076782, -20.7990684509277, 0.0317292883992195, 17.0215911865234, 0.0, -1.82246255874634, 4.06443548202515, 115.860427856445, 384.625762939453, 0.475317060947418, 68.4217071533203, 25.6083087921143, 16.1916904449463, 4.7936635017395
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298, 0.0419400110840797, 4.03988885879517, 0.23927104473114, 0.901324987411499, 0.958059966564178, 2.47564339637756, -0.714043021202087, 332.935241699219, 36.4489860534668, -0.108471468091011, 0.0986749902367592, -296.486267089844, -263.756225585938, 28.8754272460938, 1.0, 122.98104095459, 0.0781717896461487, 292.631652832031, -40.0676498413086, 6.07165861129761, -97.4273986816406, 0.0164372436702251, 46.1393089294434, 0.0, -14.8003587722778, 15.4919786453247, 13.4636812210083, 353.892272949219, 0.260772943496704, 10.6661281585693, 20.7999992370605, 3.42000007629395, 2.24277496337891
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3, 0.0254084467887878, 4.10204458236694, 0.153885245323181, 0.169229671359062, 0.974591553211212, 1.73276662826538, -0.136493489146233, 72.9730453491211, 358.234100341797, -0.0159279480576515, 0.830770313739777, 285.261077880859, -58.8569679260254, 288.936462402344, 1.0, 31.4664993286133, 0.670064151287079, 347.793426513672, -6.86824512481689, 12.9721412658691, -25.379545211792, 0.030083317309618, 19.8403873443604, 1.0, -2.96163654327393, 10.9563045501709, 154.473114013672, 420.250854492188, 0.374400407075882, 124.591468811035, 34.8890686035156, 20.110933303833, 5.59367990493774
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H, 0.0, 12.196400642395, 0.28050097823143, 0.747397005558014, 1.0, 0.0, -0.501352667808533, 275.008087158203, 92.9464111328125, -0.0894538164138794, 0.252602994441986, -182.061676025391, -184.474960327148, 62.3482971191406, 0.0, 101.190460205078, 0.169445678591728, 246.823257446289, -32.9149360656738, 6.17288684844971, -67.8783950805664, 0.0167762245982885, 39.0878219604492, 0.0, -12.111198425293, 0.0, 34.2000465393066, 367.954498291016, 0.208334013819695, 22.9413356781006, 23.7071723937988, 6.05282783508301, 2.27134156227112
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29, 0.133437931537628, 10.575385093689, 0.192339435219765, 0.341984510421753, 0.866562068462372, 7.37806987762451, -0.336732536554337, 120.47061920166, 231.798614501953, -0.0658862963318825, 0.658015489578247, 111.327995300293, -118.62052154541, 228.238815307617, 3.0, 42.4380950927734, 0.647910177707672, 346.859344482422, -23.2097148895264, 19.347972869873, -41.7863578796387, 0.0549238212406635, 42.557689666748, 3.0, -8.17606925964355, 47.0060806274414, 81.6555252075195, 305.263153076172, 0.283175587654114, 80.4015121459961, 20.9479293823242, 12.6720695495605, 6.81569528579712
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29, 0.357656180858612, 11.7619934082031, 0.230767548084259, 0.382936358451843, 0.642343819141388, 4.88553380966187, -0.364234834909439, 133.296096801758, 214.793334960938, -0.0858032554388046, 0.617063641548157, 81.4972381591797, -126.78630065918, 204.303451538086, 2.0, 46.3989639282227, 0.586928069591522, 331.089752197266, -29.867208480835, 13.9680395126343, -44.1329727172852, 0.040127731859684, 43.8352470397949, 1.0, -10.3964595794678, 124.496337890625, 74.7672958374023, 223.593109130859, 0.361336678266525, 71.1158752441406, 22.4163436889648, 10.7256555557251, 4.86212682723999
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3, 0.0, 20.1429843902588, 0.208355635404587, 0.512837886810303, 1.0, 6.19211626052856, -0.239959985017776, 189.651702880859, 180.156600952148, -0.0537362135946751, 0.487162113189697, -9.49510383605957, -88.7391891479492, 84.2963714599609, 0.0, 70.1347732543945, 0.227946147322655, 173.035568237305, -19.8720970153809, 9.74486446380615, -32.8164901733398, 0.0263511259108782, 29.6169624328613, 0.0, -7.34886598587036, 0.0, 66.623405456543, 369.808288574219, 0.273102194070816, 31.1734981536865, 20.680757522583, 7.39924192428589, 3.60373187065125
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, 0.160595014691353, 14.4973621368408, 0.316302448511124, 0.690869569778442, 0.839405000209808, 12.4691133499146, -0.474939793348312, 289.775238037109, 129.660308837891, -0.0805068463087082, 0.30913046002388, -160.114944458008, -199.206634521484, 89.1352615356445, 0.0, 121.542037963867, 0.212512403726578, 288.341888427734, -33.7674331665039, 15.6625595092773, -83.5543441772461, 0.0373419933021069, 49.4299926757812, 1.0, -14.1632614135742, 67.3592529296875, 54.3841400146484, 352.076293945312, 0.518916308879852, 37.3864974975586, 22.512378692627, 7.14962100982666, 6.56943416595459
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3, 0.111370138823986, 25.478401184082, 0.755373358726501, 0.641016960144043, 0.888629853725433, 29.124210357666, -0.224861204624176, 221.918380737305, 124.278984069824, -0.0720009133219719, 0.358983039855957, -97.6393890380859, -77.8463516235352, 43.5956039428711, 0.0, 76.8275527954102, 0.125927031040192, 121.441955566406, -24.9265251159668, 12.6684532165527, -26.9502010345459, 0.0365931540727615, 37.5949783325195, 0.0, -8.62949752807617, 38.5560455322266, 43.0250549316406, 307.641296386719, 0.332887500524521, 15.0926828384399, 12.0603790283203, 4.53962087631226, 4.38578510284424
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3, 0.0522172302007675, 7.71903657913208, 0.335770219564438, 0.459123939275742, 0.947782754898071, 1.76343989372253, -0.220460221171379, 139.32194519043, 164.129760742188, -0.0444511398673058, 0.540876030921936, 24.8078155517578, -66.8990325927734, 78.8111419677734, 1.0, 42.2774810791016, 0.259715616703033, 145.710174560547, -13.4887742996216, 7.97662019729614, -20.3006248474121, 0.0262862909585238, 21.4653949737549, 0.0, -4.09319162368774, 15.8454074859619, 49.8054542541504, 287.606292724609, 0.487146615982056, 23.9153747558594, 17.8407573699951, 8.29924201965332, 2.42051887512207
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296, 0.044240977615118, 16.4284343719482, 0.5, 0.955759048461914, 0.955759048461914, 2.64168667793274, -0.40477529168129, 264.966125488281, 12.2649736404419, -0.101193822920322, 0.044240977615118, -252.701141357422, -112.216293334961, 5.1943621635437, 0.0, 73.4568405151367, 0.0187365785241127, 117.410652160645, -28.0540733337402, 2.59718108177185, -31.1098442077637, 0.00936828926205635, 30.651252746582, 0.0, -7.77746105194092, 12.2649736404419, 3.4002320766449, 264.966125488281, 0.25, 1.44003856182098, 12.2399997711182, 1.67999994754791, 0.720019280910492
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3, 0.102843351662159, 10.628565788269, 0.347709894180298, 0.204545676708221, 0.897156655788422, 6.58439922332764, -0.123830586671829, 70.5150756835938, 274.224914550781, -0.0268735028803349, 0.795454323291779, 203.709838867188, -42.6893539428711, 166.013931274414, 1.0, 24.3093662261963, 0.481562703847885, 208.703277587891, -9.26437091827393, 10.4305715560913, -14.7167272567749, 0.0302563421428204, 19.6949424743652, 1.0, -3.19379901885986, 35.454216003418, 94.5362930297852, 309.285766601562, 0.643463611602783, 57.2316398620605, 20.6971015930176, 15.3048982620239, 3.59583497047424
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H, 0.0, 1.73939263820648, 0.125589475035667, 0.418697983026505, 1.0, 2.72550868988037, -0.207905307412148, 144.60090637207, 200.757583618164, -0.0231663528829813, 0.581302046775818, 56.1566886901855, -71.8018646240234, 99.6865844726562, 0.0, 49.9391479492188, 0.288646668195724, 171.48844909668, -8.00069618225098, 12.4532918930054, -24.797384262085, 0.0360590294003487, 20.4539890289307, 0.0, -2.76310849189758, 0.0, 69.3333358764648, 345.358489990234, 0.123182572424412, 34.4276084899902, 22.9343433380127, 8.74565601348877, 4.30084991455078
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3, 0.0206080600619316, 5.24292516708374, 0.279890567064285, 0.190988302230835, 0.979391932487488, 3.99368023872375, -0.0831915363669395, 66.8739395141602, 283.272827148438, -0.0124171171337366, 0.809011697769165, 216.398895263672, -29.1292476654053, 123.389236450195, 1.0, 23.4156932830811, 0.352392911911011, 152.518493652344, -4.34781360626221, 9.81197071075439, -10.1995115280151, 0.028022451326251, 14.1597843170166, 1.0, -1.52237284183502, 7.21584558486938, 99.1870651245117, 342.930908203125, 0.72658497095108, 43.2043418884277, 15.4747228622437, 12.6852769851685, 3.43562984466553
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, 0.276894688606262, 11.4777584075928, 0.242146223783493, 0.648596346378326, 0.723105311393738, 3.33726787567139, -0.583788931369781, 246.244812011719, 133.413223266602, -0.114810466766357, 0.351403683423996, -112.831581115723, -221.640167236328, 120.082656860352, 1.0, 93.4888229370117, 0.316291600465775, 341.722808837891, -43.5887184143066, 16.8563022613525, -84.1474761962891, 0.0443986430764198, 60.4450187683105, 1.0, -16.548807144165, 105.125289916992, 50.6514053344727, 274.532745361328, 0.396290302276611, 45.5903434753418, 20.5823783874512, 4.77962112426758, 6.39963054656982
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H, 0.130978316068649, 23.7850971221924, 0.255588263273239, 0.433880239725113, 0.869021713733673, 11.3977508544922, -0.254131764173508, 155.188339233398, 202.487167358398, -0.0569366179406643, 0.566119730472565, 47.298828125, -90.8967056274414, 118.600517272949, 1.0, 55.5070648193359, 0.331586927175522, 209.497222900391, -20.3648338317871, 17.3463935852051, -32.5115242004395, 0.0484975725412369, 37.7112274169922, 0.0, -7.28400230407715, 46.8477325439453, 72.4246978759766, 310.827758789062, 0.507710754871368, 42.4204978942871, 17.1227588653564, 7.51724195480347, 6.20438003540039
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2, 0.0537126436829567, 9.22966575622559, 0.190252125263214, 0.533362746238708, 0.946287333965302, 5.71129608154297, -0.347910702228546, 197.703338623047, 172.969970703125, -0.0676653906702995, 0.466637253761292, -24.7333660125732, -128.961212158203, 112.82772064209, 1.0, 73.2833480834961, 0.304385870695114, 241.788940429688, -25.0817546844482, 15.3904123306274, -47.8024787902832, 0.0415201522409916, 40.47216796875, 1.0, -9.29713726043701, 19.9098434448242, 64.115348815918, 350.763458251953, 0.463573008775711, 41.8222236633301, 19.3539657592773, 5.64603519439697, 5.70481491088867
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2, 0.200618833303452, 37.191707611084, 0.270425617694855, 0.438233554363251, 0.799381136894226, 5.24728965759277, -0.193319857120514, 136.649993896484, 175.169998168945, -0.0746964737772942, 0.561766445636749, 38.5200157165527, -60.2809944152832, 77.2734909057617, 1.0, 42.6101989746094, 0.247814431786537, 137.554489135742, -23.2918548583984, 10.5058898925781, -18.7968196868896, 0.0336921624839306, 33.7977447509766, 0.0, -7.26286602020264, 62.5569648742676, 54.621509552002, 249.263031005859, 0.594525456428528, 24.0954208374023, 11.4739646911621, 6.12603521347046, 3.27594661712646
InChI%3D1S%2FC7H5NO3S.Na.H2O%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%3B%3B%2Fh1-4H%2C%28H%2C8%2C9%29%3B%3B1H2%2Fq%3B%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 5.0, , , , , , , , , 1.0, , , , , , , 47.1287574768066, 13.3972415924072, 
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3, 0.166143536567688, 32.8861045837402, 0.260570973157883, 0.260946124792099, 0.833856463432312, 1.42586135864258, -0.122651107609272, 80.2439804077148, 227.267715454102, -0.0561006776988506, 0.739053905010223, 147.023742675781, -37.7166519165039, 106.821434020996, 1.0, 24.6759643554688, 0.34737354516983, 144.5380859375, -17.251615524292, 7.62838649749756, -11.5983114242554, 0.0248068179935217, 24.8800010681152, 0.0, -5.30507373809814, 51.0910835266113, 69.8874816894531, 256.420623779297, 0.643676042556763, 32.8488426208496, 16.2699298858643, 11.8900699615479, 2.34581828117371
InChI%3D1S%2F4C4H9.Sn.2H%2Fc4%2A1-3-4-2%3B%3B%3B%2Fh4%2A1%2C3-4H2%2C2H3%3B%3B%3B, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 65.1988906860352, 71.8611068725586, 
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3, 0.259151995182037, 3.237459897995, 0.218229219317436, 0.332494467496872, 0.740848004817963, 0.857876837253571, -0.413397878408432, 136.725509643555, 274.485870361328, -0.0696476176381111, 0.667505502700806, 137.760345458984, -169.993896484375, 341.274444580078, 4.0, 56.2230834960938, 0.829924643039703, 511.268341064453, -28.6398906707764, 11.8589248657227, -69.9034271240234, 0.028838999569416, 40.4988174438477, 0.0, -11.7770490646362, 106.566253662109, 112.871704101562, 304.645111083984, 0.253748625516891, 140.3359375, 23.5295162200928, 18.8664836883545, 4.87652444839478
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B, 0.208806574344635, 19.5589542388916, 0.307953417301178, 0.192030608654022, 0.791193425655365, 13.7749977111816, -0.130786165595055, 72.1207504272461, 303.448272705078, -0.0403162427246571, 0.807969391345978, 231.327514648438, -49.1192321777344, 206.669311523438, 1.0, 27.0863189697266, 0.550283193588257, 255.788543701172, -15.1415319442749, 19.0445785522461, -18.4476623535156, 0.0507085993885994, 34.1861114501953, 1.0, -5.68669033050537, 78.4212799072266, 113.965766906738, 297.147735595703, 0.580548107624054, 77.6185913085938, 19.3635158538818, 13.118483543396, 7.15255403518677
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3, 0.116815753281116, 19.8690395355225, 0.273667603731155, 0.365110009908676, 0.883184254169464, 1.64383709430695, -0.212784603238106, 123.102577209473, 214.06315612793, -0.0454486161470413, 0.634890019893646, 90.9605712890625, -71.7436752319336, 124.75511932373, 1.0, 41.5059700012207, 0.370011270046234, 196.498794555664, -15.3237152099609, 11.0589036941528, -24.1895084381104, 0.0327996090054512, 26.3826198577881, 0.0, -5.1666316986084, 39.3862686157227, 72.1747589111328, 297.779449462891, 0.50446617603302, 42.0631523132324, 20.216344833374, 9.70365619659424, 3.72868323326111
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2, 0.269884467124939, 4.3964900970459, 0.153675153851509, 0.646098673343658, 0.730115532875061, 4.4800763130188, -0.839464426040649, 228.147430419922, 124.968040466309, -0.13470521569252, 0.353901356458664, -103.179389953613, -296.427886962891, 162.368743896484, 1.0, 80.562385559082, 0.459817707538605, 458.796630859375, -47.5664939880371, 19.441385269165, -104.673271179199, 0.0550567358732224, 67.0078811645508, 1.0, -16.7964649200439, 95.3003768920898, 44.1281471252441, 257.815093994141, 0.228948265314102, 57.3349151611328, 15.7785863876343, 7.5414137840271, 6.8650541305542
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H, 0.240648046135902, 20.603006362915, 0.35981348156929, 0.370158553123474, 0.759351968765259, 13.7704734802246, -0.224047601222992, 112.091300964355, 190.728378295898, -0.0540198944509029, 0.629841446876526, 78.6370849609375, -67.8460235595703, 115.443054199219, 0.0, 33.9434509277344, 0.381227046251297, 183.289077758789, -16.3582859039307, 18.0843067169189, -20.5451107025146, 0.0597197227180004, 34.4425926208496, 1.0, -4.95361089706421, 72.8729629516602, 57.7563056945801, 229.946716308594, 0.595431268215179, 34.9584274291992, 15.3627576828003, 6.559241771698, 5.47628402709961
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3, 0.158580139279366, 4.60795497894287, 0.177199512720108, 0.31286209821701, 0.841419875621796, 2.76962471008301, -0.264319241046906, 114.281997680664, 250.997116088867, -0.0549228228628635, 0.68713790178299, 136.715118408203, -96.5503005981445, 212.053070068359, 1.0, 41.7448272705078, 0.580523371696472, 308.603363037109, -20.0621604919434, 14.594799041748, -35.2678108215332, 0.0399551950395107, 34.6569595336914, 0.0, -7.32828807830811, 57.9260101318359, 91.6840057373047, 307.353088378906, 0.40962690114975, 77.4585571289062, 24.111930847168, 13.8060703277588, 5.33117532730103
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29, 0.233774214982986, 8.82949256896973, 0.224617183208466, 0.606407165527344, 0.766225814819336, 6.44975185394287, -0.592481791973114, 226.667770385742, 147.120330810547, -0.0973666831851006, 0.393592864274979, -79.5474395751953, -221.462646484375, 143.741897583008, 2.0, 84.725715637207, 0.384554535150528, 365.204528808594, -36.3945083618164, 19.5771141052246, -82.7800979614258, 0.0523748993873596, 55.9716186523438, 2.0, -13.6038331985474, 87.3820190429688, 54.9918251037598, 286.406066894531, 0.352715224027634, 53.7290115356445, 21.9159641265869, 6.30603504180908, 7.31769180297852
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29, , , , , , , , , , , , , , , 6.0, , , , , , , , , 2.0, , , , , , , 36.5766868591309, 27.2673110961914, 
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H, 0.232875734567642, 18.4763050079346, 0.297909945249557, 0.547828078269958, 0.767124235630035, 12.8512382507324, -0.400487750768661, 189.645385742188, 156.53141784668, -0.0772407576441765, 0.452171891927719, -33.113956451416, -138.639572143555, 114.431739807129, 0.0, 65.6508331298828, 0.330558657646179, 253.071319580078, -26.7389583587646, 17.1673889160156, -47.9938049316406, 0.0495913922786713, 43.9063491821289, 1.0, -9.25640773773193, 80.6161804199219, 54.1875495910645, 265.560638427734, 0.492988258600235, 39.6136131286621, 17.3999652862549, 6.72203493118286, 5.94295215606689
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3, 0.159894719719887, 2.95253014564514, 0.169062048196793, 0.18094764649868, 0.840105295181274, 3.0837287902832, -0.279830396175385, 113.525047302246, 513.866638183594, -0.038574356585741, 0.819052338600159, 400.341583251953, -175.563262939453, 794.68017578125, 4.0, 71.2246704101562, 1.26664125919342, 970.243469238281, -24.2012310028076, 20.0941696166992, -110.146934509277, 0.0320281088352203, 44.2954025268555, 0.0, -15.183650970459, 100.316619873047, 322.395660400391, 527.075073242188, 0.204083532094955, 498.575744628906, 45.1846199035645, 34.1713829040527, 12.606915473938
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2, 0.124338142573833, 10.8493852615356, 0.27928751707077, 0.32669660449028, 0.875661849975586, 5.98070287704468, -0.254770189523697, 117.998260498047, 243.187805175781, -0.0409210324287415, 0.673303425312042, 125.189544677734, -92.0194473266602, 189.646926879883, 0.0, 42.619327545166, 0.525067090988159, 281.666351318359, -14.7801065444946, 17.0006790161133, -33.236141204834, 0.0470690317451954, 31.7807846069336, 1.0, -5.33836889266968, 44.9092063903809, 87.8360443115234, 316.27685546875, 0.461772978305817, 68.4978256225586, 23.3099308013916, 10.9320697784424, 6.14040803909302
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H, 0.238605231046677, 11.4069499969482, 0.255148530006409, 0.488139033317566, 0.761394798755646, 5.63876342773438, -0.417166113853455, 194.654403686523, 204.113952636719, -0.0826054662466049, 0.511860966682434, 9.45955657958984, -166.352645874023, 174.436828613281, 1.0, 77.6220169067383, 0.437438994646072, 340.789459228516, -32.9404449462891, 20.8565673828125, -66.3361663818359, 0.052302461117506, 53.7970123291016, 1.0, -13.1356077194214, 95.1482162475586, 81.3941879272461, 303.620147705078, 0.421178668737411, 69.5598831176758, 20.3079643249512, 7.71403503417969, 8.31693840026855
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-, 0.208806574344635, 19.5589542388916, 0.307953417301178, 0.192030608654022, 0.791193425655365, 13.7749977111816, -0.130786165595055, 72.1207504272461, 303.448272705078, -0.0403162427246571, 0.807969391345978, 231.327514648438, -49.1192321777344, 206.669311523438, 1.0, 27.0863189697266, 0.550283193588257, 255.788543701172, -15.1415319442749, 19.0445785522461, -18.4476623535156, 0.0507085993885994, 34.1861114501953, 1.0, -5.68669033050537, 78.4212799072266, 113.965766906738, 297.147735595703, 0.580548107624054, 77.6185913085938, 19.3635158538818, 13.118483543396, 7.15255403518677
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2, 0.240076214075089, 39.0469741821289, 0.346915006637573, 0.53279572725296, 0.759923815727234, 1.23283100128174, -0.22234071791172, 138.700531005859, 121.625381469727, -0.108429320156574, 0.467204302549362, -17.0751457214355, -57.8810501098633, 50.755428314209, 1.0, 36.1073417663574, 0.194968789815903, 108.63648223877, -28.2269611358643, 13.0577020645142, -15.0679368972778, 0.0501590557396412, 41.2846641540527, 0.0, -7.34820985794067, 62.4980583190918, 31.662239074707, 197.827850341797, 0.624770998954773, 13.2129535675049, 8.13358592987061, 3.26641392707825, 3.39925813674927
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29, 0.152007758617401, 2.19426870346069, 0.197957754135132, 0.277200371026993, 0.847992241382599, 0.560295403003693, -0.396788448095322, 130.591903686523, 340.518249511719, -0.0426057204604149, 0.72279965877533, 209.926330566406, -186.931076049805, 487.422546386719, 2.0, 61.5231742858887, 1.03462541103363, 674.353637695312, -20.0719871520996, 18.1560287475586, -88.0651245117188, 0.0385388173162937, 38.2280158996582, 1.0, -9.45611667633057, 71.6123962402344, 160.421600341797, 399.497741699219, 0.237805634737015, 229.629699707031, 32.8678932189941, 21.5501041412354, 8.55348873138428
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2, 0.0137105146422982, 1.70269620418549, 0.137648597359657, 0.419430732727051, 0.986289501190186, 7.62789726257324, -0.375910937786102, 172.993148803711, 239.454315185547, -0.0484821833670139, 0.580569267272949, 66.461181640625, -155.043518066406, 214.608734130859, 1.0, 71.3505783081055, 0.520329892635345, 369.652252197266, -19.9963531494141, 21.2344779968262, -63.9473037719727, 0.0514840818941593, 41.2308311462402, 0.0, -8.24744510650635, 5.65486669540405, 98.7623291015625, 406.792602539062, 0.301102817058563, 88.5148239135742, 22.9411373138428, 11.8188629150391, 8.75810718536377
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3, 0.113137297332287, 15.3036422729492, 0.317084610462189, 0.349418312311172, 0.886862695217133, 4.32798433303833, -0.23337285220623, 125.800720214844, 234.228240966797, -0.0509553328156471, 0.650581657886505, 108.427528381348, -84.0209884643555, 156.438613891602, 1.0, 45.2919006347656, 0.434516727924347, 240.459594726562, -18.3453960418701, 13.5609102249146, -30.2499904632568, 0.0376661643385887, 31.9063053131104, 1.0, -6.60487365722656, 40.7327041625977, 84.3289566040039, 319.296264648438, 0.565056145191193, 56.3224296569824, 18.0299301147461, 10.9320697784424, 4.88232040405273
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2, 0.0505892410874367, 7.49549293518066, 0.169525042176247, 0.568538427352905, 0.949410736560822, 1.08226084709167, -0.430748134851456, 212.168472290039, 161.013824462891, -0.0713822171092033, 0.431461602449417, -51.1546440124512, -160.747573852539, 121.990707397461, 1.0, 79.1775131225586, 0.326893091201782, 282.73828125, -26.6385803222656, 13.6065282821655, -59.9881477355957, 0.0364608094096184, 40.2451095581055, 1.0, -9.94104671478271, 18.8790092468262, 60.0875053405762, 354.303283691406, 0.397027879953384, 45.524772644043, 19.877965927124, 6.4820351600647, 5.0777153968811
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 5.0, , , , , , , , , 1.0, , , , , , , 60.6614799499512, 23.1405181884766, 
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H, 0.142746165394783, 14.2282838821411, 0.431733995676041, 0.594968497753143, 0.857253849506378, 0.0, -0.575906097888947, 224.033813476562, 152.513519287109, -0.0933774262666702, 0.405031472444534, -71.5202865600586, -216.855895996094, 147.627075195312, 1.0, 84.3593368530273, 0.392054498195648, 364.482971191406, -35.161018371582, 13.7779722213745, -81.6565093994141, 0.0365902781486511, 48.9389915466309, 0.0, -13.2397880554199, 53.7506866455078, 57.4285621643066, 322.796661376953, 0.264708876609802, 55.5885848999023, 19.5181713104248, 8.64182758331299, 5.18805885314941
InChI%3D1S%2FC4H10O%2Fc1-3-4%282%295%2Fh4-5H%2C3H2%2C1-2H3, 0.189641788601875, 31.8692932128906, 0.400419503450394, 0.263483107089996, 0.810358226299286, 9.43387603759766, -0.138252884149551, 91.8873901367188, 256.853698730469, -0.0535292141139507, 0.736516892910004, 164.96630859375, -48.2144622802734, 134.774353027344, 1.0, 32.0449066162109, 0.386459618806839, 182.988815307617, -18.6678371429443, 11.5336151123047, -16.8143634796143, 0.0330721437931061, 30.201452255249, 1.0, -6.51024198532104, 66.1358871459961, 89.575439453125, 282.605194091797, 0.748528897762299, 47.0013542175293, 14.5099296569824, 10.9320697784424, 4.02224540710449
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H, 0.280041992664337, 9.81493186950684, 0.271044045686722, 0.556696891784668, 0.719958007335663, 0.562581956386566, -0.503634572029114, 176.231155395508, 140.334579467773, -0.0885686501860619, 0.443303138017654, -35.8965721130371, -159.433456420898, 126.95841217041, 1.0, 55.788745880127, 0.401049107313156, 286.391876220703, -28.0377998352051, 15.8025722503662, -50.4711685180664, 0.0499187670648098, 43.8403701782227, 1.0, -8.87580680847168, 88.6517028808594, 44.425121307373, 227.914031982422, 0.394323974847794, 40.1906814575195, 16.0731716156006, 6.94882822036743, 5.00255298614502
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3, 0.212289527058601, 6.27248382568359, 0.142002567648888, 0.294815003871918, 0.78771048784256, 2.26862096786499, -0.316198527812958, 114.931549072266, 274.911407470703, -0.0695070773363113, 0.705184996128082, 159.979858398438, -123.267776489258, 294.851318359375, 1.0, 44.8052558898926, 0.756333529949188, 418.119079589844, -27.0968437194824, 18.1713218688965, -48.0550765991211, 0.0466119050979614, 45.2681655883789, 0.0, -10.5635137557983, 82.7595825195312, 107.17227935791, 307.083374023438, 0.325333058834076, 114.945709228516, 24.9139308929443, 15.7220697402954, 7.08396244049072
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3, 0.0718720257282257, 13.0638189315796, 0.195750147104263, 0.305489361286163, 0.928128004074097, 5.5991997718811, -0.130274802446365, 90.7601852416992, 206.337509155273, -0.0289236605167389, 0.694510638713837, 115.577331542969, -38.7043418884277, 87.9918670654297, 1.0, 26.9646434783936, 0.296171486377716, 126.69620513916, -8.59315299987793, 10.1907043457031, -11.4989709854126, 0.0343008525669575, 18.7838573455811, 0.0, -2.5530059337616, 21.3530120849609, 61.3024024963379, 275.744689941406, 0.611802160739899, 26.1421813964844, 16.3275508880615, 8.97244930267334, 3.02763485908508
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H, 0.25228425860405, 20.169994354248, 0.218627825379372, 0.399635940790176, 0.747715711593628, 9.74265480041504, -0.278944998979568, 137.321136474609, 206.294448852539, -0.0717461109161377, 0.600364089012146, 68.9733123779297, -95.8498458862305, 143.993057250977, 1.0, 47.1856803894043, 0.41905277967453, 239.842910766602, -24.6530818939209, 20.042652130127, -32.9355010986328, 0.0583287067711353, 44.6957321166992, 0.0, -8.47118282318115, 86.6888046264648, 70.885986328125, 256.926788330078, 0.425883561372757, 49.4782600402832, 17.0129642486572, 7.62703514099121, 6.88696765899658
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H, 0.2238929271698, 10.9165334701538, 0.242370620369911, 0.655325591564178, 0.7761070728302, 2.91678357124329, -0.589780211448669, 251.20085144043, 132.121353149414, -0.103261888027191, 0.344674378633499, -119.07950592041, -226.07585144043, 118.906623840332, 1.0, 96.2908630371094, 0.310200214385986, 344.982482910156, -39.5825729370117, 15.3233757019043, -86.6598968505859, 0.0399751849472523, 54.905948638916, 1.0, -15.1728792190552, 85.8231353759766, 50.6450462341309, 297.499084472656, 0.398048311471939, 45.5795516967773, 22.6911716461182, 7.91082811355591, 5.87379026412964
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 40.8294448852539, 26.6905536651611, 
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3, 0.151122033596039, 17.0360641479492, 0.297695219516754, 0.115852393209934, 0.848877966403961, 8.90376949310303, -0.0816169455647469, 46.1801109313965, 352.431518554688, -0.0320606417953968, 0.884147584438324, 306.251403808594, -32.5334625244141, 248.284774780273, 1.0, 18.4079303741455, 0.622873842716217, 280.818237304688, -12.7797451019287, 16.5207023620605, -12.9682168960571, 0.0414456091821194, 29.3004474639893, 1.0, -5.09415483474731, 60.2389984130859, 140.483306884766, 338.372619628906, 0.561690390110016, 98.9692001342773, 23.7906875610352, 17.4913120269775, 6.58534383773804
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H, 0.107117362320423, 24.5815162658691, 0.210752800107002, 0.259776204824448, 0.892882645130157, 6.10759115219116, -0.109335787594318, 71.0685577392578, 202.507553100586, -0.045983050018549, 0.740223824977875, 131.438995361328, -29.9116611480713, 85.232307434082, 1.0, 19.4426612854004, 0.31154876947403, 115.143966674805, -12.5798635482788, 10.8807096481323, -8.18311595916748, 0.0397721491754055, 23.4605731964111, 0.0, -3.44155025482178, 29.3047523498535, 55.4012298583984, 244.271362304688, 0.838823616504669, 23.3175220489502, 11.8427581787109, 8.47524166107178, 2.97670221328735
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3, 0.361647635698318, 10.6185111999512, 0.268788844347, 0.52419775724411, 0.638352334499359, 0.0, -0.652232766151428, 164.610992431641, 149.413619995117, -0.120102629065514, 0.475802272558212, -15.1973648071289, -204.817138671875, 185.907821655273, 1.0, 51.6919021606445, 0.592016696929932, 390.724945068359, -37.7151832580566, 9.12879085540771, -64.3176193237305, 0.0290703047066927, 46.8439712524414, 1.0, -11.8434953689575, 113.566261291504, 46.9195556640625, 200.458358764648, 0.308400213718414, 58.3796310424805, 17.1643447875977, 13.557656288147, 2.86666512489319
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2, 0.0, 20.9710292816162, 0.193016529083252, 0.532395243644714, 1.0, 0.0, -0.267073810100555, 181.838333129883, 159.70930480957, -0.0746516957879066, 0.467604786157608, -22.1290187835693, -91.2184295654297, 80.1175003051758, 0.0, 62.1064529418945, 0.23457196354866, 171.335922241211, -25.4971084594727, 8.80478954315186, -31.1554393768311, 0.0257790964096785, 34.3018989562988, 0.0, -8.70847702026367, 0.0, 54.5483360290527, 341.547637939453, 0.340854078531265, 27.3639430999756, 15.4007577896118, 7.39924192428589, 3.00725507736206
InChI%3D1S%2FC4H10O%2Fc1-3-5-4-2%2Fh3-4H2%2C1-2H3, 0.0331481881439686, 9.51560115814209, 0.120676621794701, 0.143502488732338, 0.966851830482483, 2.61889147758484, -0.0666298642754555, 50.178394317627, 299.490753173828, -0.0172224156558514, 0.856497526168823, 249.312347412109, -23.2984066009521, 139.057006835938, 1.0, 17.5458354949951, 0.397681683301926, 162.355407714844, -6.02214765548706, 10.7369213104248, -8.1467342376709, 0.0307059455662966, 16.759069442749, 0.0, -2.10575914382935, 11.5908975601196, 104.722671508789, 338.078247070312, 0.820954620838165, 48.6239433288574, 14.5099296569824, 12.8480701446533, 3.75436997413635
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H, 0.0, 32.2919883728027, 0.531400680541992, 0.622637808322906, 1.0, 29.2791347503662, -0.21905905008316, 241.877502441406, 146.5947265625, -0.0732527673244476, 0.377362191677094, -95.2827682495117, -85.0983581542969, 51.5755729675293, 0.0, 93.9626922607422, 0.132765144109726, 136.673934936523, -28.4566669464111, 17.8254280090332, -33.058349609375, 0.0458859764039516, 46.2820930480957, 0.0, -11.0546245574951, 0.0, 56.9479827880859, 388.472229003906, 0.384534329175949, 20.0356788635254, 10.7267932891846, 2.35320711135864, 6.92468357086182
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3, 0.147076189517975, 31.8839912414551, 0.308901399374008, 0.251899093389511, 0.852923810482025, 1.22403109073639, -0.105654798448086, 76.4808959960938, 227.136291503906, -0.0462774187326431, 0.748100936412811, 150.655395507812, -32.07861328125, 95.2684631347656, 1.0, 23.2209148406982, 0.313778221607208, 127.347076416016, -14.0506200790405, 6.68028163909912, -9.7396183013916, 0.0220023170113564, 20.7309017181396, 0.0, -4.26600980758667, 44.6548614501953, 68.9624862670898, 258.962341308594, 0.714009404182434, 28.925142288208, 16.2699298858643, 11.8900699615479, 2.02824831008911
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3, 0.0108284829184413, 2.7344012260437, 0.0717489868402481, 0.122493900358677, 0.989171504974365, 1.10947692394257, -0.0961463898420334, 63.7873725891113, 456.951782226562, -0.0102563565596938, 0.877506077289581, 393.164428710938, -50.0671882629395, 358.664916992188, 1.0, 33.2165832519531, 0.688761174678802, 408.732086181641, -5.34088659286499, 13.7844791412354, -26.0719451904297, 0.0264709871262312, 19.1253662109375, 0.0, -2.78120875358582, 5.63881540298462, 237.952682495117, 515.100341796875, 0.484924793243408, 186.770858764648, 33.0714454650879, 25.9665546417236, 7.17811822891235
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3, 0.115379743278027, 10.8660831451416, 0.296375304460526, 0.27341440320015, 0.884620249271393, 5.88111686706543, -0.195382922887802, 95.8153915405273, 254.624771118164, -0.0415611080825329, 0.726585566997528, 158.809387207031, -68.4700241088867, 181.955780029297, 1.0, 33.577564239502, 0.519220650196075, 250.425796508789, -14.5646820068359, 15.0409145355225, -23.9946460723877, 0.0429200641810894, 29.6055965423584, 1.0, -5.10404968261719, 40.4336967468262, 89.2307510375977, 310.006469726562, 0.527730345726013, 63.7646102905273, 21.1235160827637, 13.118483543396, 5.27094078063965
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3, 0.122276090085506, 1.02369260787964, 0.144377589225769, 0.260300368070602, 0.877723932266235, 1.00798666477203, -0.451395839452744, 148.942413330078, 423.251953125, -0.03741804510355, 0.739699602127075, 274.309539794922, -258.286163330078, 733.975830078125, 6.0, 85.224006652832, 1.28273856639862, 992.261962890625, -21.4103946685791, 28.0378303527832, -147.789886474609, 0.0490005351603031, 49.4482269287109, 2.0, -12.2509069442749, 69.965690612793, 242.182388305664, 502.228668212891, 0.18721716105938, 419.976837158203, 42.071102142334, 27.094898223877, 16.0430889129639
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2, 0.0381275303661823, 4.04878616333008, 0.129535809159279, 0.271326541900635, 0.961872458457947, 3.06905484199524, -0.255596101284027, 121.772972106934, 327.032989501953, -0.0258396603167057, 0.728673458099365, 205.260009765625, -114.71305847168, 308.072906494141, 2.0, 54.6524353027344, 0.68642783164978, 422.785949707031, -11.5969934463501, 18.2432079315186, -51.4839019775391, 0.0406483188271523, 29.8402004241943, 1.0, -5.20479965209961, 17.1118621826172, 146.774353027344, 431.694091796875, 0.332853883504868, 138.264953613281, 32.228687286377, 20.131311416626, 8.18766021728516
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2, 0.0, 7.34418535232544, 0.0855061486363411, 0.258483916521072, 1.0, 2.11477661132812, -0.171191215515137, 131.581161499023, 377.468505859375, -0.0253523830324411, 0.741516053676605, 245.887344360352, -87.1448287963867, 249.993453979492, 0.0, 66.9813461303711, 0.491098344326019, 337.138275146484, -12.9056224822998, 15.2765712738037, -44.3610458374023, 0.0300099831074476, 28.1821937561035, 0.0, -6.56960248947144, 0.0, 192.15022277832, 509.049652099609, 0.154963120818138, 127.259086608887, 29.60227394104, 19.6777267456055, 7.77653360366821
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3, 0.0, 28.7696399688721, 0.111906878650188, 0.235785469412804, 1.0, 2.62167024612427, -0.0961090698838234, 91.9856719970703, 298.138732910156, -0.0316177569329739, 0.764214515686035, 206.153076171875, -37.4944953918457, 121.525032043457, 0.0, 35.885856628418, 0.311503291130066, 159.01953125, -12.3348588943481, 8.7319393157959, -14.6275177001953, 0.0223824474960566, 21.0667991638184, 0.0, -4.81212949752808, 0.0, 116.31120300293, 390.124420166016, 0.351452738046646, 47.4098815917969, 22.2783088684082, 15.501690864563, 3.40654277801514
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H, 0.0737628117203712, 5.53458452224731, 0.187145680189133, 0.394150882959366, 0.926237165927887, 3.58941960334778, -0.44760262966156, 193.488739013672, 297.411437988281, -0.039012748748064, 0.605849087238312, 103.922691345215, -219.728210449219, 337.744110107422, 1.0, 94.9836578369141, 0.688009738922119, 557.472351074219, -19.1513652801514, 24.3702716827393, -107.864624023438, 0.04964404925704, 43.5216369628906, 1.0, -9.40140819549561, 36.2101783752441, 145.999328613281, 454.690002441406, 0.324983388185501, 165.798645019531, 35.2035140991211, 13.118483543396, 11.9633712768555
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H, 0.0690537467598915, 10.0501937866211, 0.149195104837418, 0.349085211753845, 0.930946230888367, 4.1058235168457, -0.195351153612137, 111.22078704834, 207.385635375977, -0.032011266797781, 0.650914788246155, 96.1648406982422, -62.2401313781738, 116.054817199707, 1.0, 35.4356575012207, 0.364257633686066, 178.294952392578, -10.19899559021, 12.7922954559326, -19.8301048278809, 0.0401507765054703, 22.9912910461426, 0.0, -3.24946546554565, 22.0009651184082, 66.0743942260742, 296.605438232422, 0.456806927919388, 36.9758110046387, 21.607551574707, 8.97244930267334, 4.07570743560791
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3, 0.0911778658628464, 0.191633686423302, 0.299379050731659, 0.199936658143997, 0.908822119235992, 0.725660681724548, -0.303119689226151, 127.590339660645, 510.5634765625, -0.0282358229160309, 0.800063371658325, 382.97314453125, -193.436981201172, 774.054321289062, 4.0, 81.4222564697266, 1.21295893192291, 967.491333007812, -18.0187969207764, 16.3879222869873, -123.442543029785, 0.0256802085787058, 34.4067192077637, 0.0, -11.4987640380859, 58.1855010986328, 325.818023681641, 579.968322753906, 0.186916083097458, 493.965728759766, 45.9614105224609, 43.7025871276855, 10.4580154418945
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3, 0.0, 8.69408702850342, 0.202244848012924, 0.612014055252075, 1.0, 0.680555105209351, -0.398064374923706, 241.720443725586, 153.238540649414, -0.0620911046862602, 0.387985974550247, -88.4818954467773, -157.219100952148, 99.6689605712891, 0.0, 95.4696578979492, 0.252352684736252, 256.888061523438, -24.5234394073486, 7.54116201400757, -62.0950927734375, 0.019093532115221, 32.0646018981934, 0.0, -9.68575286865234, 0.0, 60.5229415893555, 394.958984375, 0.194819450378418, 39.3651542663574, 21.7287578582764, 9.0712423324585, 2.97844982147217
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2, 0.0, 26.8406391143799, 0.121619291603565, 0.453241288661957, 1.0, 2.91377663612366, -0.186664402484894, 130.296936035156, 157.18115234375, -0.0774204656481743, 0.546758711338043, 26.8842124938965, -53.661922454834, 64.7340087890625, 0.0, 37.4575119018555, 0.225178927183151, 118.395935058594, -22.2566871643066, 6.18945789337158, -15.4266271591187, 0.0215301904827356, 28.4461441040039, 0.0, -6.3983097076416, 0.0, 45.1861343383789, 287.478088378906, 0.421117931604385, 18.6096076965332, 16.7343444824219, 9.58565616607666, 1.77933347225189
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3, 0.111725069582462, 24.0398807525635, 0.290758311748505, 0.278329491615295, 0.888274908065796, 0.438909947872162, -0.129102542996407, 92.9399795532227, 240.980712890625, -0.0409938655793667, 0.721670508384705, 148.040725708008, -43.1100082397461, 111.778381347656, 1.0, 31.0345802307129, 0.334745317697525, 154.888397216797, -13.68869972229, 6.41389894485474, -14.3953237533569, 0.0192078519612551, 20.1025981903076, 0.0, -4.5709400177002, 37.3073120117188, 80.4684448242188, 296.613372802734, 0.644374489784241, 37.3251152038574, 19.3635158538818, 14.0764837265015, 2.14173364639282
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3, 0.057686198502779, 9.42068958282471, 0.192444369196892, 0.263247162103653, 0.94231379032135, 4.55527210235596, -0.169757947325706, 91.663688659668, 256.540191650391, -0.0275477897375822, 0.736752808094025, 164.876510620117, -59.1103782653809, 165.432876586914, 1.0, 31.917652130127, 0.475103467702866, 224.543258666992, -9.59224796295166, 14.5125226974487, -20.582462310791, 0.0416782312095165, 24.1047706604004, 1.0, -3.34005784988403, 20.0865573883057, 89.3282928466797, 328.117340087891, 0.469004660844803, 57.6043701171875, 22.5147228240967, 11.3652772903442, 5.05331659317017
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2, 0.0, 24.2439231872559, 0.152107939124107, 0.536683022975922, 1.0, 0.487926125526428, -0.252048552036285, 162.42236328125, 140.218765258789, -0.0833679735660553, 0.463316947221756, -22.2035980224609, -76.2802581787109, 65.8525314331055, 0.0, 49.155689239502, 0.217592805624008, 142.132797241211, -25.2305774688721, 7.7159571647644, -23.0855445861816, 0.0254954006522894, 32.9465370178223, 0.0, -7.63581085205078, 0.0, 42.4359703063965, 302.641143798828, 0.359045296907425, 19.9296855926514, 15.4007577896118, 7.39924192428589, 2.33516621589661
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3, 0.142740473151207, 31.3837223052979, 0.228377759456635, 0.164892345666885, 0.857259511947632, 14.0483293533325, -0.0864141210913658, 62.737434387207, 317.737670898438, -0.0446342378854752, 0.835107624530792, 255.000244140625, -32.8784217834473, 166.514831542969, 1.0, 23.8700313568115, 0.437649756669998, 199.393249511719, -16.9822158813477, 16.0535011291504, -12.5094213485718, 0.0421933047473431, 33.035717010498, 0.0, -6.46131038665771, 54.309196472168, 120.891273498535, 326.165924072266, 0.577871263027191, 63.3547477722168, 19.3635158538818, 14.0764837265015, 6.10795783996582
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3, 0.130429118871689, 26.2707252502441, 0.276179373264313, 0.202145874500275, 0.869570910930634, 1.09436905384064, -0.0950243547558784, 63.9118728637695, 252.255233764648, -0.0417512357234955, 0.797854125499725, 188.343353271484, -30.0435752868652, 118.57967376709, 1.0, 20.2068328857422, 0.37505379319191, 148.623245239258, -13.200366973877, 7.26806926727295, -9.4987907409668, 0.0229880642145872, 20.4684371948242, 0.0, -4.17352151870728, 41.2373962402344, 79.7548065185547, 274.929718017578, 0.637060701847076, 37.4909934997559, 19.3635158538818, 14.0764837265015, 2.29792451858521
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2, 0.389269322156906, 6.61362600326538, 0.118887647986412, 0.484710186719894, 0.610730648040771, 3.28271579742432, -1.11117231845856, 317.708740234375, 337.752502441406, -0.099071629345417, 0.515289843082428, 20.0437622070312, -728.330322265625, 774.279602050781, 4.0, 208.245758056641, 1.1812744140625, 1502.60998535156, -64.9376068115234, 32.3150482177734, -477.392303466797, 0.0493012331426144, 97.2526550292969, 2.0, -42.5640869140625, 255.150955200195, 221.383666992188, 400.310272216797, 0.168771281838417, 507.51025390625, 48.9206886291504, 23.2393112182617, 21.1812610626221
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3, 0.192451596260071, 10.4731731414795, 0.252720803022385, 0.353377014398575, 0.807548403739929, 1.85976850986481, -0.413590222597122, 147.793594360352, 270.4384765625, -0.058731060475111, 0.646623015403748, 122.644874572754, -172.976699829102, 316.519500732422, 2.0, 61.8120231628418, 0.756803512573242, 489.496185302734, -24.5632133483887, 16.0894508361816, -72.3444061279297, 0.0384701490402222, 40.6526641845703, 1.0, -10.2731237411499, 80.4894256591797, 113.10604095459, 337.742645263672, 0.307228475809097, 132.378601074219, 24.9139308929443, 13.8060703277588, 6.72912406921387
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3, 0.232437178492546, 2.41084361076355, 0.189274147152901, 0.27791154384613, 0.767562806606293, 0.708337604999542, -0.418335646390915, 114.651977539062, 297.896453857422, -0.0592467896640301, 0.72208845615387, 183.244476318359, -172.583709716797, 448.418579101562, 6.0, 47.2994918823242, 1.08694779872894, 621.002319335938, -24.4421691894531, 15.0389461517334, -71.1991348266602, 0.0364537723362446, 39.4811172485352, 1.0, -10.0835781097412, 95.8915939331055, 122.896713256836, 316.656829833984, 0.190361648797989, 184.994384765625, 29.4191017150879, 23.8208980560303, 6.20429372787476
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H, 0.214711129665375, 7.64599657058716, 0.306040614843369, 0.81281590461731, 0.785288870334625, 0.0, -1.12382090091705, 235.373306274414, 54.2043190002441, -0.156548157334328, 0.187184065580368, -181.168991088867, -325.433380126953, 74.9443283081055, 1.0, 68.1588439941406, 0.25880566239357, 400.377716064453, -45.3328437805176, 8.95474910736084, -94.2382278442383, 0.0309234857559204, 54.2875938415527, 1.0, -13.1273775100708, 62.175537109375, 15.6963586807251, 227.402084350586, 0.272291779518127, 21.7022018432617, 10.7575855255127, 9.40441417694092, 2.59309506416321
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3, 0.260224997997284, 11.7027759552002, 0.192031294107437, 0.378941237926483, 0.739775002002716, 2.66782283782959, -0.430475264787674, 149.495971679688, 245.013656616211, -0.0783327743411064, 0.621058762073517, 95.517692565918, -169.826644897461, 278.334259033203, 1.0, 58.9776000976562, 0.705519497394562, 448.160888671875, -30.9030361175537, 16.8110065460205, -66.9982452392578, 0.0426124110817909, 47.7140426635742, 1.0, -12.1915445327759, 102.661270141602, 96.6602478027344, 291.848358154297, 0.315129160881042, 109.805541992188, 24.9139308929443, 13.8060703277588, 6.63210344314575
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2, 0.0553123578429222, 8.60806655883789, 0.197765305638313, 0.486270993947983, 0.94468766450882, 6.12496328353882, -0.305288881063461, 157.945465087891, 166.86408996582, -0.0545550659298897, 0.513728976249695, 8.91862201690674, -99.1607437133789, 104.76000213623, 1.0, 51.3021965026855, 0.322527438402176, 203.920745849609, -17.720006942749, 13.631911277771, -32.2083587646484, 0.041968934237957, 31.3519172668457, 1.0, -5.75562763214111, 17.9659824371338, 54.1990509033203, 306.843566894531, 0.479131400585175, 34.0270500183105, 17.8407573699951, 6.31924200057983, 4.42777490615845
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2, 0.0, 0.200933039188385, 0.0676003396511078, 0.0341822691261768, 1.0, 1.4849898815155, -0.0151190105825663, 10.9126815795898, 308.337097167969, -0.00160998362116516, 0.965817749500275, 297.424438476562, -4.82674121856689, 136.379241943359, 0.0, 3.48387145996094, 0.427186638116837, 141.205993652344, -0.513986945152283, 8.55374622344971, -1.54093611240387, 0.0267932713031769, 9.06773281097412, 0.0, -0.164090216159821, 0.0, 98.4365539550781, 319.249786376953, 0.106487363576889, 43.5390472412109, 28.2686882019043, 17.4913120269775, 2.73078155517578
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3, 0.0478828512132168, 0.975626945495605, 0.197927236557007, 0.419369876384735, 0.952117145061493, 1.04673397541046, -0.634283244609833, 242.442428588867, 335.668762207031, -0.0502092242240906, 0.580630123615265, 93.2263412475586, -366.686248779297, 507.688049316406, 3.0, 140.158676147461, 0.878184080123901, 874.374328613281, -29.0265140533447, 17.2490215301514, -211.985427856445, 0.0298368576914072, 46.2755355834961, 0.0, -16.7805519104004, 27.6816120147705, 194.05387878418, 550.429565429688, 0.203916251659393, 293.500152587891, 39.7507247924805, 26.6932773590088, 9.97185230255127
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3, 0.112960740923882, 1.05500662326813, 0.243415161967278, 0.155001804232597, 0.887039244174957, 1.46212005615234, -0.109473146498203, 51.2492332458496, 279.387145996094, -0.0360562987625599, 0.844998180866241, 228.137908935547, -36.1958045959473, 197.322784423828, 1.0, 16.944860458374, 0.596796989440918, 233.518600463867, -11.9215240478516, 12.2045841217041, -11.9676494598389, 0.0369124077260494, 24.1261081695557, 0.0, -3.94168949127197, 37.3489303588867, 92.3755493164062, 293.287445068359, 0.497509658336639, 65.2420883178711, 20.8899307250977, 13.8700704574585, 4.03527927398682
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3, 0.0, 4.96610546112061, 0.0660388022661209, 0.217455312609673, 1.0, 0.88385272026062, -0.124531783163548, 98.7936630249023, 355.5234375, -0.0238150786608458, 0.782544672489166, 256.729766845703, -56.5769195556641, 203.600311279297, 0.0, 44.8836517333984, 0.448145806789398, 260.177215576172, -10.8195972442627, 11.4930572509766, -25.7038612365723, 0.0252974350005388, 22.3126544952393, 0.0, -4.91552829742432, 0.0, 161.520370483398, 454.317108154297, 0.287759810686111, 92.4990997314453, 31.8822746276855, 24.2377262115479, 5.22149229049683
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, 0.0, 17.9982891082764, 0.183937773108482, 0.647768557071686, 1.0, 0.902396857738495, -0.256668537855148, 205.429916381836, 111.70482635498, -0.0546570345759392, 0.352231442928314, -93.72509765625, -81.3985137939453, 44.2613563537598, 0.0, 65.1489639282227, 0.139566406607628, 125.659873962402, -17.3336448669434, 7.07921123504639, -25.8142986297607, 0.0223224088549614, 24.4128570556641, 0.0, -5.49710130691528, 0.0, 35.425479888916, 317.134735107422, 0.248176291584969, 14.0368137359619, 19.3271713256836, 6.95282793045044, 2.24506378173828
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3, 0.0, 39.5224838256836, 0.151424869894981, 0.266981393098831, 1.0, 3.58431649208069, -0.0804241597652435, 93.8305053710938, 257.619110107422, -0.0356868803501129, 0.733018636703491, 163.788604736328, -28.2650394439697, 77.6039123535156, 0.0, 32.976692199707, 0.220810920000076, 105.868949890137, -12.542140007019, 7.75931024551392, -9.93373680114746, 0.0220780167728662, 20.3014507293701, 0.0, -4.40793037414551, 0.0, 90.5401306152344, 351.449615478516, 0.475564211606979, 27.2738628387451, 16.091136932373, 11.1288633346558, 2.72700643539429
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3, 0.0, 10.9189157485962, 0.243635922670364, 0.471429824829102, 1.0, 1.4711080789566, -0.245084807276726, 168.728759765625, 189.179779052734, -0.0414542518556118, 0.528570175170898, 20.4510154724121, -87.7179412841797, 98.3499221801758, 0.0, 60.389461517334, 0.274790674448013, 186.06787109375, -14.8368301391602, 9.01705074310303, -31.3950004577637, 0.0251937303692102, 23.8538818359375, 0.0, -5.31022834777832, 0.0, 67.7090530395508, 357.908538818359, 0.243740737438202, 35.2002754211426, 19.6915512084961, 8.90844917297363, 3.22727942466736
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2, 0.0463044717907906, 6.26526975631714, 0.152148872613907, 0.747192144393921, 0.95369553565979, 3.3860399723053, -0.609107732772827, 275.650299072266, 93.2645950317383, -0.0988805145025253, 0.252807885408401, -182.385711669922, -224.708908081055, 76.0288848876953, 1.0, 101.691505432129, 0.206087857484818, 300.73779296875, -36.4784927368164, 9.65154075622559, -82.8984680175781, 0.0261619705706835, 46.1300354003906, 1.0, -13.4574604034424, 17.0824108123779, 34.4066963195801, 351.832489013672, 0.366767317056656, 28.0481872558594, 22.3803787231445, 4.29962110519409, 3.56059718132019
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3, 0.270542174577713, 14.8411922454834, 0.262060046195984, 0.305416375398636, 0.729457795619965, 10.0641212463379, -0.253819435834885, 104.889289855957, 238.541168212891, -0.061285525560379, 0.694583594799042, 133.651870727539, -87.1693267822266, 198.242095947266, 0.0, 36.0221748352051, 0.577240884304047, 285.411437988281, -21.0473155975342, 20.3881664276123, -29.9366016387939, 0.0593662187457085, 41.4354820251465, 1.0, -7.2282886505127, 92.9124221801758, 81.9223022460938, 250.518020629883, 0.433552473783493, 68.0823745727539, 19.2583446502686, 10.6616563796997, 7.00191736221313
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3, 0.245562434196472, 11.9872694015503, 0.277611494064331, 0.248167276382446, 0.754437565803528, 6.10448694229126, -0.18787556886673, 86.2495269775391, 261.296417236328, -0.066493846476078, 0.751832723617554, 175.046875, -65.2953872680664, 197.815002441406, 2.0, 29.9756736755371, 0.569176554679871, 263.110382080078, -23.1096668243408, 18.5268955230713, -22.6931476593018, 0.0533077605068684, 41.6365623474121, 2.0, -8.03167057037354, 85.3442306518555, 90.8125076293945, 262.201721191406, 0.517098367214203, 68.7498016357422, 13.1831369400024, 9.17886257171631, 6.43894720077515
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H, 0.0, 28.8500194549561, 0.640204966068268, 0.862141013145447, 1.0, 10.8318672180176, -0.151274681091309, 293.684906005859, 46.9611167907715, -0.0504248924553394, 0.137858986854553, -246.72380065918, -51.531120300293, 8.23998355865479, 0.0, 100.042602539062, 0.0241892840713263, 59.7711029052734, -17.1770401000977, 3.79716944694519, -17.5538711547852, 0.0111469654366374, 20.9742088317871, 0.0, -5.85129022598267, 0.0, 15.9971179962158, 340.646026611328, 0.333333343267441, 2.80691766738892, 18.4767932891846, 11.8632068634033, 1.29349076747894
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3, 0.0182394571602345, 4.22653150558472, 0.111853905022144, 0.102545917034149, 0.981760561466217, 1.22979545593262, -0.0544577799737453, 33.6239280700684, 294.267486572266, -0.0101280966773629, 0.897454082965851, 260.6435546875, -17.8562393188477, 156.272964477539, 1.0, 11.0249967575073, 0.476599723100662, 174.129196166992, -3.32091593742371, 8.28646278381348, -5.85490703582764, 0.0252719726413488, 11.6073789596558, 0.0, -1.08889985084534, 5.98056173324585, 96.4877853393555, 321.910858154297, 0.706711530685425, 51.2405624389648, 20.6971015930176, 17.2208976745605, 2.71706008911133
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3, 0.18980298936367, 3.69490504264832, 0.353728055953979, 0.195173442363739, 0.810196995735168, 2.73657035827637, -0.142529711127281, 68.5745391845703, 282.777252197266, -0.0474825650453568, 0.804826557636261, 214.202697753906, -50.078067779541, 206.504318237305, 2.0, 24.093786239624, 0.587742328643799, 256.582366943359, -16.683084487915, 10.4210977554321, -17.5950183868408, 0.0296600107103586, 27.1041812896729, 0.0, -5.86163139343262, 66.687614440918, 99.3542861938477, 284.664154052734, 0.432473361492157, 72.5556564331055, 20.1655158996582, 15.9924840927124, 3.66147112846375
InChI%3D1S%2FC3H6O3%2Fc1-4-2-6-3-5-1%2Fh1-3H2, 0.314311236143112, 8.79996871948242, 0.154893800616264, 0.314311236143112, 0.68568879365921, 0.789134621620178, -0.309915095567703, 75.0418090820312, 163.708190917969, -0.103305034339428, 0.68568879365921, 88.666389465332, -73.9922332763672, 161.418472290039, 3.0, 17.9162330627441, 0.676098346710205, 235.410705566406, -24.6640758514404, 15.2529640197754, -17.6656455993652, 0.0638867616653442, 39.9170417785645, 0.0, -5.88854837417603, 75.0418090820312, 39.0853309631348, 163.708190917969, 0.333333343267441, 38.5386619567871, 11.6867580413818, 12.3072423934937, 3.64164519309998
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3, 0.168324694037437, 4.73483896255493, 0.291010826826096, 0.183853343129158, 0.831675291061401, 1.63818979263306, -0.16540190577507, 78.5637741088867, 348.753814697266, -0.0442515723407269, 0.816146671772003, 270.190063476562, -70.6791458129883, 313.753051757812, 2.0, 33.5716819763184, 0.734238505363464, 384.432189941406, -18.9094753265381, 11.6808032989502, -30.2024421691895, 0.0273351781070232, 30.5902786254883, 0.0, -8.08035182952881, 71.928108215332, 149.028656005859, 355.389495849609, 0.347093939781189, 134.072204589844, 31.2062740325928, 22.5517253875732, 4.99141263961792
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13%2B, 0.150160431861877, 12.2194700241089, 0.210458964109421, 0.417985916137695, 0.849839568138123, 8.1010627746582, -0.432537913322449, 204.812301635742, 285.185791015625, -0.0471237674355507, 0.582014083862305, 80.3734893798828, -211.942764282227, 295.114410400391, 2.0, 100.357643127441, 0.602276682853699, 507.057189941406, -23.0905570983887, 24.3738307952881, -103.851547241211, 0.0497427061200142, 47.4643898010254, 1.0, -11.3143291473389, 73.5783233642578, 139.740493774414, 416.419769287109, 0.348272353410721, 144.605499267578, 30.7899303436279, 12.2520704269409, 11.9431314468384
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3, 0.0627341717481613, 3.43062686920166, 0.11857133358717, 0.190572440624237, 0.937265813350677, 2.84075307846069, -0.199458256363869, 93.6691818237305, 397.845642089844, -0.0249991994351149, 0.809427559375763, 304.176452636719, -98.0366897583008, 416.395965576172, 1.0, 46.0397872924805, 0.847168743610382, 514.432678222656, -12.2874774932861, 19.2023220062256, -48.1864852905273, 0.0390676371753216, 31.4897994995117, 1.0, -6.03947687149048, 30.8347721099854, 195.547027587891, 460.680023193359, 0.330033451318741, 204.664794921875, 35.6910667419434, 22.0269336700439, 9.43822574615479
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3, 0.0721614733338356, 7.92385768890381, 0.165455833077431, 0.228735640645027, 0.927838504314423, 2.87327408790588, -0.172650307416916, 80.8130722045898, 272.490295410156, -0.030341936275363, 0.771264374256134, 191.677230834961, -60.997932434082, 205.67643737793, 2.0, 28.5515289306641, 0.582152545452118, 266.674377441406, -10.7199077606201, 10.7301111221313, -21.5507755279541, 0.0303708147257566, 21.4500198364258, 1.0, -3.78737950325012, 25.4948921203613, 96.2717361450195, 327.808471679688, 0.474806219339371, 72.6661758422852, 21.1303081512451, 16.787691116333, 3.79098439216614
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H, 0.0518279746174812, 7.6290979385376, 0.142039716243744, 0.374708384275436, 0.948172032833099, 1.81012058258057, -0.43474355340004, 213.104293823242, 355.616088867188, -0.0343540832400322, 0.625291585922241, 142.511779785156, -247.247512817383, 412.59228515625, 1.0, 121.196754455566, 0.725474774837494, 659.839782714844, -19.5378665924072, 23.3163757324219, -140.614700317383, 0.040997963398695, 42.8542442321777, 0.0, -11.1115827560425, 29.4756240844727, 202.246109008789, 539.244750976562, 0.258827358484268, 234.649627685547, 46.1138954162598, 24.8361053466797, 13.260498046875
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3%2B, 0.142233446240425, 18.0561408996582, 0.160438537597656, 0.31092032790184, 0.857766568660736, 1.90218198299408, -0.276229977607727, 127.640113830566, 282.883422851562, -0.0481912419199944, 0.689079701900482, 155.243316650391, -113.398910522461, 251.321243286133, 2.0, 52.3992729187012, 0.612196922302246, 364.720153808594, -19.7836380004883, 16.1910591125488, -46.552921295166, 0.0394400246441364, 35.9746971130371, 0.0, -8.12164974212646, 58.3901824951172, 116.130310058594, 352.133361816406, 0.335459798574448, 103.173286437988, 29.9303092956543, 17.1496906280518, 6.64681053161621
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, 0.152731955051422, 1.54720222949982, 0.267242729663849, 0.316930592060089, 0.847268044948578, 1.89939963817596, -0.347716718912125, 135.666976928711, 292.398284912109, -0.0459412969648838, 0.683069407939911, 156.731292724609, -148.845443725586, 320.801361083984, 3.0, 58.0743179321289, 0.7494215965271, 469.646789550781, -19.6658725738525, 18.5879383087158, -63.7155609130859, 0.0434231422841549, 38.2538108825684, 1.0, -8.4182767868042, 65.3792419433594, 125.165542602539, 362.686004638672, 0.284440249204636, 137.323913574219, 25.8787231445312, 14.2392768859863, 7.95685052871704
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2, 0.205720335245132, 14.6887063980103, 0.213947087526321, 0.289620399475098, 0.794279634952545, 7.18934774398804, -0.284050792455673, 106.766792297363, 261.877105712891, -0.0530615001916885, 0.710379600524902, 155.110321044922, -104.713592529297, 256.841033935547, 1.0, 39.3589248657227, 0.696718513965607, 361.554626464844, -19.5607986450195, 21.1994190216064, -38.6020240783691, 0.0575064942240715, 40.7602157592773, 1.0, -7.21096897125244, 75.8375473022461, 96.5393981933594, 292.806365966797, 0.401069730520248, 94.6828765869141, 22.3519306182861, 12.8480701446533, 7.81503629684448
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2, 0.0, 25.9774417877197, 0.390548408031464, 0.598596632480621, 1.0, 9.997727394104, -0.273067116737366, 218.989944458008, 146.848968505859, -0.0908041968941689, 0.401403367519379, -72.140983581543, -99.8985824584961, 66.9893951416016, 0.0, 80.1150512695312, 0.18311171233654, 166.887969970703, -33.2197113037109, 12.7210140228271, -36.5467910766602, 0.0347721725702286, 45.9407234191895, 0.0, -12.1530628204346, 0.0, 53.7230682373047, 365.838928222656, 0.371445685625076, 24.5073280334473, 12.0603790283203, 4.53962087631226, 4.65384197235107
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2, 0.102095112204552, 9.87829113006592, 0.285227626562119, 0.292241215705872, 0.897904872894287, 5.62835931777954, -0.216998979449272, 112.161689758301, 271.636627197266, -0.0402881614863873, 0.707758784294128, 159.474945068359, -83.2838439941406, 201.69938659668, 1.0, 43.0474662780762, 0.525534808635712, 284.983215332031, -15.4625282287598, 16.1200504302979, -31.9642009735107, 0.0420013591647148, 31.5825805664062, 1.0, -5.93449258804321, 39.1839332580566, 104.253684997559, 344.614379882812, 0.507853507995605, 77.4118804931641, 22.8835163116455, 13.118483543396, 6.18684864044189
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2, 0.185626089572906, 7.1727876663208, 0.157797455787659, 0.316546410322189, 0.814373910427094, 2.41912651062012, -0.420834809541702, 133.608215332031, 288.472747802734, -0.0634306520223618, 0.683453559875488, 154.864532470703, -177.626373291016, 383.512084960938, 3.0, 56.3934898376465, 0.908622086048126, 561.138427734375, -26.7728729248047, 19.4504814147949, -74.9727096557617, 0.0460823476314545, 46.2233543395996, 2.0, -11.3003196716309, 78.3492431640625, 121.758857727051, 343.731719970703, 0.296659052371979, 161.873153686523, 30.3058948516846, 18.3781051635742, 8.20967864990234
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3, 0.0, 2.79188919067383, 0.12166415899992, 0.207353696227074, 1.0, 1.45069718360901, -0.106177642941475, 83.7792053222656, 320.260894775391, -0.0118096368387341, 0.792646288871765, 236.481689453125, -42.9000282287598, 163.992965698242, 0.0, 33.8501586914062, 0.405882894992828, 206.892990112305, -4.77156686782837, 11.1915884017944, -17.3333301544189, 0.027699202299118, 15.96315574646, 0.0, -1.92790424823761, 0.0, 129.398239135742, 404.040100097656, 0.119644358754158, 66.2597351074219, 26.9351024627686, 15.3048982620239, 4.5218505859375
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H, 0.124780751764774, 20.9127407073975, 0.232139989733696, 0.60015732049942, 0.875219225883484, 10.0819759368896, -0.392171859741211, 221.077072143555, 147.288131713867, -0.0885980576276779, 0.399842709302902, -73.7889251708984, -144.462463378906, 96.2452087402344, 1.0, 81.4370956420898, 0.261276602745056, 240.70768737793, -32.6364402770996, 14.0907249450684, -53.2149467468262, 0.0382520519196987, 46.727165222168, 0.0, -12.0221300125122, 45.9648857116699, 54.2558250427246, 322.400329589844, 0.454972088336945, 35.4533882141113, 20.1491718292236, 6.17082786560059, 5.19053268432617
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H, , , , , , , , , , , , , , , 1.0, , , , , , , , , 0.0, , , , , , , 22.9283084869385, 17.0316905975342, 
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3, 0.120259635150433, 1.11537230014801, 0.217419430613518, 0.228791832923889, 0.879740357398987, 0.239545419812202, -0.31352835893631, 136.301284790039, 459.442352294922, -0.0360007137060165, 0.771208167076111, 323.141082763672, -186.782531738281, 629.603881835938, 3.0, 81.2006225585938, 1.0568368434906, 816.386413574219, -21.4471969604492, 17.8724689483643, -111.274505615234, 0.0300002694129944, 39.3196678161621, 0.0, -12.7770309448242, 71.643913269043, 273.709869384766, 524.099731445312, 0.225085705518723, 375.082489013672, 43.3334808349609, 35.0505180358887, 10.6474103927612
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, 0.335860103368759, 6.6307258605957, 0.196444407105446, 0.354886829853058, 0.664139926433563, 4.18495988845825, -0.39584031701088, 122.644134521484, 222.942474365234, -0.0748362094163895, 0.645113170146942, 100.298332214355, -136.797119140625, 248.669738769531, 2.0, 42.3841705322266, 0.719558417797089, 385.466857910156, -25.8623905181885, 18.9484119415283, -47.2752494812012, 0.0548297055065632, 44.8108024597168, 2.0, -8.93769645690918, 116.068748474121, 77.0459289550781, 229.517852783203, 0.321144431829453, 85.9369354248047, 22.7851371765137, 11.158863067627, 6.54831695556641
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 4.0, , , , , , , , , 1.0, , , , , , , 60.9994812011719, 23.3225193023682, 
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29, 0.159731045365334, 10.0402421951294, 0.19381158053875, 0.499600470066071, 0.840268969535828, 3.61008262634277, -0.568388402462006, 227.994415283203, 228.359069824219, -0.0740491971373558, 0.500399529933929, 0.364653825759888, -259.386016845703, 259.800872802734, 3.0, 104.046043395996, 0.56929749250412, 519.186889648438, -33.792610168457, 16.3008117675781, -118.371711730957, 0.035719707608223, 50.0934219360352, 1.0, -15.4213743209839, 72.8938217163086, 104.212455749512, 383.459655761719, 0.294774770736694, 118.56103515625, 29.869930267334, 15.0720701217651, 7.43893241882324
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3, 0.12805387377739, 26.9551887512207, 0.24625052511692, 0.226435303688049, 0.871946156024933, 0.975775122642517, -0.119146972894669, 83.7464447021484, 286.100646972656, -0.04015938565135, 0.773564696311951, 202.354217529297, -44.066162109375, 150.542007446289, 1.0, 30.9733791351318, 0.407038509845734, 194.608169555664, -14.8528318405151, 8.2606258392334, -16.2977428436279, 0.0223352462053299, 23.1134586334229, 0.0, -5.49327659606934, 47.3603515625, 105.813499450684, 322.486755371094, 0.569150924682617, 55.6775245666504, 22.4571018218994, 16.2628974914551, 3.05516839027405
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3, 0.128047451376915, 19.9478511810303, 0.213705137372017, 0.281102538108826, 0.871952533721924, 3.33348631858826, -0.196915850043297, 103.157417297363, 263.816925048828, -0.0465043634176254, 0.718897461891174, 160.65950012207, -72.2630615234375, 184.807052612305, 1.0, 37.8561248779297, 0.503596663475037, 257.070098876953, -17.0659084320068, 13.0830583572388, -26.5186882019043, 0.0356511548161507, 30.1489658355713, 0.0, -6.26275014877319, 46.9901275634766, 96.8140335083008, 319.984191894531, 0.424511551856995, 67.8194427490234, 26.4035167694092, 14.0764837265015, 4.80114650726318
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H, 0.143226891756058, 17.1284503936768, 0.224032253026962, 0.592229187488556, 0.85677307844162, 1.50773954391479, -0.334649384021759, 194.027923583984, 133.595108032227, -0.0703182891011238, 0.407770812511444, -60.4328117370605, -109.638854980469, 75.4902420043945, 0.0, 63.5680198669434, 0.230417981743813, 185.129089355469, -23.0378913879395, 9.30899047851562, -35.9202156066895, 0.0284137222915888, 32.3468818664551, 0.0, -7.54774379730225, 46.924430847168, 43.7688369750977, 280.698608398438, 0.365022003650665, 24.7323417663574, 16.4881725311279, 6.83182811737061, 3.04983973503113
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910, 0.0, 10.3569049835205, 0.289203733205795, 0.986108422279358, 1.0, 0.591179370880127, -0.669580817222595, 357.1865234375, 5.03178405761719, -0.111314460635185, 0.0138915795832872, -352.154724121094, -242.534439086914, 3.41664886474609, 0.0, 129.379501342773, 0.00943256821483374, 245.951080322266, -40.3201370239258, 0.957969903945923, -87.8504104614258, 0.0026447307318449, 41.2781066894531, 0.0, -14.6046915054321, 0.0, 1.82260429859161, 362.218292236328, 0.183313235640526, 1.2375727891922, 20.1200008392334, 2.51999998092651, 0.34699422121048
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, 0.0218828022480011, 2.46651744842529, 0.213161021471024, 0.216790840029716, 0.978117167949677, 0.187882915139198, -0.222195163369179, 115.380012512207, 416.838104248047, -0.0188387855887413, 0.783209145069122, 301.458099365234, -118.256294250488, 427.229339599609, 2.0, 61.4073333740234, 0.802733600139618, 545.485656738281, -10.0263423919678, 12.5798444747925, -62.9381408691406, 0.0236366335302591, 22.6061859130859, 0.0, -5.33620119094849, 11.6464242935181, 221.848785400391, 520.571716308594, 0.313799649477005, 227.379196166992, 40.6830673217773, 33.2229347229004, 6.69522094726562
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3, 0.0179178044199944, 3.70682525634766, 0.106841154396534, 0.0843495652079582, 0.982082188129425, 0.0, -0.0527511760592461, 29.6287288665771, 321.632446289062, -0.00896804314106703, 0.915650427341461, 292.003723144531, -18.5294399261475, 201.144958496094, 1.0, 10.4074220657349, 0.572636485099792, 219.674407958984, -3.15012526512146, 8.73460578918457, -6.50867319107056, 0.0248664133250713, 11.8847312927246, 0.0, -1.10651671886444, 6.2938289642334, 112.976997375488, 344.967346191406, 0.588961839675903, 70.6544189453125, 30.4042739868164, 21.5937252044678, 3.06812787055969
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H, 0.0888076201081276, 11.60791015625, 0.196526169776917, 0.365126311779022, 0.911192357540131, 6.92214059829712, -0.368389338254929, 169.661758422852, 295.004150390625, -0.040887076407671, 0.634873688220978, 125.342407226562, -171.177963256836, 297.640533447266, 2.0, 78.8360290527344, 0.640547335147858, 468.818481445312, -18.9988288879395, 24.2240352630615, -79.5405654907227, 0.0521321557462215, 43.2228660583496, 0.0, -8.82810878753662, 41.2658767700195, 137.078369140625, 423.400024414062, 0.281295627355576, 138.303405761719, 32.1167221069336, 14.9632768630981, 11.2560834884644
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3, 0.0450691804289818, 8.75709056854248, 0.128179311752319, 0.108076125383377, 0.95493084192276, 2.90080761909485, -0.0996730923652649, 58.691104888916, 484.362243652344, -0.0166454594582319, 0.891923844814301, 425.671142578125, -54.1278038024902, 446.702545166016, 1.0, 31.8724002838135, 0.822575807571411, 500.830352783203, -9.03937244415283, 17.0087947845459, -29.3942852020264, 0.0313206687569618, 26.0481662750244, 1.0, -4.90886116027832, 24.4749698638916, 263.034545898438, 518.578369140625, 0.357797801494598, 242.583312988281, 40.2234115600586, 28.8565883636475, 9.2366828918457
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1, 0.131666898727417, 6.28661823272705, 0.190481677651405, 0.18893475830555, 0.868333101272583, 2.97722482681274, -0.262973189353943, 114.116371154785, 489.882446289062, -0.0338319465517998, 0.811065256595612, 375.766082763672, -158.835494995117, 681.854125976562, 2.0, 68.926155090332, 1.12889969348907, 840.689636230469, -20.434455871582, 18.5652732849121, -95.9364471435547, 0.0307372659444809, 38.9997291564941, 1.0, -12.3423871994019, 79.5266494750977, 295.888427734375, 524.47216796875, 0.237873703241348, 411.839080810547, 56.807788848877, 33.7542114257812, 11.2134027481079
InChI%3D1S%2FC23H22O6%2Fc1-11%282%2916-8-14-15%2828-16%296-5-12-22%2824%2921-13-7-18%2825-3%2919%2826-4%299-17%2813%2927-10-20%2821%2929-23%2812%2914%2Fh5-7%2C9%2C16%2C20-21H%2C1%2C8%2C10H2%2C2-4H3%2Ft16-%2C20%3F%2C21%2B%2Fm1%2Fs1, 0.124931737780571, 3.00514340400696, 0.0764443799853325, 0.254226446151733, 0.875068247318268, 0.15626472234726, -0.583200037479401, 188.229049682617, 552.170104980469, -0.0474519915878773, 0.745773553848267, 363.941070556641, -431.800842285156, 1266.68823242188, 1.0, 139.364624023438, 1.71081805229187, 1698.48901367188, -35.133415222168, 29.22145652771, -319.704986572266, 0.0394671633839607, 64.3548736572266, 0.0, -26.0127506256104, 92.4993515014648, 408.826293945312, 647.899841308594, 0.150961205363274, 937.854919433594, 59.9614448547363, 34.5885543823242, 21.6355419158936
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3, 0.0623508021235466, 11.4270315170288, 0.167834520339966, 0.184662148356438, 0.937649190425873, 3.42324161529541, -0.0921647995710373, 64.8105621337891, 286.157745361328, -0.0214197766035795, 0.815337836742401, 221.347198486328, -32.346923828125, 142.821212768555, 1.0, 22.7464561462402, 0.406934767961502, 175.16813659668, -7.51766300201416, 10.6025552749634, -11.3527460098267, 0.0302094370126724, 18.1202182769775, 0.0, -2.63846158981323, 21.8831558227539, 100.432312011719, 329.085174560547, 0.522183895111084, 50.1257209777832, 22.5147228240967, 13.3452768325806, 3.72116112709045
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3, 0.115690551698208, 8.44452953338623, 0.263350993394852, 0.115690551698208, 0.884309470653534, 6.19871854782104, -0.0603108443319798, 28.0092620849609, 214.095748901367, -0.0303155109286308, 0.884309470653534, 186.086486816406, -14.6015577316284, 111.610626220703, 2.0, 6.78118228912354, 0.461000919342041, 126.212188720703, -7.33953714370728, 12.7517719268799, -3.53511023521423, 0.052670419216156, 20.09130859375, 1.0, -1.77693867683411, 28.0092620849609, 51.8336524963379, 214.095748901367, 0.515679061412811, 27.0214920043945, 11.0543441772461, 8.74565601348877, 3.08726787567139
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3, 0.114031456410885, 12.6613130569458, 0.257470935583115, 0.243363291025162, 0.885968565940857, 5.75843858718872, -0.200173735618591, 106.626480102539, 331.510620117188, -0.0402144603431225, 0.756636738777161, 224.884124755859, -87.7035369873047, 272.677581787109, 1.0, 46.7170143127441, 0.622356772422791, 360.381134033203, -17.6194458007812, 18.7171974182129, -38.4261703491211, 0.0427199564874172, 36.3366432189941, 1.0, -7.71973276138306, 49.9614105224609, 145.247100830078, 388.175689697266, 0.458809375762939, 119.470169067383, 27.3106880187988, 17.4913120269775, 8.20069885253906
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3, 0.0, 2.7082839012146, 0.149769186973572, 0.291527479887009, 1.0, 3.19061279296875, -0.120738692581654, 98.0568923950195, 238.298706054688, -0.0154366930946708, 0.708472549915314, 140.241806030273, -40.6111335754395, 98.6935272216797, 0.0, 32.9819869995117, 0.293420195579529, 139.304656982422, -5.19221830368042, 10.1410484313965, -13.659782409668, 0.0301497839391232, 15.3332672119141, 0.0, -1.74643170833588, 0.0, 80.1531066894531, 336.355590820312, 0.148478701710701, 33.1961212158203, 20.7479305267334, 10.9320697784424, 3.41099858283997
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H, 0.0803456977009773, 10.8164587020874, 0.106447644531727, 0.357708662748337, 0.919654309749603, 4.18063497543335, -0.285851985216141, 154.812194824219, 277.976287841797, -0.0356745719909668, 0.642291307449341, 123.164100646973, -123.713455200195, 222.136306762695, 1.0, 67.0009384155273, 0.513267576694489, 345.849761962891, -15.4395437240601, 18.1791725158691, -53.5417594909668, 0.0420047491788864, 33.6187171936035, 0.0, -6.68205690383911, 34.7726936340332, 120.304946899414, 398.015808105469, 0.311061859130859, 96.1380386352539, 31.4899291992188, 15.3100700378418, 7.86773633956909
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3, 0.143527388572693, 17.8709564208984, 0.191340863704681, 0.310221016407013, 0.856472611427307, 2.97861909866333, -0.242716103792191, 111.49341583252, 247.906509399414, -0.0487645789980888, 0.689778983592987, 136.413101196289, -87.2321548461914, 193.961395263672, 2.0, 40.0707244873047, 0.539681255817413, 281.193542480469, -17.5259857177734, 14.4058504104614, -31.3512287139893, 0.0400830656290054, 31.9318351745605, 0.0, -6.29883813858032, 51.5837326049805, 89.0975799560547, 307.816192626953, 0.380082637071609, 69.7097091674805, 25.0767230987549, 14.9632768630981, 5.17746162414551
InChI%3D1S%2FHN3.Na%2Fc1-3-2%3B%2Fh1H%3B%2Fq-1%3B%2B1, , , , , , , , , , , , , , , 3.0, , , , , , , , , 1.0, , , , , , , 28.233585357666, 0.86641401052475, 
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H, 0.058114655315876, 9.20451259613037, 0.126548081636429, 0.378903210163116, 0.941885352134705, 0.787993729114532, -0.270635217428207, 138.888702392578, 227.66584777832, -0.0341022163629532, 0.621096789836884, 88.7771530151367, -99.2025680541992, 162.612487792969, 0.0, 50.910285949707, 0.443624258041382, 261.815063476562, -12.5003223419189, 14.1658058166504, -36.3631553649902, 0.0386458300054073, 26.6661281585693, 0.0, -4.58205032348633, 21.3021907806396, 83.4519577026367, 345.252349853516, 0.432092308998108, 59.6063499450684, 27.2563438415527, 10.6616563796997, 5.19254064559937
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 18.3215160369873, 15.7584838867188, 
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2, 0.106530971825123, 5.65446281433105, 0.0891024321317673, 0.128108948469162, 0.893469035625458, 2.59597587585449, -0.169964462518692, 62.5482902526855, 425.694641113281, -0.0349374674260616, 0.871891021728516, 363.146362304688, -82.9839477539062, 564.776794433594, 4.0, 30.538761138916, 1.15675365924835, 647.7607421875, -17.0579719543457, 24.294303894043, -40.5163269042969, 0.0497586391866207, 41.3522758483887, 2.0, -8.32843494415283, 52.0129928588867, 207.842391967773, 436.229949951172, 0.248686894774437, 275.748260498047, 38.0030326843262, 28.8769683837891, 11.8615226745605
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 5.0, , , , , , , , , 1.0, , , , , , , 58.901481628418, 23.1405181884766, 
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29, 0.206574484705925, 8.05696868896484, 0.216835856437683, 0.592657923698425, 0.793425500392914, 4.98872756958008, -0.599830389022827, 217.810409545898, 149.704147338867, -0.0934885740280151, 0.407342106103897, -68.1062545776367, -220.446411132812, 151.515914916992, 2.0, 80.0484924316406, 0.412271857261658, 371.962310791016, -34.3584136962891, 18.6134948730469, -81.0172653198242, 0.050646960735321, 52.9719085693359, 2.0, -12.6272172927856, 75.9191284179688, 55.0184555053711, 291.595428466797, 0.340445816516876, 55.6843032836914, 21.9159641265869, 6.30603504180908, 6.84073066711426
InChI%3D1S%2FC6H2Cl2N2O4%2Fc7-3-1-4%288%296%2810%2813%2914%292-5%283%299%2811%2912%2Fh1-2H, 0.0, 10.7161846160889, 0.199147611856461, 0.799005508422852, 1.0, 0.450930505990982, -0.615287303924561, 336.200561523438, 84.5732116699219, -0.095083050429821, 0.200994491577148, -251.627365112305, -258.896789550781, 65.1269912719727, 0.0, 141.464385986328, 0.154779106378555, 324.023773193359, -40.0084533691406, 5.77024507522583, -108.936973571777, 0.0137134147807956, 45.7787017822266, 0.0, -16.834508895874, 0.0, 35.5861892700195, 420.773773193359, 0.166037157177925, 27.4037303924561, 21.6615867614746, 5.53841400146484, 2.42796802520752
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H, 0.229932904243469, 21.4189567565918, 0.231710523366928, 0.313425630331039, 0.770067095756531, 10.4203863143921, -0.20456238090992, 102.472557067871, 224.471206665039, -0.0692870169878006, 0.686574339866638, 121.998657226562, -66.8803939819336, 146.504821777344, 2.0, 33.5027656555176, 0.448104023933411, 213.385223388672, -22.6529579162598, 18.4197273254395, -21.8661289215088, 0.0563391335308552, 41.0726852416992, 0.0, -7.40624380111694, 75.1751327514648, 73.3894653320312, 251.768646240234, 0.455542147159576, 47.8988380432129, 15.7959651947021, 7.74403476715088, 6.02221536636353
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H, 0.0297204051166773, 4.63227415084839, 0.137271896004677, 0.463903874158859, 0.970279574394226, 0.854769229888916, -0.427765190601349, 215.149978637695, 248.631408691406, -0.0445484817028046, 0.536096155643463, 33.4814262390137, -198.389541625977, 229.262710571289, 0.0, 99.7825546264648, 0.49433359503746, 427.652252197266, -20.6607570648193, 16.1148433685303, -92.0093688964844, 0.0347466357052326, 36.7756004333496, 0.0, -9.58207416534424, 13.7837705612183, 115.310615539551, 449.997619628906, 0.336067259311676, 106.327781677246, 30.6271362304688, 13.0108633041382, 7.47376441955566
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H, 0.0332446321845055, 5.3750205039978, 0.103620365262032, 0.363268733024597, 0.966755390167236, 0.293284863233566, -0.289280444383621, 150.928375244141, 264.544677734375, -0.0272672846913338, 0.636731266975403, 113.616310119629, -120.18822479248, 210.663879394531, 0.0, 62.7066688537598, 0.507045805454254, 330.852111816406, -11.3288221359253, 16.758810043335, -49.9349670410156, 0.0403366945683956, 28.0876312255859, 0.0, -4.70682001113892, 13.8122491836548, 109.911186218262, 401.660797119141, 0.38914880156517, 87.5251617431641, 28.5899295806885, 12.8480701446533, 6.96283388137817
InChI%3D1S%2FC18H30O%2Fc1-16%282%2C3%2912-10-13%2817%284%2C5%296%2915%2819%2914%2811-12%2918%287%2C8%299%2Fh10-11%2C19H%2C1-9H3, 0.0211132895201445, 1.66153824329376, 0.204157426953316, 0.104436375200748, 0.978886723518372, 1.38201248645782, -0.11142136156559, 57.854923248291, 496.117980957031, -0.00837054010480642, 0.89556360244751, 438.263061523438, -61.7244186401367, 529.299682617188, 0.0, 32.0500602722168, 0.955461323261261, 591.024108886719, -4.63705253601074, 13.276180267334, -34.1936569213867, 0.0239653959870338, 17.9132328033447, 1.0, -2.56880140304565, 11.6961898803711, 274.8359375, 542.276733398438, 0.337241917848587, 293.217681884766, 52.4857902526855, 32.7962112426758, 7.35464429855347
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3, 0.0, 1.47947788238525, 0.0759071484208107, 0.0569194480776787, 1.0, 1.18553042411804, -0.0197901092469692, 18.0515251159668, 299.090087890625, -0.00363087258301675, 0.943080544471741, 281.03857421875, -6.27626705169678, 103.98950958252, 0.0, 5.72489023208618, 0.327896118164062, 110.265777587891, -1.15150082111359, 7.33628559112549, -1.99046552181244, 0.023132523521781, 8.48778629302979, 0.0, -0.365188807249069, 0.0, 94.8539123535156, 317.141632080078, 0.187427252531052, 32.9794006347656, 19.8951015472412, 15.3048982620239, 2.32664155960083
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3, 0.157643809914589, 1.17516076564789, 0.203545659780502, 0.345206946134567, 0.842356204986572, 0.422481626272202, -0.498615622520447, 181.398239135742, 344.078582763672, -0.0505530685186386, 0.654793083667755, 162.68034362793, -262.010955810547, 496.98583984375, 4.0, 95.3205718994141, 0.945780694484711, 758.996826171875, -26.5644664764404, 15.1494665145874, -137.680679321289, 0.0288299415260553, 41.7139320373535, 0.0, -13.9590110778809, 82.8381729125977, 180.805328369141, 442.638671875, 0.216043516993523, 261.154541015625, 33.6631011962891, 21.0528984069824, 7.96069383621216
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29, 0.185873508453369, 8.05879306793213, 0.268463432788849, 0.28936243057251, 0.814126491546631, 2.21201705932617, -0.327127754688263, 141.579299926758, 347.700866699219, -0.0495177023112774, 0.71063756942749, 206.121566772461, -160.05712890625, 393.080078125, 2.0, 69.2719421386719, 0.80338442325592, 553.13720703125, -24.2280292510986, 19.5909805297852, -78.3127746582031, 0.0400404147803783, 43.8190116882324, 1.0, -11.8542947769165, 90.944221496582, 170.123138427734, 398.3359375, 0.286701619625092, 192.326278686523, 28.3591022491455, 20.8208980560303, 9.58547878265381
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3, 0.0548771061003208, 4.17353248596191, 0.0947123765945435, 0.162423625588417, 0.945122897624969, 0.568908154964447, -0.138196632266045, 63.9767913818359, 329.911682128906, -0.023474907502532, 0.837576389312744, 265.934875488281, -54.4340591430664, 280.702270507812, 0.0, 25.1997203826904, 0.712644100189209, 335.136352539062, -9.24649524688721, 16.1811771392822, -21.4409484863281, 0.0410806089639664, 25.4276714324951, 0.0, -3.64208769798279, 21.61545753479, 129.948394775391, 372.273010253906, 0.409353107213974, 110.565391540527, 25.4455165863037, 16.9504833221436, 6.37357902526855
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3, 0.20292255282402, 4.8392767906189, 0.414494305849075, 0.203148379921913, 0.797077417373657, 2.94597482681274, -0.126600012183189, 56.5811233520508, 221.940032958984, -0.0499794036149979, 0.796851634979248, 165.358917236328, -35.2607803344727, 138.310775756836, 2.0, 15.7590398788452, 0.496589839458466, 173.571563720703, -13.9203214645386, 9.19888877868652, -9.82087421417236, 0.0330276116728783, 23.1192111968994, 0.0, -3.87710428237915, 56.5182266235352, 61.814998626709, 222.0029296875, 0.507239401340485, 38.5224800109863, 13.978343963623, 11.6196556091309, 2.56208515167236
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3, 0.0931057408452034, 17.0755004882812, 0.192768275737762, 0.222629100084305, 0.906894266605377, 5.60345983505249, -0.0964056476950645, 66.9741439819336, 233.858688354492, -0.029958313331008, 0.777370929718018, 166.884536743164, -29.0019836425781, 101.268424987793, 1.0, 20.1480197906494, 0.336626917123795, 130.270416259766, -9.01244354248047, 11.244236946106, -8.7247486114502, 0.0373770259320736, 20.2566814422607, 0.0, -2.71123886108398, 28.0092620849609, 70.3523712158203, 272.823577880859, 0.60963761806488, 30.4648666381836, 16.3275508880615, 8.97244930267334, 3.38263559341431
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H, 0.205879345536232, 19.9033508300781, 0.351063817739487, 0.453882962465286, 0.794120669364929, 13.660834312439, -0.281570911407471, 161.317138671875, 194.098587036133, -0.0662205442786217, 0.546117067337036, 32.7814483642578, -100.074729919434, 120.411033630371, 0.0, 57.3346519470215, 0.338789254426956, 220.485763549805, -23.5358219146729, 18.8861198425293, -35.5681343078613, 0.0531381070613861, 42.4219398498535, 1.0, -8.3650016784668, 73.1727600097656, 68.9856948852539, 282.242980957031, 0.580948829650879, 42.7959747314453, 16.8759651184082, 5.88603496551514, 6.71242380142212
InChI%3D1S%2FC5H8O%2Fc1-4-5%282%2C3%296%2Fh1%2C6H%2C2-3H3, 0.128451034426689, 15.9910106658936, 0.343713581562042, 0.432661116123199, 0.87154895067215, 6.92692375183105, -0.266565471887589, 155.749435424805, 204.230743408203, -0.0607735477387905, 0.567338883876801, 48.4813194274902, -95.9582824707031, 125.827949523926, 1.0, 56.066707611084, 0.349541336297989, 221.786239624023, -21.8772735595703, 14.1289319992065, -34.5430793762207, 0.0392491929233074, 36.0062065124512, 1.0, -7.87538480758667, 46.2398262023926, 73.5190200805664, 313.740356445312, 0.612996160984039, 45.2955703735352, 14.9363441467285, 8.74565601348877, 5.08613538742065
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H, 0.0132572911679745, 1.82078444957733, 0.16748870909214, 0.356703191995621, 0.986742734909058, 2.36761856079102, -0.285185128450394, 151.358459472656, 272.967620849609, -0.0224865488708019, 0.643296837806702, 121.609153747559, -121.011497497559, 218.238342285156, 1.0, 64.225341796875, 0.514317512512207, 339.249816894531, -9.54162883758545, 17.6623592376709, -51.3483352661133, 0.0416244938969612, 27.2039890289307, 1.0, -4.04876232147217, 5.62541437149048, 115.827278137207, 418.70068359375, 0.323671162128448, 92.6042175292969, 29.554723739624, 12.6852769851685, 7.49459981918335
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3, 0.0812227502465248, 14.1480407714844, 0.221564680337906, 0.141976833343506, 0.918777227401733, 3.66629552841187, -0.0757622644305229, 40.0535049438477, 242.059448242188, -0.030004320666194, 0.858023166656494, 202.005950927734, -21.3735160827637, 129.168762207031, 1.0, 11.2996129989624, 0.457861840724945, 150.542282104492, -8.46460723876953, 9.51137256622314, -6.02974605560303, 0.0337147675454617, 17.975980758667, 1.0, -2.38797545433044, 22.9139919281006, 68.2881088256836, 259.198974609375, 0.617441117763519, 36.4401817321777, 18.5683097839355, 13.5516910552979, 2.68328166007996
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 2.0, , , , , , , , , 1.0, , , , , , , 41.6599655151367, 7.38203477859497, 
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 4.0, , , , , , , , , 0.0, , , , , , , 36.143482208252, 30.5745182037354, 
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3, 0.118015229701996, 19.0770397186279, 0.2481559664011, 0.595597684383392, 0.881984770298004, 0.70237535238266, -0.38756400346756, 213.146774291992, 144.723617553711, -0.0841881558299065, 0.404402315616608, -68.4231567382812, -138.697677612305, 94.1737442016602, 1.0, 76.278923034668, 0.263150423765182, 232.871429443359, -30.1284484863281, 7.38040542602539, -49.6357955932617, 0.0206231232732534, 37.5088539123535, 0.0, -10.7820796966553, 42.2341575622559, 51.7922973632812, 315.63623046875, 0.451696962118149, 33.7019958496094, 23.2427577972412, 8.3572416305542, 2.64122867584229
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3, 0.101199060678482, 13.6774921417236, 0.324070870876312, 0.281699031591415, 0.89880096912384, 4.41617250442505, -0.189332395792007, 109.041709899902, 278.044128417969, -0.0327784530818462, 0.718300938606262, 169.002426147461, -73.2878875732422, 186.875900268555, 0.0, 42.2085037231445, 0.482776373624802, 260.163787841797, -12.6880750656128, 11.8122472763062, -28.3687038421631, 0.0305158328264952, 24.5003223419189, 1.0, -4.91137409210205, 39.172721862793, 107.626953125, 347.913116455078, 0.535416007041931, 72.3370132446289, 24.6435165405273, 13.118483543396, 4.57235383987427
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3, 0.202185615897179, 18.5019493103027, 0.255195647478104, 0.335808277130127, 0.79781436920166, 1.67734181880951, -0.210015073418617, 111.595832824707, 220.724243164062, -0.0595204718410969, 0.664191722869873, 109.128410339355, -69.7922286987305, 138.041320800781, 2.0, 37.0855369567871, 0.415386646986008, 207.833541870117, -19.7798480987549, 11.7552452087402, -23.1933574676514, 0.0353732593357563, 31.5350933074951, 0.0, -6.57324075698853, 67.1903381347656, 73.3510971069336, 265.129730224609, 0.470096230506897, 45.8739013671875, 18.8895511627197, 9.93044853210449, 3.90650391578674
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29, 0.168400764465332, 11.9393320083618, 0.226403653621674, 0.524899959564209, 0.831599235534668, 3.95171642303467, -0.508020639419556, 213.44807434082, 193.197174072266, -0.0821286886930466, 0.475100070238113, -20.2508869171143, -206.584182739258, 186.984512329102, 2.0, 86.7976455688477, 0.459822177886963, 393.568695068359, -33.3972396850586, 11.9065046310425, -84.006477355957, 0.0292798317968845, 45.3037452697754, 1.0, -13.580828666687, 68.4793701171875, 78.5627136230469, 338.165863037109, 0.359549582004547, 76.0363616943359, 28.1031360626221, 11.9988632202148, 4.84172344207764
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3, 0.0, 0.0, 0.0720965266227722, 0.0561670735478401, 1.0, 0.771942615509033, -0.0362139083445072, 21.4479808807373, 360.412414550781, -0.00271674850955606, 0.94383293390274, 338.964416503906, -13.8286561965942, 232.377105712891, 1.0, 8.19013404846191, 0.608539402484894, 246.205749511719, -1.03741872310638, 10.3337602615356, -5.28061628341675, 0.0270616170018911, 11.3711786270142, 0.0, -0.396149098873138, 0.0, 137.627227783203, 381.860382080078, 0.465961277484894, 88.7356109619141, 32.7026519775391, 24.9373474121094, 3.94605350494385
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H, 0.145253390073776, 10.1861610412598, 0.221260190010071, 0.827609181404114, 0.854746580123901, 6.26525259017944, -0.813408017158508, 321.491516113281, 66.9666137695312, -0.120421901345253, 0.172390818595886, -254.524887084961, -315.974945068359, 65.817512512207, 0.0, 124.885986328125, 0.16943271458149, 381.792449951172, -46.778865814209, 11.0755338668823, -122.743034362793, 0.0285115260630846, 57.8543968200684, 1.0, -18.1716289520264, 56.424861907959, 26.0137252807617, 332.033264160156, 0.362385421991348, 25.5673484802246, 22.9287929534912, 3.19320702552795, 4.30238103866577
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3, 0.050804290920496, 8.01898860931396, 0.165264591574669, 0.195652052760124, 0.949195683002472, 3.87169480323792, -0.146918401122093, 76.6746597290039, 315.21826171875, -0.0227838195860386, 0.804347932338715, 238.54362487793, -57.576286315918, 236.702682495117, 1.0, 30.0482578277588, 0.603998303413391, 294.278961181641, -8.92881774902344, 15.7565765380859, -22.5637397766113, 0.0402063280344009, 24.6853942871094, 1.0, -3.49914050102234, 19.9098434448242, 123.531814575195, 371.983093261719, 0.402765035629272, 92.7621078491211, 28.7018947601318, 15.7381048202515, 6.17489099502563
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2, 0.322014600038528, 5.58803939819336, 0.141803056001663, 0.19288943707943, 0.677985370159149, 1.74729454517365, -0.285362273454666, 66.7865753173828, 279.456207275391, -0.0748240426182747, 0.807110548019409, 212.669647216797, -98.8046340942383, 413.429931640625, 4.0, 23.1243724822998, 1.19404625892639, 512.234558105469, -25.9072856903076, 21.5869922637939, -34.210391998291, 0.0623464025557041, 47.4942779541016, 3.0, -8.97021102905273, 111.495239257812, 96.7597045898438, 234.74755859375, 0.266599297523499, 143.147125244141, 24.0678958892822, 18.3781051635742, 7.47434091567993
InChI%3D1S%2FC6H12N4%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh1-6H2, 0.133888229727745, 2.64335560798645, 0.0568397380411625, 0.133888229727745, 0.866111755371094, 1.16562044620514, -0.141399160027504, 41.7635459899902, 270.164886474609, -0.035349790006876, 0.866111755371094, 228.401351928711, -44.1064224243164, 285.320739746094, 4.0, 13.0272378921509, 0.914699375629425, 329.427154541016, -11.0266056060791, 16.0820541381836, -13.7580471038818, 0.0515568666160107, 27.1086578369141, 0.0, -3.43951177597046, 41.7635459899902, 84.2721099853516, 270.164886474609, 0.25, 88.9996566772461, 22.9615154266357, 21.0384845733643, 5.01644992828369
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29, 0.181298673152924, 14.0577192306519, 0.248984649777412, 0.451646864414215, 0.818701326847076, 2.70445275306702, -0.396976172924042, 157.518585205078, 191.246353149414, -0.0749723762273788, 0.548353135585785, 33.7277641296387, -138.451370239258, 168.096466064453, 2.0, 54.9369621276855, 0.481976419687271, 306.5478515625, -26.1477375030518, 13.7604379653931, -48.2869834899902, 0.0394547656178474, 39.9081764221191, 1.0, -9.11941432952881, 63.2306213378906, 66.7000198364258, 285.534301757812, 0.398723244667053, 58.6261558532715, 23.4963436126709, 10.4856557846069, 4.79915857315063
InChI%3D1S%2FCH4O%2Fc1-2%2Fh2H%2C1H3, 0.347225487232208, 49.0121269226074, 0.524707078933716, 0.222047105431557, 0.652774512767792, 14.4978876113892, -0.0885850042104721, 49.0121269226074, 171.716384887695, -0.0885850042104721, 0.777952909469604, 122.704254150391, -19.5532360076904, 68.5057144165039, 1.0, 10.8183736801147, 0.31036189198494, 88.058952331543, -19.5532360076904, 12.6464071273804, -4.31595659255981, 0.0572939440608025, 32.1996421813965, 1.0, -4.31595659255981, 76.6425628662109, 37.9026985168457, 144.0859375, 1.0, 15.1211643218994, 5.22917222976685, 4.37282800674438, 2.79142236709595
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%3F%2Fm0%2Fs1, 0.184221342206001, 14.9687948226929, 0.34344345331192, 0.161505430936813, 0.81577867269516, 12.6349296569824, -0.0988151505589485, 52.7257080078125, 273.73828125, -0.032220795750618, 0.838494539260864, 221.012588500977, -32.2595901489258, 167.483474731445, 1.0, 17.2130451202393, 0.513022780418396, 199.743057250977, -10.5189304351807, 15.1994686126709, -10.5315942764282, 0.0465578697621822, 25.7183990478516, 1.0, -3.43405199050903, 60.1416358947754, 89.3656997680664, 266.322357177734, 0.640988647937775, 54.6773223876953, 21.1235160827637, 13.118483543396, 4.9620795249939
InChI%3D1S%2FC6H14O3%2Fc1-2-8-5-6-9-4-3-7%2Fh7H%2C2-6H2%2C1H3, 0.203580543398857, 5.30246114730835, 0.176405280828476, 0.146301761269569, 0.796419441699982, 4.87415552139282, -0.174024537205696, 51.4561462402344, 300.256286621094, -0.0487669296562672, 0.853698253631592, 248.80012512207, -61.2065887451172, 357.151947021484, 3.0, 18.0977649688721, 1.01546585559845, 418.358520507812, -17.1519355773926, 19.0710277557373, -21.5271186828613, 0.0542233549058437, 36.2229614257812, 1.0, -6.03254890441895, 71.601806640625, 105.603866577148, 280.110626220703, 0.330709308385849, 125.614776611328, 22.3011016845703, 19.1368980407715, 6.70751714706421
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3, 0.199199959635735, 5.03853797912598, 0.112550802528858, 0.216166451573372, 0.800800025463104, 1.64944005012512, -0.292692810297012, 103.375556945801, 374.846466064453, -0.0645444244146347, 0.783833563327789, 271.470916748047, -139.972137451172, 507.548065185547, 1.0, 49.436466217041, 1.06132304668427, 647.520202636719, -30.8665637969971, 21.9663791656494, -66.9377593994141, 0.0459334328770638, 52.8329429626465, 0.0, -14.7610702514648, 95.2618026733398, 179.259826660156, 382.960205078125, 0.257154077291489, 242.720657348633, 28.8095169067383, 19.82448387146, 10.5048065185547
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3, 0.0469816625118256, 9.09037399291992, 0.136003583669662, 0.111278027296066, 0.953018367290497, 3.08088636398315, -0.0967219695448875, 56.7143211364746, 452.948944091797, -0.0172539968043566, 0.888722002506256, 396.234619140625, -49.2956352233887, 393.699584960938, 1.0, 28.9052066802979, 0.772470057010651, 442.995239257812, -8.79372882843018, 16.1120643615723, -25.124174118042, 0.0316131561994553, 24.9057922363281, 1.0, -4.48184061050415, 23.9448261260986, 230.851425170898, 485.718444824219, 0.379638344049454, 200.654220581055, 37.129825592041, 26.6701755523682, 8.21172714233398
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2, 0.435289710760117, 31.4404697418213, 0.268515735864639, 0.435289710760117, 0.564710259437561, 5.65778684616089, -0.227610439062119, 124.731048583984, 161.816146850586, -0.113805219531059, 0.564710259437561, 37.0850944519043, -65.2211303710938, 84.6127090454102, 2.0, 35.7413291931152, 0.295283675193787, 149.833831787109, -32.6105651855469, 17.7563152313232, -18.6889305114746, 0.0619664639234543, 50.3668823242188, 0.0, -9.3444652557373, 124.731048583984, 46.3679580688477, 161.816146850586, 0.5, 24.245532989502, 8.81358623504639, 3.50641393661499, 5.08802223205566
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, 0.0805195346474648, 0.30092391371727, 0.315075814723969, 0.283471435308456, 0.919480443000793, 0.416567921638489, -0.335553020238876, 137.299468994141, 347.05078125, -0.0374237410724163, 0.716528534889221, 209.751327514648, -162.525192260742, 410.813659667969, 3.0, 66.5010375976562, 0.848174750804901, 573.3388671875, -18.12619972229, 12.2081623077393, -78.719123840332, 0.025205235928297, 30.3343620300293, 0.0, -8.77942943572998, 38.9996566772461, 168.094146728516, 445.350616455078, 0.251584976911545, 198.97770690918, 38.5850677490234, 35.3209342956543, 5.91302680969238
InChI%3D1S%2FC20H14O4%2Fc21-19%2823-15-9-3-1-4-10-15%2917-13-7-8-14-18%2817%2920%2822%2924-16-11-5-2-6-12-16%2Fh1-14H, 0.146634459495544, 1.79332196712494, 0.168784573674202, 0.407993525266647, 0.853365540504456, 2.19222354888916, -0.722858667373657, 257.246215820312, 373.269256591797, -0.0468282587826252, 0.592006504535675, 116.023017883301, -455.773590087891, 661.336242675781, 2.0, 162.197723388672, 1.04888188838959, 1117.10986328125, -29.5259399414062, 27.4344463348389, -287.372283935547, 0.0435111373662949, 56.9603881835938, 0.0, -18.6165618896484, 92.4552993774414, 235.352035522461, 538.060180664062, 0.15471813082695, 416.982757568359, 47.7431030273438, 21.0528984069824, 17.2978439331055
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3, 0.117618732154369, 1.94931948184967, 0.192425072193146, 0.194077923893929, 0.88238126039505, 0.43570864200592, -0.134770169854164, 69.9282379150391, 290.381866455078, -0.036811500787735, 0.805922091007233, 220.453628540039, -48.5590553283691, 201.64485168457, 2.0, 25.1958503723145, 0.559642493724823, 250.203903198242, -13.2635555267334, 10.2796497344971, -17.49631690979, 0.0285300072282553, 23.5432052612305, 0.0, -4.77899312973022, 42.3792190551758, 104.627517700195, 317.930877685547, 0.444196999073029, 72.6546783447266, 24.2238941192627, 19.3361053466797, 3.70386147499084
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2, 0.0720060244202614, 14.3335371017456, 0.138233885169029, 0.33664134144783, 0.927993953227997, 0.908579349517822, -0.191882759332657, 110.775733947754, 218.285842895508, -0.0351893790066242, 0.663358628749847, 107.510108947754, -63.141242980957, 124.421112060547, 0.0, 36.4520378112793, 0.378108888864517, 187.562347412109, -11.5794725418091, 12.1408348083496, -20.7773571014404, 0.036895327270031, 23.7203063964844, 0.0, -3.81035947799683, 23.6944160461426, 71.8294830322266, 305.367156982422, 0.604933142662048, 40.9422073364258, 20.216344833374, 10.6616563796997, 3.99508213996887
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2, 0.0, 21.8762626647949, 0.192337721586227, 0.659249424934387, 1.0, 0.0, -0.335362941026688, 187.657806396484, 96.9959182739258, -0.111809693276882, 0.340750575065613, -90.6618804931641, -95.4623107910156, 49.3422317504883, 0.0, 53.4174919128418, 0.173341244459152, 144.804534912109, -31.8270454406738, 5.21850538253784, -27.1737022399902, 0.0183328203856945, 37.0455513000488, 0.0, -9.0596866607666, 0.0, 27.6102504730225, 284.653717041016, 0.336679548025131, 14.0454502105713, 15.1539649963379, 6.72603511810303, 1.48546695709229
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3, 0.0306286327540874, 5.37060546875, 0.222293540835381, 0.359223037958145, 0.969371378421783, 4.14552688598633, -0.206148713827133, 124.00870513916, 221.204971313477, -0.0267121251672506, 0.640776932239532, 97.1962661743164, -71.1653594970703, 126.943748474121, 1.0, 42.8095016479492, 0.367725133895874, 198.109115600586, -9.22139072418213, 12.9821529388428, -24.5672550201416, 0.0376061350107193, 22.2035427093506, 1.0, -3.18335032463074, 10.5734224319458, 76.3629837036133, 334.640258789062, 0.50793445110321, 43.8227195739746, 19.4211368560791, 10.4988632202148, 4.48161649703979
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3, 0.043732114136219, 4.19184732437134, 0.200098872184753, 0.469212800264359, 0.956267893314362, 1.58914828300476, -0.51095324754715, 222.099197387695, 251.245101928711, -0.0596429109573364, 0.530787229537964, 29.1459045410156, -241.856826782227, 273.595520019531, 0.0, 105.12939453125, 0.578005254268646, 515.452331542969, -28.231632232666, 10.3285045623779, -114.481552124023, 0.0218202769756317, 38.5601387023926, 1.0, -13.3632831573486, 20.700345993042, 118.925445556641, 452.643951416016, 0.328552484512329, 129.5048828125, 31.8115158081055, 15.6304836273193, 4.88893890380859
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29, 0.303433239459991, 13.9792575836182, 0.317272663116455, 0.274016529321671, 0.696566760540009, 1.48669171333313, -0.223559975624084, 91.0558624267578, 241.244766235352, -0.0723555013537407, 0.725983500480652, 150.188903808594, -74.2891159057617, 196.822692871094, 2.0, 30.2579212188721, 0.592303097248077, 271.11181640625, -24.0437793731689, 10.9304866790771, -24.6863212585449, 0.0328933671116829, 34.9742660522461, 1.0, -7.9897632598877, 100.831062316895, 80.1657867431641, 231.469573974609, 0.406344592571259, 65.4043045043945, 20.1655158996582, 14.0764837265015, 3.63220739364624
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3, 0.148003786802292, 29.740608215332, 0.233971536159515, 0.1918705701828, 0.851996183395386, 8.70461940765381, -0.100444711744785, 66.7139053344727, 280.988739013672, -0.0474070757627487, 0.8081294298172, 214.274826049805, -34.9248924255371, 147.098281860352, 1.0, 23.1965999603271, 0.423057734966278, 182.023178100586, -16.4835662841797, 12.1893520355225, -12.1434764862061, 0.0350568294525146, 28.6729164123535, 0.0, -5.73137903213501, 51.4613075256348, 97.7005157470703, 296.241333007812, 0.577921748161316, 51.1464614868164, 19.3635158538818, 14.0764837265015, 4.2382698059082
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H, 0.127643212676048, 9.91454696655273, 0.223060309886932, 0.631442666053772, 0.872356772422791, 5.3145112991333, -0.617026925086975, 252.406280517578, 147.323257446289, -0.0869556218385696, 0.368557333946228, -105.083023071289, -246.643890380859, 143.959884643555, 0.0, 100.894241333008, 0.36014324426651, 390.603790283203, -34.7587280273438, 14.8676404953003, -98.5908432006836, 0.0371942520141602, 49.6263694763184, 1.0, -13.8940906524658, 51.022762298584, 58.8894538879395, 348.706756591797, 0.364541381597519, 57.5450172424316, 19.4371719360352, 6.88482809066772, 5.94303512573242
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3, 0.150820970535278, 7.37703323364258, 0.335848987102509, 0.433020263910294, 0.849179029464722, 2.47150754928589, -0.377708047628403, 175.664749145508, 230.008529663086, -0.0653445720672607, 0.566979706287384, 54.3437767028809, -153.22607421875, 200.628204345703, 2.0, 71.2624969482422, 0.494556099176407, 353.854278564453, -26.5085487365723, 14.6815156936646, -62.1597213745117, 0.0361904911696911, 41.1900634765625, 0.0, -10.753809928894, 61.1840400695801, 93.3083190917969, 344.4892578125, 0.361276686191559, 81.3895034790039, 22.531551361084, 10.9464492797852, 5.95589876174927
InChI%3D1S%2FC6HBr5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H, 0.126259908080101, 11.1002111434937, 0.259707659482956, 0.851584851741791, 0.873740077018738, 6.84261083602905, -0.713001668453217, 353.459350585938, 61.6012992858887, -0.0981982350349426, 0.148415178060532, -291.858032226562, -295.938934326172, 51.5765762329102, 0.0, 146.707061767578, 0.124262742698193, 347.515502929688, -40.7582206726074, 9.45710182189941, -122.832595825195, 0.0227848682552576, 50.2153244018555, 1.0, -16.9171333312988, 52.4055213928223, 25.5682735443115, 362.655120849609, 0.425978273153305, 21.4074058532715, 27.2787933349609, 7.5432071685791, 3.92527079582214
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3, 0.153145954012871, 3.19859313964844, 0.257784575223923, 0.236124336719513, 0.846854031085968, 0.194567441940308, -0.26414093375206, 88.148323059082, 285.164825439453, -0.0495878309011459, 0.763875663280487, 197.016494750977, -98.6072769165039, 319.000152587891, 3.0, 32.906925201416, 0.854510903358459, 417.607421875, -18.5117893218994, 12.1243000030518, -36.811393737793, 0.0324775576591492, 30.6360874176025, 0.0, -6.91069412231445, 57.1713981628418, 106.455772399902, 316.141754150391, 0.335267573595047, 119.086944580078, 27.5811023712158, 20.094898223877, 4.52616024017334
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3, 0.0963562801480293, 3.24581933021545, 0.155457153916359, 0.436658531427383, 0.903643727302551, 0.0880005210638046, -0.747288346290588, 310.626495361328, 400.745147705078, -0.0550441257655621, 0.563341498374939, 90.11865234375, -531.599731445312, 685.826965332031, 2.0, 220.970886230469, 0.964090883731842, 1217.42663574219, -39.1568298339844, 23.1567974090576, -378.165008544922, 0.032552320510149, 62.3136291503906, 0.0, -27.8550586700439, 68.5451278686523, 285.078735351562, 642.826538085938, 0.181485533714294, 487.877868652344, 57.0618591308594, 27.494140625, 16.4730892181396
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3, 0.125598162412643, 26.9088439941406, 0.248535916209221, 0.275423139333725, 0.874401807785034, 1.11770510673523, -0.143601834774017, 102.731986999512, 270.264953613281, -0.0402597337961197, 0.724576890468597, 167.532974243164, -53.5630493164062, 140.912445068359, 1.0, 38.318717956543, 0.377784430980682, 194.475494384766, -15.0167579650879, 7.76034784317017, -19.978853225708, 0.0208053924143314, 22.7771053314209, 0.0, -5.60120487213135, 46.8477325439453, 100.808006286621, 326.149230957031, 0.574389457702637, 52.5599136352539, 22.4571018218994, 16.2628974914551, 2.89458608627319
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, 0.216203510761261, 17.3179550170898, 0.395839780569077, 0.715337574481964, 0.783796489238739, 0.0, -0.523527264595032, 208.686630249023, 83.0450592041016, -0.112315945327282, 0.284662455320358, -125.641571044922, -152.7294921875, 60.7773971557617, 1.0, 60.880500793457, 0.20833320915699, 213.506896972656, -32.7661170959473, 10.1004219055176, -44.5560340881348, 0.0346223004162312, 42.8665428161621, 1.0, -9.55891513824463, 63.073413848877, 24.2268733978271, 228.658264160156, 0.532485544681549, 17.73069190979, 12.8623790740967, 4.53962087631226, 2.946613073349
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H, 0.184967428445816, 16.4470691680908, 0.291127324104309, 0.379833966493607, 0.815032541751862, 8.9713830947876, -0.284181237220764, 133.517959594727, 217.998687744141, -0.049516424536705, 0.620166063308716, 84.4807205200195, -99.8944320678711, 163.100555419922, 0.0, 46.9337844848633, 0.463991016149521, 262.994995117188, -17.4058456420898, 18.4340705871582, -35.1145553588867, 0.0524415299296379, 35.839916229248, 1.0, -6.11844444274902, 65.0191268920898, 76.6301651000977, 286.497497558594, 0.480864614248276, 57.3325614929199, 23.7363433837891, 8.74565601348877, 6.47988271713257
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, 0.182808071374893, 11.3277463912964, 0.230691328644753, 0.368442952632904, 0.817191958427429, 0.565884649753571, -0.452451288700104, 165.479049682617, 283.651672363281, -0.0559189952909946, 0.631557047367096, 118.172630310059, -203.20979309082, 348.326843261719, 2.0, 74.3217315673828, 0.775557816028595, 551.53662109375, -25.1149406433105, 18.8188247680664, -91.2677612304688, 0.0419005490839481, 43.933765411377, 1.0, -11.2798919677734, 82.1047210693359, 127.396690368652, 367.026031494141, 0.264996498823166, 156.444290161133, 31.1587238311768, 15.2612771987915, 8.45211315155029
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H, 0.101553805172443, 24.358247756958, 0.30280938744545, 0.272028148174286, 0.898446202278137, 7.32844734191895, -0.109540238976479, 83.1532745361328, 222.525680541992, -0.0355568118393421, 0.727971851825714, 139.372406005859, -33.4841461181641, 89.6066055297852, 1.0, 25.4182071685791, 0.293139576911926, 123.090751647949, -10.868968963623, 9.89223766326904, -10.2353992462158, 0.032361526042223, 20.7612075805664, 1.0, -3.3224151134491, 31.0428619384766, 68.0214233398438, 274.636108398438, 0.784664988517761, 27.3908538818359, 14.1411371231079, 10.4988632202148, 3.02384901046753
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3, 0.00973350182175636, 1.62309896945953, 0.0937117338180542, 0.214826315641403, 0.990266501903534, 1.96944069862366, -0.142290219664574, 78.0046997070312, 285.101165771484, -0.0131022557616234, 0.785173654556274, 207.096466064453, -51.6664123535156, 188.836761474609, 1.0, 28.3239631652832, 0.520059764385223, 240.503173828125, -4.75750589370728, 14.1569547653198, -18.7603778839111, 0.0389885045588017, 18.9144611358643, 0.0, -1.72747826576233, 3.53429174423218, 103.521903991699, 359.571563720703, 0.459243059158325, 68.5677337646484, 25.6083087921143, 16.1916904449463, 5.14047336578369
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3, 0.0385726727545261, 6.41509819030762, 0.128780692815781, 0.158394917845726, 0.961427330970764, 3.06825733184814, -0.152637809514999, 83.934814453125, 445.973693847656, -0.0177241489291191, 0.841605067253113, 362.038879394531, -80.8840713500977, 429.764068603516, 1.0, 44.4777717590332, 0.811015605926514, 510.648132324219, -9.39217758178711, 19.4468898773193, -42.861156463623, 0.036698579788208, 28.8390674591064, 1.0, -4.97699451446533, 20.4399871826172, 236.325241088867, 509.468505859375, 0.313850402832031, 227.735626220703, 41.0762405395508, 24.4837608337402, 10.3050727844238
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3, 0.16876545548439, 19.7798004150391, 0.35086378455162, 0.383226960897446, 0.831234574317932, 5.61956167221069, -0.229569718241692, 105.177085876465, 169.274078369141, -0.0863654762506485, 0.616773068904877, 64.0970001220703, -63.0056762695312, 101.40258026123, 1.0, 28.8659744262695, 0.369474053382874, 164.408264160156, -23.7031059265137, 9.7780933380127, -17.2919807434082, 0.0356278084218502, 33.481201171875, 1.0, -6.50534534454346, 46.3178749084473, 46.4574699401855, 228.13330078125, 0.652766108512878, 27.830057144165, 12.9295511245728, 8.07244873046875, 2.68360924720764
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3, 0.0537965334951878, 9.06189441680908, 0.190973043441772, 0.368847280740738, 0.946203470230103, 4.60071420669556, -0.239804461598396, 134.287338256836, 229.785675048828, -0.044957771897316, 0.63115268945694, 95.4983291625977, -87.3063354492188, 149.394165039062, 1.0, 48.8903999328613, 0.410341203212738, 236.700485229492, -16.3679122924805, 15.315281867981, -31.7858810424805, 0.0420665107667446, 31.6831932067871, 1.0, -5.95911502838135, 19.5858669281006, 83.6587677001953, 344.487152099609, 0.462675213813782, 54.390380859375, 20.9343433380127, 8.50565624237061, 5.5758810043335
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3, 0.0653703063726425, 2.94605684280396, 0.166304036974907, 0.239126160740852, 0.934629678726196, 0.402712911367416, -0.155357867479324, 80.5878067016602, 256.421752929688, -0.0224989335983992, 0.760873854160309, 175.833953857422, -52.3570899963379, 166.594650268555, 2.0, 27.158863067627, 0.494332104921341, 218.951736450195, -7.58235645294189, 13.3605480194092, -17.6448402404785, 0.0396444164216518, 20.9429054260254, 0.0, -2.55532670021057, 22.0304183959961, 86.4165878295898, 314.979156494141, 0.40827602148056, 56.1439933776855, 21.1879291534424, 14.2320699691772, 4.50263261795044
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3, 0.0, 14.0350894927979, 0.0853804126381874, 0.243006557226181, 1.0, 1.93223178386688, -0.11002042144537, 93.7835083007812, 292.146453857422, -0.0286192614585161, 0.756993472576141, 198.362945556641, -42.4601783752441, 132.268356323242, 0.0, 36.1938667297363, 0.342726290225983, 174.728530883789, -11.0450305938721, 8.91756534576416, -16.3866539001465, 0.0231066942214966, 19.9625968933105, 0.0, -4.26260852813721, 0.0, 112.748069763184, 385.929962158203, 0.355240732431412, 51.0463180541992, 25.6951026916504, 19.8648986816406, 3.4415557384491
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29, 0.234092593193054, 11.9515466690063, 0.305621832609177, 0.390683084726334, 0.765907406806946, 2.65274477005005, -0.388033151626587, 147.995513916016, 230.816680908203, -0.0624924153089523, 0.609316885471344, 82.8211517333984, -146.99169921875, 229.251083374023, 2.0, 56.0625076293945, 0.605184018611908, 376.242767333984, -23.6728897094727, 15.4450855255127, -55.6822471618652, 0.040772408246994, 39.1179733276367, 1.0, -8.96757888793945, 88.677131652832, 87.4361724853516, 290.135070800781, 0.326332598924637, 86.8431091308594, 22.1719303131104, 16.448070526123, 5.8507866859436
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3, 0.129177957773209, 1.17485475540161, 0.179609343409538, 0.244942262768745, 0.870822012424469, 1.01672494411469, -0.399865597486496, 164.157318115234, 506.030456542969, -0.0370369292795658, 0.755057752132416, 341.873138427734, -267.985015869141, 826.089233398438, 4.0, 110.016227722168, 1.23262357711792, 1094.07421875, -24.8216972351074, 21.9365310668945, -179.600296020508, 0.0327319167554379, 46.758228302002, 0.0, -16.6351985931396, 86.5734939575195, 339.135437011719, 583.614318847656, 0.19098873436451, 553.634887695312, 46.0374450683594, 29.7985534667969, 14.7015953063965
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3, 0.13116879761219, 17.866340637207, 0.272993803024292, 0.378365516662598, 0.868831217288971, 2.11198043823242, -0.174557268619537, 115.430358886719, 189.645965576172, -0.0383403562009335, 0.621634483337402, 74.2156066894531, -53.2532920837402, 87.4923400878906, 0.0, 35.2150726318359, 0.28678834438324, 140.745635986328, -11.6967353820801, 9.74073791503906, -16.2463188171387, 0.0319288559257984, 21.4374732971191, 0.0, -3.5683970451355, 40.0164947509766, 57.8564987182617, 265.059844970703, 0.446474432945251, 26.6918411254883, 17.5445518493652, 8.85544872283936, 2.97166872024536
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3, 0.0752518102526665, 13.6380615234375, 0.214601278305054, 0.113920666277409, 0.924748182296753, 4.71418762207031, -0.0627532601356506, 34.4656257629395, 268.074981689453, -0.0267832633107901, 0.88607931137085, 233.609359741211, -18.9854106903076, 147.669250488281, 1.0, 10.4272518157959, 0.488097310066223, 166.654663085938, -8.10302543640137, 11.1699209213257, -5.74385738372803, 0.0369204021990299, 19.2729454040527, 1.0, -2.45149421691895, 22.7667293548584, 81.1035690307617, 279.773864746094, 0.59903472661972, 44.6759452819824, 18.5683097839355, 13.5516910552979, 3.37935471534729
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H, 0.0, 24.0582160949707, 0.187653392553329, 0.517063617706299, 1.0, 0.956034243106842, -0.200049743056297, 146.287673950195, 136.632385253906, -0.046870943158865, 0.482936352491379, -9.65529251098633, -56.5980834960938, 52.862491607666, 0.0, 41.3877143859863, 0.186846047639847, 109.460578918457, -13.2607297897339, 8.62516593933105, -16.0127334594727, 0.0304862316697836, 21.8858966827393, 0.0, -3.75172638893127, 0.0, 38.6560401916504, 282.920043945312, 0.337058454751968, 14.9558591842651, 16.0739650726318, 5.88603496551514, 2.44023251533508
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3, 0.0965575724840164, 15.1129875183105, 0.204858437180519, 0.583829283714294, 0.903442442417145, 1.42379724979401, -0.454768270254135, 242.107116699219, 172.581069946289, -0.0804917439818382, 0.416170686483383, -69.5260467529297, -188.587020874023, 134.430374145508, 1.0, 100.398963928223, 0.32417219877243, 323.017395019531, -33.3789749145508, 10.3208103179932, -78.2048110961914, 0.0248881224542856, 43.6997871398926, 0.0, -13.8418664932251, 40.0412826538086, 71.5673294067383, 374.646911621094, 0.377435147762299, 55.7466888427734, 23.7667579650879, 9.19324207305908, 4.27991819381714
InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H, 0.108600258827209, 1.56211233139038, 0.278312683105469, 0.362587124109268, 0.891399741172791, 3.42409706115723, -0.610729992389679, 221.639785766602, 389.633361816406, -0.0348702035844326, 0.637412846088409, 167.993591308594, -373.322845458984, 656.285766601562, 1.0, 135.482452392578, 1.07363748550415, 1029.60864257812, -21.3152198791504, 30.0530223846436, -228.202224731445, 0.0491646379232407, 51.3682441711426, 0.0, -13.0294218063354, 66.3844223022461, 238.172424316406, 544.888732910156, 0.145495057106018, 401.169860839844, 48.5198936462402, 30.5841045379639, 18.37060546875
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29, 0.03201524913311, 4.19794321060181, 0.17585751414299, 0.604064404964447, 0.967984735965729, 2.54038429260254, -0.446177691221237, 219.505081176758, 143.875198364258, -0.0710154101252556, 0.395935624837875, -75.6298828125, -162.13215637207, 106.269966125488, 1.0, 79.7638092041016, 0.292448371648788, 268.402130126953, -25.8055973052979, 10.9633226394653, -58.9156303405762, 0.0301703847944736, 36.7689208984375, 1.0, -9.37724494934082, 11.6337099075317, 52.2814064025879, 351.746551513672, 0.360843002796173, 38.6164054870605, 25.4007587432861, 12.1992416381836, 3.98385500907898
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3, 0.201173171401024, 52.5957794189453, 0.36570930480957, 0.292587369680405, 0.798826813697815, 22.7031021118164, -0.0919086039066315, 91.4972152709961, 221.22038269043, -0.0575403496623039, 0.707412660121918, 129.723175048828, -28.7414379119873, 69.4905548095703, 1.0, 28.6127910614014, 0.22221502661705, 98.2319869995117, -17.9938793182373, 12.0885801315308, -8.98795413970947, 0.0386565402150154, 30.0824604034424, 0.0, -5.62700271606445, 62.9103927612305, 69.1795043945312, 249.807205200195, 0.836042761802673, 21.7309188842773, 9.71396541595459, 6.12603521347046, 3.78031182289124
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3, 0.0580326020717621, 12.2995042800903, 0.209037065505981, 0.144644305109978, 0.941967368125916, 0.552210450172424, -0.0917805805802345, 65.0200729370117, 384.496917724609, -0.0228572133928537, 0.855355679988861, 319.476837158203, -41.2569313049316, 243.97331237793, 1.0, 29.2276248931885, 0.542745471000671, 285.230255126953, -10.2747049331665, 10.4076805114746, -18.545690536499, 0.023153031244874, 20.6823863983154, 0.0, -4.61865472793579, 26.0866394042969, 172.837890625, 423.430328369141, 0.47148671746254, 109.670143127441, 28.6442737579346, 20.6357269287109, 4.6784291267395
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2, 0.0543831065297127, 6.70401239395142, 0.166753813624382, 0.61117559671402, 0.945616900920868, 0.844313383102417, -0.535814106464386, 219.781539916992, 139.823028564453, -0.0802159756422043, 0.38882440328598, -79.9585189819336, -192.681198120117, 122.58203125, 1.0, 79.0344467163086, 0.340880066156387, 315.263244628906, -28.8460311889648, 11.8085861206055, -69.2890396118164, 0.0328376963734627, 40.6546173095703, 1.0, -10.3731641769409, 19.5564136505127, 50.2809982299805, 340.048156738281, 0.342803776264191, 44.0810585021973, 20.4019641876221, 7.31803512573242, 4.24642133712769
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3, 0.257730960845947, 33.9152984619141, 0.388215303421021, 0.168366402387619, 0.742269039154053, 17.0044727325439, -0.0909612253308296, 58.8831253051758, 290.848907470703, -0.0545652508735657, 0.831633567810059, 231.965789794922, -31.8120536804199, 157.133331298828, 1.0, 20.5933151245117, 0.449296355247498, 188.945373535156, -19.083215713501, 17.4269962310791, -11.1256942749023, 0.0498295687139034, 36.5102119445801, 1.0, -6.67401218414307, 90.1367721557617, 101.719177246094, 259.595275878906, 0.731956720352173, 54.9545593261719, 14.5099296569824, 10.9320697784424, 6.0947790145874
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, 0.377839386463165, 11.872386932373, 0.204937219619751, 0.371175587177277, 0.622160613536835, 4.2842812538147, -0.39685183763504, 130.386184692383, 220.892807006836, -0.0878642499446869, 0.628824412822723, 90.5066146850586, -139.405715942383, 236.173156738281, 2.0, 45.801929473877, 0.67232358455658, 375.578887939453, -30.8648643493652, 18.6135540008545, -48.9702987670898, 0.0529879480600357, 49.4784202575684, 2.0, -10.8421792984009, 132.727035522461, 77.5950012207031, 218.551956176758, 0.337012231349945, 82.9626693725586, 22.7851371765137, 11.158863067627, 6.53855037689209
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 16.6963443756104, 10.6616563796997, 
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3, 0.145616754889488, 2.56230211257935, 0.115472048521042, 0.210933685302734, 0.854383230209351, 0.631870567798615, -0.29626676440239, 94.5522537231445, 353.703582763672, -0.0474937967956066, 0.789066314697266, 259.151306152344, -132.803298950195, 496.794097900391, 1.0, 42.3835983276367, 1.10828256607056, 629.597412109375, -21.2893695831299, 18.4289741516113, -59.5298500061035, 0.0411126278340816, 39.7183456420898, 0.0, -9.54308414459229, 65.2735595703125, 158.549682617188, 382.982269287109, 0.246498793363571, 222.690841674805, 31.9031028747559, 22.0108985900879, 8.26089477539062
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3, 0.27132174372673, 11.3994359970093, 0.261761009693146, 0.27168208360672, 0.728678226470947, 1.12778830528259, -0.296243876218796, 101.506278991699, 272.115264892578, -0.0668034106492996, 0.72831791639328, 170.608978271484, -110.683090209961, 296.716217041016, 3.0, 37.924934387207, 0.794162452220917, 407.399291992188, -24.9591941833496, 18.5946235656738, -41.353588104248, 0.0497686080634594, 43.5538177490234, 1.0, -9.32529258728027, 101.371650695801, 101.668128967285, 272.249908447266, 0.358029544353485, 110.859565734863, 19.6339302062988, 13.8060703277588, 6.94735240936279
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29, 0.208443015813828, 8.59510231018066, 0.221418976783752, 0.303436696529388, 0.79155695438385, 2.88281798362732, -0.381811320781708, 134.674987792969, 309.157257080078, -0.0679007023572922, 0.696563303470612, 174.482269287109, -169.460174560547, 389.009460449219, 3.0, 59.7731018066406, 0.876478612422943, 558.469665527344, -30.1365222930908, 18.947696685791, -75.2118911743164, 0.0426911227405071, 49.0842170715332, 1.0, -13.3755598068237, 92.5137329101562, 137.213958740234, 351.318511962891, 0.258839070796967, 172.654937744141, 31.3926887512207, 21.1473121643066, 8.4095983505249
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3, 0.121145449578762, 24.0365447998047, 0.223621174693108, 0.173247799277306, 0.87885457277298, 0.92126852273941, -0.100385472178459, 66.5073318481445, 317.378234863281, -0.0379583984613419, 0.826752185821533, 250.870895385742, -38.5365333557129, 183.899368286133, 1.0, 25.5312023162842, 0.479047387838364, 222.435913085938, -14.571681022644, 9.08875465393066, -14.7936182022095, 0.0236756876111031, 23.6604347229004, 0.0, -5.59385776519775, 46.5059852600098, 121.8369140625, 337.379547119141, 0.516848385334015, 70.5963134765625, 25.550687789917, 18.449312210083, 3.48904156684875
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3, 0.0, 22.6965656280518, 0.0887477323412895, 0.220888331532478, 1.0, 1.80621910095215, -0.113532342016697, 91.9982986450195, 324.494049072266, -0.029583889991045, 0.779111683368683, 232.495758056641, -47.2853546142578, 166.78369140625, 0.0, 38.3165893554688, 0.400448381900787, 214.069046020508, -12.3214645385742, 9.15710067749023, -19.6939888000488, 0.0219862386584282, 21.4785652160645, 0.0, -5.13179588317871, 0.0, 135.149291992188, 416.492370605469, 0.278719544410706, 69.4641342163086, 28.4654808044434, 19.8745193481445, 3.81386232376099
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H, 0.129586800932884, 4.24045181274414, 0.1481723934412, 0.37383246421814, 0.870413184165955, 6.8639178276062, -0.377700924873352, 175.977996826172, 294.762298583984, -0.050680123269558, 0.62616753578186, 118.784286499023, -177.799041748047, 297.812530517578, 1.0, 82.8399353027344, 0.632647216320038, 475.611572265625, -23.8571758270264, 23.6158790588379, -83.6971740722656, 0.0501675345003605, 47.4730567932129, 0.0, -11.2305335998535, 61.0017280578613, 138.756484985352, 409.738555908203, 0.307006597518921, 140.192352294922, 31.1519298553467, 13.8060703277588, 11.1169462203979
InChI%3D1S%2FC4H11NO2%2Fc6-3-1-5-2-4-7%2Fh5-7H%2C1-4H2, 0.369469791650772, 13.735200881958, 0.190582737326622, 0.176191166043282, 0.630530178546906, 5.70014095306396, -0.193942934274673, 66.1050415039062, 309.084259033203, -0.0692663490772247, 0.82380884885788, 242.979217529297, -72.7653121948242, 340.225372314453, 3.0, 24.8019027709961, 0.906809866428375, 412.990661621094, -25.9879932403564, 28.4703769683838, -27.3007659912109, 0.0758827030658722, 54.4583702087402, 3.0, -9.75041675567627, 138.621109008789, 115.965103149414, 236.568176269531, 0.358316868543625, 127.648910522461, 17.0787239074707, 12.6852769851685, 10.6817808151245
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H, 0.139291644096375, 9.47982120513916, 0.249726191163063, 0.372370004653931, 0.860708355903625, 8.82255458831787, -0.324784398078918, 155.88444519043, 262.743377685547, -0.0375254675745964, 0.627629995346069, 106.858924865723, -135.963775634766, 229.167068481445, 0.0, 65.257568359375, 0.547424376010895, 365.130859375, -15.7092046737671, 21.9755516052246, -56.9182205200195, 0.0524942465126514, 37.684757232666, 1.0, -6.57630968093872, 58.3113555908203, 109.991683959961, 360.316467285156, 0.412481009960175, 95.9357147216797, 28.5899295806885, 10.9320697784424, 9.19957733154297
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3, 0.317452937364578, 2.38486838340759, 0.186783105134964, 0.345924139022827, 0.682547032833099, 1.67998588085175, -0.545431554317474, 153.604278564453, 290.436096191406, -0.0811247527599335, 0.654075860977173, 136.831802368164, -242.193618774414, 457.941436767578, 5.0, 68.2064971923828, 1.0313059091568, 700.135070800781, -36.0226669311523, 22.1586952209473, -107.543739318848, 0.049902431666851, 58.1813583374023, 1.0, -15.9955177307129, 140.9619140625, 128.965347290039, 303.078430175781, 0.199860855937004, 203.344482421875, 29.2427234649658, 17.1132774353027, 9.83935451507568
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3, 0.0250598378479481, 4.45206451416016, 0.173523664474487, 0.243756294250488, 0.974940180778503, 2.61799263954163, -0.171712383627892, 97.690673828125, 303.081237792969, -0.0200117360800505, 0.756243705749512, 205.390548706055, -68.817497253418, 213.503402709961, 1.0, 39.1516761779785, 0.532730519771576, 282.320892333984, -8.02014064788818, 14.7450723648071, -27.5801181793213, 0.0367916822433472, 22.7652130126953, 1.0, -3.21424722671509, 10.0432786941528, 121.466438293457, 390.728607177734, 0.443287938833237, 85.5661697387695, 25.6083087921143, 14.8716907501221, 5.90941095352173
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2, 0.0, 31.9789848327637, 0.139952003955841, 0.400233715772629, 1.0, 1.55365943908691, -0.144772633910179, 180.566009521484, 270.585418701172, -0.0574321113526821, 0.599766254425049, 90.0193939208984, -65.3143844604492, 97.876220703125, 0.0, 81.4626159667969, 0.216947600245476, 163.19059753418, -25.9105777740479, 12.2042169570923, -29.4666767120361, 0.0270512662827969, 38.1147956848145, 0.0, -11.6895942687988, 0.0, 122.074989318848, 451.151428222656, 0.479308158159256, 44.1569938659668, 13.64075756073, 7.39924192428589, 5.50594997406006
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3, 0.0922674164175987, 12.6093120574951, 0.207315981388092, 0.278116106987, 0.907732605934143, 2.05464196205139, -0.281428217887878, 127.38981628418, 330.655609130859, -0.0385126210749149, 0.721883893013, 203.26579284668, -128.90690612793, 334.593383789062, 2.0, 58.3503227233887, 0.730480849742889, 463.500305175781, -17.6405296325684, 15.3907480239868, -59.0452156066895, 0.0336009189486504, 33.0312767028809, 1.0, -8.08016395568848, 42.2626686096191, 151.455291748047, 415.782745361328, 0.389753848314285, 153.258972167969, 32.5974807739258, 20.5645198822021, 7.04966163635254
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3, 0.108660630881786, 2.08023715019226, 0.378768533468246, 0.189900875091553, 0.891339361667633, 1.00058782100677, -0.129762008786201, 64.6904907226562, 275.963500976562, -0.0306230317801237, 0.810099124908447, 211.272994995117, -44.2039451599121, 188.56982421875, 2.0, 22.037073135376, 0.553552389144897, 232.773773193359, -10.4318580627441, 8.35140132904053, -15.0582494735718, 0.0245157908648252, 18.7832584381104, 0.0, -3.55365371704102, 37.0156745910645, 94.008056640625, 303.638305664062, 0.453695327043533, 64.237060546875, 20.1655158996582, 15.9924840927124, 2.84493803977966
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3, 0.0700487643480301, 13.9959621429443, 0.175294801592827, 0.152121245861053, 0.929951250553131, 0.589868009090424, -0.112444154918194, 75.0192794799805, 418.135223388672, -0.0228774100542068, 0.847878754138947, 343.115936279297, -55.4523429870605, 309.074920654297, 1.0, 36.99609375, 0.626730382442474, 364.527252197266, -11.2820978164673, 11.7751016616821, -27.3465709686279, 0.0238771047443151, 23.0571994781494, 0.0, -5.56381702423096, 34.544864654541, 206.205261230469, 458.609619140625, 0.405153214931488, 152.421676635742, 34.8314476013184, 25.0085544586182, 5.80694437026978
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, 0.0, 18.5156059265137, 0.218197420239449, 0.626465737819672, 1.0, 1.1116464138031, -0.279192894697189, 191.632080078125, 114.26188659668, -0.064029760658741, 0.373534291982651, -77.3701934814453, -85.4034194946289, 50.9223518371582, 0.0, 58.6190948486328, 0.166470602154732, 136.325775146484, -19.5863170623779, 7.50611209869385, -26.1243915557861, 0.0245382823050022, 27.0924301147461, 0.0, -5.99133634567261, 0.0, 34.9520225524902, 305.893951416016, 0.286732971668243, 15.5768394470215, 17.5871715545654, 5.21282815933228, 2.29607439041138
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H, 0.104365542531013, 3.30100440979004, 0.146500036120415, 0.347729116678238, 0.895634472370148, 2.9716625213623, -0.398942112922668, 160.643646240234, 301.335632324219, -0.0450740121304989, 0.652270913124084, 140.692001342773, -184.302993774414, 345.715881347656, 1.0, 74.2140350341797, 0.748336315155029, 530.018859863281, -20.8232593536377, 20.0551433563232, -85.1441650390625, 0.04341134801507, 40.8784027099609, 0.0, -9.61991500854492, 48.2147178649902, 139.210830688477, 413.764587402344, 0.293444722890854, 159.713577270508, 36.0055160522461, 15.9924840927124, 9.265061378479
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3, 0.0404572412371635, 6.87195920944214, 0.213993474841118, 0.266429871320724, 0.959542751312256, 4.58248710632324, -0.159267380833626, 94.0696563720703, 259.005065917969, -0.0243555251508951, 0.733570098876953, 164.935409545898, -56.233283996582, 154.828948974609, 1.0, 33.2136192321777, 0.438516080379486, 211.062240600586, -8.59932041168213, 13.1743307113647, -19.8545513153076, 0.0373131521046162, 21.7736511230469, 1.0, -3.03620290756226, 14.2844295501709, 91.4481430053711, 338.790313720703, 0.481080412864685, 54.666187286377, 24.2747230529785, 12.6852769851685, 4.65152311325073
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H, 0.0, 1.28131449222565, 0.0952422767877579, 0.456351846456528, 1.0, 1.95314657688141, -0.301274210214615, 206.289642333984, 245.751113891602, -0.0254761278629303, 0.54364812374115, 39.4614791870117, -136.188217163086, 162.239883422852, 0.0, 93.2513275146484, 0.358905434608459, 298.428100585938, -11.5162477493286, 15.0469980239868, -61.5626258850098, 0.0332868173718452, 26.5632457733154, 0.0, -5.20581340789795, 0.0, 111.08952331543, 452.040771484375, 0.0934474021196365, 73.3390350341797, 33.5879287719727, 13.2120704650879, 6.80185604095459
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H, 0.159957125782967, 12.8449354171753, 0.236620470881462, 0.641605913639069, 0.840042889118195, 5.88361120223999, -0.590809404850006, 232.246032714844, 129.730102539062, -0.0953153893351555, 0.358394086360931, -102.515930175781, -213.858901977539, 119.459259033203, 0.0, 84.0675201416016, 0.33001971244812, 333.318176269531, -34.501895904541, 13.0469284057617, -77.4118194580078, 0.0360436141490936, 47.5488243103027, 1.0, -12.488862991333, 57.9006652832031, 46.9592018127441, 304.075469970703, 0.38882240653038, 43.2414016723633, 19.4371719360352, 6.88482809066772, 4.7226767539978
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3, 0.140490278601646, 32.2295265197754, 0.317445576190948, 0.242504611611366, 0.859509706497192, 0.838591754436493, -0.100912295281887, 77.3750839233398, 241.691360473633, -0.0479980409145355, 0.757495403289795, 164.316268920898, -32.1977272033691, 100.573883056641, 1.0, 24.6877937316895, 0.315212965011597, 132.771606445312, -15.3145637512207, 6.65292739868164, -10.27321434021, 0.0208512283861637, 21.9674911499023, 0.0, -4.88636350631714, 44.8257331848145, 77.115608215332, 274.24072265625, 0.718996107578278, 32.0897521972656, 16.2699298858643, 11.8900699615479, 2.12272596359253
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H, 0.193556740880013, 14.9076738357544, 0.316354215145111, 0.636529922485352, 0.806443274021149, 11.8063068389893, -0.438382059335709, 216.947479248047, 123.880920410156, -0.088690310716629, 0.363470077514648, -93.0665588378906, -149.413055419922, 85.3175430297852, 0.0, 73.9418563842773, 0.250324070453644, 234.730606079102, -30.2281761169434, 14.4284200668335, -50.9242095947266, 0.0423333868384361, 44.6565971374512, 1.0, -10.3026208877563, 65.9696350097656, 42.2221336364746, 274.858764648438, 0.520342409610748, 29.0786418914795, 18.3891716003418, 5.21282815933228, 4.91761541366577
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3, 0.187059909105301, 15.0057258605957, 0.191861912608147, 0.404837906360626, 0.812940120697021, 0.718022048473358, -0.358358979225159, 165.796524047852, 243.741516113281, -0.0646111667156219, 0.595162093639374, 77.9449920654297, -146.761642456055, 215.757858276367, 2.0, 67.8999786376953, 0.526832282543182, 362.519500732422, -26.4607315063477, 12.5292701721191, -60.1044731140137, 0.0305936671793461, 38.9900016784668, 0.0, -10.8366756439209, 76.6081466674805, 99.821418762207, 332.929901123047, 0.33776119351387, 88.3610534667969, 25.8719291687012, 12.8480701446533, 5.13121271133423
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3, 0.202390357851982, 19.5691566467285, 0.322004318237305, 0.116387255489826, 0.797609627246857, 14.5317258834839, -0.0758037865161896, 44.4745712280273, 337.651214599609, -0.0352093242108822, 0.883612751960754, 293.176635742188, -28.9665813446045, 219.914474487305, 1.0, 16.9948806762695, 0.575502812862396, 248.881057739258, -13.4543905258179, 18.6694068908691, -11.0688781738281, 0.0488567054271698, 32.1237983703613, 1.0, -5.14126920700073, 77.3385772705078, 129.025238037109, 304.787200927734, 0.607556700706482, 84.0349884033203, 20.6971015930176, 15.3048982620239, 7.13406181335449
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3, 0.0962058380246162, 9.8156795501709, 0.230917051434517, 0.585158586502075, 0.903794169425964, 3.05990648269653, -0.552170276641846, 238.053817749023, 168.765502929688, -0.0828273817896843, 0.414841413497925, -69.2883071899414, -224.633544921875, 159.251358032227, 0.0, 96.8448944091797, 0.391454756259918, 383.884887695312, -33.6957817077637, 10.4632244110107, -91.3852615356445, 0.0257195848971605, 44.1590042114258, 1.0, -13.7080945968628, 39.1383934020996, 68.6570663452148, 367.680938720703, 0.379169851541519, 64.7865295410156, 22.5307579040527, 9.0712423324585, 4.25664186477661
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2, 0.422749072313309, 12.5639429092407, 0.180464118719101, 0.235353380441666, 0.577250897884369, 5.73285055160522, -0.273654192686081, 95.5750732421875, 310.516693115234, -0.0923188552260399, 0.764646589756012, 214.941619873047, -111.128715515137, 361.049377441406, 3.0, 38.8122482299805, 0.88908326625824, 472.178100585938, -37.4899253845215, 30.1156768798828, -45.1284561157227, 0.0741597786545753, 67.6056060791016, 2.0, -15.2243499755859, 171.674911499023, 126.098266601562, 234.416839599609, 0.338318467140198, 146.619186401367, 16.1139297485352, 12.8480701446533, 12.2297277450562
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3, 0.0594713650643826, 13.3818387985229, 0.245661273598671, 0.203181877732277, 0.940528631210327, 5.49431037902832, -0.098055511713028, 67.3169326782227, 263.996734619141, -0.0265165399760008, 0.796818137168884, 196.679794311523, -32.4871292114258, 127.404739379883, 1.0, 22.3030204772949, 0.384544163942337, 159.891876220703, -8.78529262542725, 10.5485286712646, -10.7634305953979, 0.0318384952843189, 19.3338203430176, 1.0, -2.91068744659424, 19.7036762237549, 87.4657287597656, 311.609985351562, 0.679154396057129, 42.2109336853027, 15.4747228622437, 11.3652772903442, 3.4948718547821
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 0.298033237457275, 2.93167185783386, 0.227494657039642, 0.331326752901077, 0.701966762542725, 1.18763041496277, -0.540697872638702, 147.976165771484, 298.640838623047, -0.0765772834420204, 0.6686732172966, 150.664672851562, -241.48486328125, 487.357147216797, 5.0, 66.0886688232422, 1.09121942520142, 728.842041015625, -34.2007179260254, 16.0296287536621, -107.85124206543, 0.0358912162482738, 50.2303466796875, 2.0, -15.274621963501, 133.106704711914, 133.378082275391, 313.510284423828, 0.212690114974976, 217.661987304688, 35.9682731628418, 23.2757263183594, 7.15910482406616
InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3, 0.0852804034948349, 4.38042068481445, 0.155232846736908, 0.280977487564087, 0.914719581604004, 0.644406020641327, -0.480996489524841, 207.343811035156, 530.593566894531, -0.0358522348105907, 0.719022512435913, 323.249786376953, -354.9453125, 908.306396484375, 3.0, 153.006744384766, 1.23087191581726, 1263.25170898438, -26.4567050933838, 22.086742401123, -261.927429199219, 0.0299303736537695, 48.5434455871582, 0.0, -19.5233917236328, 62.9315986633301, 391.544860839844, 675.005798339844, 0.220047265291214, 670.273254394531, 61.1297912597656, 37.5862083435059, 16.2986335754395
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3, 0.0, 6.53077697753906, 0.106442138552666, 0.222124993801117, 1.0, 2.1945972442627, -0.0870987325906754, 78.0721740722656, 273.406402587891, -0.0177926756441593, 0.777875006198883, 195.334213256836, -30.613338470459, 107.206977844238, 0.0, 27.4406967163086, 0.305017113685608, 137.8203125, -6.25374412536621, 7.31509447097778, -10.7599325180054, 0.0208123475313187, 13.5688381195068, 0.0, -2.19805693626404, 0.0, 96.0964889526367, 351.478576660156, 0.230910569429398, 37.6809577941895, 25.6951026916504, 17.5848979949951, 2.57109904289246
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3, 0.143889635801315, 3.22624015808105, 0.309940248727798, 0.215295299887657, 0.856110334396362, 2.10539579391479, -0.198207497596741, 89.8901824951172, 327.630249023438, -0.0416971705853939, 0.784704685211182, 237.74006652832, -82.7556762695312, 301.626525878906, 2.0, 37.5309906005859, 0.722423374652863, 384.382202148438, -17.4094219207764, 12.9957838058472, -34.5521850585938, 0.0311261024326086, 30.4052047729492, 0.0, -7.26878929138184, 60.0768661499023, 136.792327880859, 357.443572998047, 0.339177906513214, 125.935234069824, 28.1126880645752, 20.3653125762939, 5.42600536346436
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, 0.257652670145035, 11.477201461792, 0.256668001413345, 0.669039011001587, 0.742347359657288, 2.92418122291565, -0.568062424659729, 262.408752441406, 129.808639526367, -0.104283228516579, 0.330960959196091, -132.60009765625, -222.803955078125, 110.216911315918, 1.0, 102.921272277832, 0.28100973367691, 333.020874023438, -40.9016952514648, 15.993127822876, -87.3875885009766, 0.0407761819660664, 56.8948249816895, 1.0, -16.0423564910889, 101.055854797363, 50.9132080078125, 291.161529541016, 0.420676082372665, 43.2289886474609, 22.3223781585693, 6.51962089538574, 6.27278280258179
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3, 0.0825049877166748, 7.80886888504028, 0.193950444459915, 0.103823825716972, 0.917495012283325, 2.66445088386536, -0.0653217807412148, 31.2439250946045, 269.688201904297, -0.025816747918725, 0.896176159381866, 238.444259643555, -19.6574211120605, 169.676971435547, 2.0, 9.40229988098145, 0.563838005065918, 189.334381103516, -7.76908874511719, 11.78528881073, -5.91554927825928, 0.0391626171767712, 19.5543785095215, 1.0, -2.33796834945679, 24.8283996582031, 81.1578369140625, 276.103698730469, 0.498373985290527, 51.0612487792969, 19.0015163421631, 15.7584838867188, 3.54657196998596
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3, 0.0154731515794992, 2.51621437072754, 0.11196544021368, 0.252414226531982, 0.984526872634888, 1.54063487052917, -0.143474906682968, 83.1193771362305, 246.178146362305, -0.0153518477454782, 0.747585773468018, 163.058776855469, -47.2459335327148, 139.930267333984, 1.0, 27.3710041046143, 0.424935668706894, 187.176193237305, -5.05532503128052, 12.1874580383301, -15.5579681396484, 0.0370104759931564, 17.2427825927734, 0.0, -1.66470611095428, 5.09527063369751, 81.0658493041992, 324.202239990234, 0.493833303451538, 46.0786895751953, 22.5147228240967, 14.0052766799927, 4.01329946517944
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, 0.17668391764164, 13.4903717041016, 0.286295801401138, 0.667796075344086, 0.823316097259521, 11.5142116546631, -0.508379399776459, 260.830841064453, 129.75373840332, -0.0956593155860901, 0.332203924655914, -131.077117919922, -198.565155029297, 98.7788467407227, 0.0, 101.876510620117, 0.252900004386902, 297.343994140625, -37.3630523681641, 16.6651782989502, -77.5564880371094, 0.0426672697067261, 54.0282325744629, 1.0, -14.593433380127, 69.0100173950195, 50.6798095703125, 321.574554443359, 0.46854367852211, 38.5814933776855, 19.9023780822754, 4.53962087631226, 6.50916147232056
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29, 0.122855424880981, 14.9049777984619, 0.256222575902939, 0.325179249048233, 0.877144575119019, 9.79459476470947, -0.238608956336975, 122.546852111816, 254.312545776367, -0.0628766790032387, 0.674820780754089, 131.765686035156, -89.9220275878906, 186.608627319336, 2.0, 46.182933807373, 0.495167762041092, 276.530639648438, -23.6956672668457, 18.4795017242432, -33.8879623413086, 0.0490355342626572, 42.1751670837402, 2.0, -8.92993450164795, 46.2992210388184, 95.8400726318359, 330.560180664062, 0.399423480033875, 70.3252105712891, 20.0511379241943, 11.7888631820679, 6.96417379379272
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3, 0.175525203347206, 6.237952709198, 0.198910474777222, 0.387106567621231, 0.824474811553955, 3.81946682929993, -0.248265400528908, 134.121200561523, 212.349807739258, -0.0450561530888081, 0.612893462181091, 78.2285995483398, -86.0167617797852, 136.187591552734, 1.0, 46.469108581543, 0.393070667982101, 222.204345703125, -15.610650062561, 12.8898220062256, -29.8023147583008, 0.0372031778097153, 28.5004730224609, 1.0, -5.40863752365112, 60.814395904541, 73.5730514526367, 285.656616210938, 0.454501152038574, 47.1850509643555, 19.3113441467285, 10.6086559295654, 4.46594953536987
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3, 0.0708451792597771, 1.13896822929382, 0.182991549372673, 0.289306700229645, 0.929154813289642, 5.46373748779297, -0.346638351678848, 182.985244750977, 449.510437011719, -0.0328464172780514, 0.710693299770355, 266.525207519531, -219.247268676758, 538.589538574219, 2.0, 115.737380981445, 0.851530730724335, 757.836791992188, -20.7752170562744, 23.4496612548828, -138.672943115234, 0.0370748154819012, 44.2248802185059, 0.0, -13.1402349472046, 44.8092727661133, 284.313415527344, 587.686401367188, 0.268412441015244, 340.655548095703, 46.1426887512207, 30.3633117675781, 14.8318099975586
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3, 0.0, 0.0, 0.0680053532123566, 0.141459971666336, 1.0, 0.673979163169861, -0.089128702878952, 62.9602012634277, 382.114135742188, -0.00775348348543048, 0.858540058135986, 319.153930664062, -39.6688995361328, 240.756011962891, 1.0, 28.0219688415527, 0.540934383869171, 280.424896240234, -3.45087647438049, 10.7643556594849, -17.6556091308594, 0.02418552339077, 14.2152328491211, 0.0, -1.5358966588974, 0.0, 170.069198608398, 445.074340820312, 0.480688333511353, 107.154319763184, 30.9426536560059, 24.9373474121094, 4.79093885421753
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3, 0.276482045650482, 20.0917339324951, 0.224844977259636, 0.339105099439621, 0.723517954349518, 0.975807845592499, -0.206376910209656, 101.155288696289, 197.145416259766, -0.0829992145299911, 0.660894870758057, 95.990119934082, -61.5623779296875, 119.981269836426, 2.0, 30.1746940612793, 0.402215868234634, 181.543655395508, -24.7587223052979, 7.46847677230835, -18.3641014099121, 0.0250367373228073, 32.2271995544434, 0.0, -7.38554430007935, 82.4747924804688, 58.8086128234863, 215.825912475586, 0.491292715072632, 35.7904968261719, 15.7383441925049, 10.6616563796997, 2.22785186767578
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3, 0.0, 1.74958717823029, 0.127917096018791, 0.256402790546417, 1.0, 1.72617089748383, -0.124350547790527, 90.9180526733398, 263.672698974609, -0.0155078442767262, 0.743597209453583, 172.754638671875, -44.0935516357422, 127.876319885254, 0.0, 32.2387008666992, 0.360630720853806, 171.969863891602, -5.49893808364868, 10.8179121017456, -15.6351652145386, 0.0305081643164158, 16.3168506622314, 0.0, -1.94987261295319, 0.0, 93.4958953857422, 354.590759277344, 0.127306953072548, 45.3437576293945, 23.841516494751, 13.118483543396, 3.83593153953552
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3, 0.240468099713326, 37.578857421875, 0.373988658189774, 0.41802790760994, 0.759531915187836, 8.95181369781494, -0.235935345292091, 137.852722167969, 191.916458129883, -0.0787444859743118, 0.581972062587738, 54.0637321472168, -77.8042068481445, 108.317825317383, 1.0, 45.4595794677734, 0.328465580940247, 186.122039794922, -25.9675045013428, 13.3915195465088, -25.6574306488037, 0.0406087674200535, 39.3590240478516, 1.0, -8.56328296661377, 79.2989654541016, 63.2881355285645, 250.47021484375, 0.678773164749146, 35.7198829650879, 11.8427581787109, 6.559241771698, 4.41611051559448
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3, 0.101575046777725, 11.8971920013428, 0.207774221897125, 0.180081397294998, 0.898424923419952, 4.58719873428345, -0.188758760690689, 100.486747741699, 457.520599365234, -0.027825141325593, 0.819918572902679, 357.033874511719, -105.32878112793, 479.566619873047, 0.0, 56.0723419189453, 0.859427034854889, 584.895385742188, -15.5266332626343, 20.0730438232422, -58.7742347717285, 0.0359727256000042, 35.5996780395508, 1.0, -8.66397571563721, 56.6796264648438, 255.299865722656, 501.327728271484, 0.343831390142441, 267.601684570312, 43.2050323486328, 26.236967086792, 11.20090675354
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3, 0.0, 12.6323671340942, 0.0750084295868874, 0.147641971707344, 1.0, 1.47847199440002, -0.0744591280817986, 59.2563591003418, 342.095367431641, -0.0185685288161039, 0.852358043193817, 282.838989257812, -29.8843002319336, 172.526290893555, 0.0, 23.782642364502, 0.429863095283508, 202.410583496094, -7.45251083374023, 9.30533790588379, -11.9941148757935, 0.0231849979609251, 16.757848739624, 0.0, -2.99107789993286, 0.0, 137.300552368164, 401.351715087891, 0.320008009672165, 69.2437210083008, 28.9822731018066, 21.9577255249023, 3.73471355438232
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3, 0.185568690299988, 31.6267528533936, 0.352618426084518, 0.459150671958923, 0.814431309700012, 8.44809532165527, -0.275357156991959, 182.734069824219, 215.248733520508, -0.0727060288190842, 0.540849328041077, 32.5146675109863, -109.587417602539, 129.086791992188, 1.0, 72.7250213623047, 0.324352651834488, 238.674209594727, -28.9357490539551, 16.7279014587402, -43.6139106750488, 0.0420317202806473, 45.6636505126953, 1.0, -11.5159311294556, 73.8531494140625, 85.6652984619141, 324.129669189453, 0.633866548538208, 51.3743209838867, 11.8427581787109, 6.559241771698, 6.65741777420044
InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29, 0.158495485782623, 11.6602554321289, 0.232679039239883, 0.288245618343353, 0.841504514217377, 2.49524760246277, -0.28279235959053, 124.847969055176, 308.282562255859, -0.0449035093188286, 0.711754381656647, 183.434585571289, -122.486000061035, 302.450225830078, 2.0, 54.0754661560059, 0.698288857936859, 424.936248779297, -19.4490814208984, 17.9203681945801, -53.0524253845215, 0.0413740612566471, 37.3694496154785, 1.0, -8.42399024963379, 68.6492309570312, 133.526580810547, 364.481292724609, 0.28043520450592, 131.000427246094, 31.26389503479, 16.6961040496826, 7.76185846328735
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3, 0.116334199905396, 25.105052947998, 0.195747256278992, 0.20758743584156, 0.883665800094604, 3.41230034828186, -0.125363603234291, 81.9859466552734, 312.960601806641, -0.0409465879201889, 0.792412579059601, 230.974670410156, -49.5119247436523, 188.999252319336, 1.0, 32.380069732666, 0.478543877601624, 238.511184692383, -16.1717147827148, 12.5708198547363, -19.5545654296875, 0.0318291671574116, 28.7425346374512, 1.0, -6.386962890625, 45.9457931518555, 123.602722167969, 349.000762939453, 0.546405911445618, 74.6446075439453, 21.6618957519531, 15.7381048202515, 4.96480226516724
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1, , , , , , , , , , , , , , , 2.0, , , , , , , , , 2.0, , , , , , , 55.01513671875, 9.47686290740967, 
InChI%3D1S%2FC5H8N2O2%2Fc1-5%282%293%288%296-4%289%297-5%2Fh1-2H3%2C%28H2%2C6%2C7%2C8%2C9%29, 0.465720027685165, 7.65924215316772, 0.228017657995224, 0.349752068519592, 0.534279942512512, 1.32660686969757, -0.403702646493912, 114.696250915527, 213.239624023438, -0.0912280455231667, 0.650247931480408, 98.5433731079102, -132.388580322266, 246.13264465332, 4.0, 37.6130142211914, 0.750551164150238, 378.521240234375, -29.9169483184814, 20.0394401550293, -43.414966583252, 0.0611078031361103, 49.9563903808594, 2.0, -9.81084060668945, 152.726303100586, 69.9289245605469, 175.209564208984, 0.299826949834824, 80.7157287597656, 17.9383430480957, 11.3856563568115, 6.57165145874023
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29, 0.404056757688522, 11.6639699935913, 0.295053899288177, 0.345220148563385, 0.595943212509155, 2.55173802375793, -0.322189837694168, 92.6453475952148, 175.720626831055, -0.0931084007024765, 0.654779851436615, 83.0752868652344, -86.4647979736328, 163.997970581055, 3.0, 24.8628597259521, 0.611098170280457, 250.462753295898, -24.9871273040771, 14.8755044937134, -23.2042083740234, 0.0554299168288708, 39.8626289367676, 2.0, -6.70569467544556, 108.435089111328, 47.1574401855469, 159.930892944336, 0.349160969257355, 44.011474609375, 12.6515512466431, 9.56844902038574, 3.99207925796509
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29, 0.297386556863785, 17.3670310974121, 0.295064926147461, 0.542276740074158, 0.702613472938538, 11.3185815811157, -0.403322905302048, 167.128311157227, 141.069122314453, -0.0821281149983406, 0.45772323012352, -26.0591831207275, -124.303092956543, 104.921356201172, 1.0, 51.5085182189941, 0.34043550491333, 229.22444152832, -25.311674118042, 17.6058902740479, -38.3098945617676, 0.0571253597736359, 42.9175643920898, 1.0, -7.8009934425354, 91.6537704467773, 43.4771423339844, 216.543670654297, 0.463390409946442, 32.3364906311035, 15.5491724014282, 6.11282777786255, 5.42609024047852
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3, 0.116182446479797, 2.26676821708679, 0.336031466722488, 0.286808848381042, 0.883817553520203, 2.40944385528564, -0.246311083436012, 110.641380310059, 275.125610351562, -0.0418773368000984, 0.713191151618958, 164.484222412109, -95.018684387207, 236.277526855469, 2.0, 42.6817893981934, 0.61248767375946, 331.296203613281, -16.1548938751221, 14.7389049530029, -36.6550712585449, 0.0382067561149597, 30.893798828125, 0.0, -6.23202466964722, 44.8193511962891, 106.134368896484, 340.947631835938, 0.358534932136536, 91.1480712890625, 20.5919303894043, 13.8060703277588, 5.68578290939331
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H, 0.268395125865936, 4.40606260299683, 0.225494459271431, 0.404556155204773, 0.731604874134064, 0.680783689022064, -0.539704382419586, 172.239532470703, 253.509841918945, -0.0646827667951584, 0.595443844795227, 81.2703094482422, -229.778793334961, 338.198699951172, 1.0, 73.3308715820312, 0.794360995292664, 567.977478027344, -27.538646697998, 21.632043838501, -97.8281784057617, 0.0508093386888504, 49.1706924438477, 1.0, -11.7245607376099, 114.269058227539, 107.931655883789, 311.480316162109, 0.269535571336746, 143.987884521484, 31.953929901123, 13.8060703277588, 9.20982933044434
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29, 0.317443668842316, 14.5163602828979, 0.247555032372475, 0.700131118297577, 0.682556331157684, 0.0467116311192513, -0.627497851848602, 198.309844970703, 84.936882019043, -0.142497897148132, 0.299868911504745, -113.37296295166, -177.736709594727, 76.1253280639648, 2.0, 56.1706161499023, 0.268759787082672, 253.862045288086, -40.3620643615723, 14.0148859024048, -50.3433418273926, 0.049479428678751, 54.376953125, 2.0, -11.4324226379395, 89.9148864746094, 24.0580940246582, 193.331848144531, 0.385570347309113, 21.5622501373291, 11.7823791503906, 4.11962080001831, 3.96967077255249
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2, 0.0447114631533623, 7.92527341842651, 0.179773390293121, 0.345380157232285, 0.955288529396057, 6.2597279548645, -0.22769795358181, 123.765205383301, 234.579650878906, -0.0326121933758259, 0.654619812965393, 110.814445495605, -81.5943908691406, 154.650772094727, 1.0, 44.3506240844727, 0.431569665670395, 236.245162963867, -11.6864109039307, 17.3731441497803, -29.2389297485352, 0.0484816357493401, 29.0595550537109, 1.0, -4.18776512145996, 16.022123336792, 84.0604095458984, 342.322723388672, 0.494645655155182, 55.4183044433594, 19.4211368560791, 9.17886257171631, 6.22557640075684
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3, 0.237375855445862, 16.1311473846436, 0.263501137495041, 0.365680456161499, 0.762624144554138, 5.71843004226685, -0.3022381067276, 121.175872802734, 210.195068359375, -0.0669379383325577, 0.634319543838501, 89.0191879272461, -100.152931213379, 173.728073120117, 0.0, 40.1541633605957, 0.524270713329315, 273.881011962891, -22.1812858581543, 15.8971214294434, -33.1877708435059, 0.0479737967252731, 38.0784072875977, 1.0, -7.35023355484009, 78.6594619750977, 69.6525344848633, 252.711486816406, 0.436047166585922, 57.5684356689453, 19.2583446502686, 10.6616563796997, 5.26784420013428
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3, 0.117029875516891, 18.50266456604, 0.144771233201027, 0.170087784528732, 0.882970154285431, 2.23545432090759, -0.135303899645805, 81.4584884643555, 397.461761474609, -0.0337304174900055, 0.829912185668945, 316.003295898438, -64.7997741699219, 316.178649902344, 1.0, 39.0121192932129, 0.660190582275391, 380.978424072266, -16.1541805267334, 12.4024324417114, -31.0339260101318, 0.0258966535329819, 28.5566120147705, 0.0, -7.73656415939331, 56.0479774475098, 190.352493286133, 422.872283935547, 0.330121904611588, 151.424362182617, 37.5562400817871, 25.8037605285645, 5.9397759437561
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3, 0.149469286203384, 1.286829829216, 0.169215217232704, 0.169991955161095, 0.850530743598938, 2.83108615875244, -0.262640506029129, 100.029411315918, 488.40673828125, -0.034104261547327, 0.830008029937744, 388.377349853516, -154.547180175781, 754.596923828125, 4.0, 58.8609237670898, 1.28237676620483, 909.144104003906, -20.0681800842285, 20.4561672210693, -90.9411468505859, 0.0347636118531227, 40.5243453979492, 0.0, -11.8088436126709, 87.9531326293945, 287.396209716797, 500.483032226562, 0.204458981752396, 444.032104492188, 45.1846199035645, 34.1713829040527, 12.037148475647
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B, 0.082525297999382, 10.7064208984375, 0.184024453163147, 0.184094563126564, 0.917474687099457, 2.9677574634552, -0.211032435297966, 107.001647949219, 474.230346679688, -0.0300758816301823, 0.815905451774597, 367.228698730469, -122.658798217773, 543.622741699219, 1.0, 62.1927795410156, 0.935293853282928, 666.281494140625, -17.4810638427734, 19.3167495727539, -71.2932205200195, 0.0332341454923153, 36.7978134155273, 1.0, -10.1605539321899, 47.9663429260254, 275.637847900391, 533.265625, 0.336263597011566, 315.970916748047, 44.5386161804199, 28.4233818054199, 11.2275123596191
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3, 0.124962352216244, 25.7552185058594, 0.181147009134293, 0.199651509523392, 0.875037670135498, 11.2455406188965, -0.126929014921188, 99.6174468994141, 399.339202880859, -0.0375006385147572, 0.800348460674286, 299.721740722656, -63.3320732116699, 253.881011962891, 1.0, 49.7047882080078, 0.508823812007904, 317.213073730469, -18.7111930847168, 16.5473651885986, -31.5999584197998, 0.0331639349460602, 35.2585601806641, 0.0, -9.33607482910156, 62.3507957458496, 199.252944946289, 436.605834960938, 0.413069576025009, 126.675621032715, 28.2754802703857, 19.2445182800293, 8.25641822814941
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2%2B%2C7-3%2B, 0.173895761370659, 5.00361061096191, 0.14341676235199, 0.338506281375885, 0.82610422372818, 4.05021715164185, -0.534357786178589, 247.367492675781, 483.394409179688, -0.0479329042136669, 0.661493718624115, 236.026916503906, -390.488311767578, 763.074645996094, 2.0, 180.766738891602, 1.0442179441452, 1153.56298828125, -35.0275382995605, 31.1432037353516, -285.353973388672, 0.0426174439489841, 66.1707458496094, 0.0, -25.5967903137207, 127.076400756836, 353.246215820312, 603.685485839844, 0.199881196022034, 557.625915527344, 46.0950660705566, 27.5409336090088, 22.7582664489746
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3, 0.0932713598012924, 9.40327930450439, 0.311669677495956, 0.165321990847588, 0.906728625297546, 5.07455205917358, -0.111468702554703, 57.5309715270996, 290.462493896484, -0.0253857728093863, 0.834677994251251, 232.931518554688, -38.7903785705566, 195.844955444336, 1.0, 20.0204029083252, 0.562783420085907, 234.635330200195, -8.83408260345459, 10.3947038650513, -13.4987983703613, 0.0298703983426094, 19.2287864685059, 1.0, -3.07420325279236, 32.457820892334, 101.079048156738, 315.53564453125, 0.58131068944931, 68.1527633666992, 23.7906875610352, 17.4913120269775, 3.6172890663147
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2, 0.134731456637383, 10.2587871551514, 0.101044669747353, 0.248262941837311, 0.865268528461456, 3.3149721622467, -0.205095142126083, 110.169174194336, 333.590881347656, -0.0401138812303543, 0.751737058162689, 223.421691894531, -91.0130310058594, 275.586303710938, 2.0, 48.8886795043945, 0.621025502681732, 366.599334716797, -17.8009376525879, 18.8105487823486, -40.3879470825195, 0.0423890128731728, 36.6114883422852, 0.0, -7.89934492111206, 59.7884368896484, 148.034301757812, 383.971618652344, 0.319557011127472, 122.294189453125, 31.3215160369873, 15.7584838867188, 8.34737014770508
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1, 0.0, 21.0569591522217, 0.164897680282593, 0.396524369716644, 1.0, 0.0, -0.196797594428062, 122.782928466797, 186.864944458008, -0.0644218698143959, 0.603475630283356, 64.0820083618164, -60.9379577636719, 92.7422714233398, 0.0, 38.019474029541, 0.299508810043335, 153.680221557617, -19.9480953216553, 6.009192943573, -18.8693084716797, 0.0194065365940332, 25.9572868347168, 0.0, -6.17688512802124, 0.0, 57.8623313903809, 309.647857666016, 0.337834596633911, 28.7174472808838, 21.5879306793213, 11.7720699310303, 1.8607337474823
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2, 0.0, 0.377383828163147, 0.0833333358168602, 0.0402782447636127, 1.0, 2.04997658729553, -0.0127595290541649, 10.881233215332, 259.270416259766, -0.00212658825330436, 0.959721744060516, 248.389175415039, -3.44700765609741, 82.1328887939453, 0.0, 2.93958306312561, 0.304025113582611, 85.5798950195312, -0.574501276016235, 6.844407081604, -0.931214809417725, 0.0253354273736477, 7.41890859603882, 0.0, -0.155202463269234, 0.0, 70.0423278808594, 270.151641845703, 0.16666667163372, 22.1883335113525, 18.5615158081055, 13.118483543396, 1.84902775287628
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3, 0.0, 6.05300903320312, 0.0535108782351017, 0.127891093492508, 1.0, 1.12576544284821, -0.0582104586064816, 46.0111427307129, 313.757019042969, -0.0115634761750698, 0.87210887670517, 267.745880126953, -20.9422702789307, 142.808532714844, 0.0, 16.5533447265625, 0.396946012973785, 163.750793457031, -4.16017055511475, 7.64180994033813, -7.53436183929443, 0.0212409291416407, 11.8019800186157, 0.0, -1.49669694900513, 0.0, 112.879783630371, 359.768157958984, 0.32842031121254, 51.3779602050781, 28.9822731018066, 21.9577255249023, 2.74927973747253
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1, 0.109179183840752, 9.13577938079834, 0.263627767562866, 0.099019467830658, 0.890820801258087, 6.04193782806396, -0.0789262503385544, 37.6261024475098, 342.360809326172, -0.0222319196909666, 0.900980532169342, 304.734710693359, -29.9909439086914, 272.888336181641, 1.0, 14.2974271774292, 0.718151867389679, 302.879272460938, -8.44783878326416, 13.2404584884644, -11.3961668014526, 0.0348445102572441, 21.6882972717285, 1.0, -3.2100682258606, 41.4866600036621, 130.092636108398, 338.500274658203, 0.492011576890945, 103.693992614746, 31.7378597259521, 21.8641395568848, 5.03120088577271
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3, 0.318529844284058, 11.7835578918457, 0.198689684271812, 0.380758285522461, 0.681470155715942, 2.99767827987671, -0.41804438829422, 131.668685913086, 214.137802124023, -0.0934398025274277, 0.619241714477539, 82.4691162109375, -144.562454223633, 235.107421875, 1.0, 45.5318832397461, 0.679881513118744, 379.669891357422, -32.3120880126953, 17.6406154632568, -49.9906311035156, 0.0510129705071449, 49.9527053833008, 1.0, -11.1737289428711, 110.149688720703, 74.0502395629883, 235.656784057617, 0.326055943965912, 81.3016738891602, 21.8203449249268, 11.6196556091309, 6.10023927688599
InChI%3D1S%2FC6H12O3%2Fc1-6%282%298-4-5%283-7%299-6%2Fh5%2C7H%2C3-4H2%2C1-2H3, 0.272397816181183, 17.4639453887939, 0.190160289406776, 0.254252344369888, 0.727602183818817, 3.36959481239319, -0.280800700187683, 87.0076751708984, 255.202239990234, -0.0834483206272125, 0.745747625827789, 168.194564819336, -96.0927810668945, 281.849761962891, 3.0, 29.7748889923096, 0.823616623878479, 377.942565917969, -28.5568428039551, 13.8747539520264, -32.883903503418, 0.0405445694923401, 42.4315948486328, 1.0, -9.77243423461914, 93.2172317504883, 87.3327407836914, 248.992691040039, 0.356111943721771, 96.4517822265625, 20.9675159454346, 16.9504833221436, 4.74807834625244
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3, 0.0738155469298363, 4.75838661193848, 0.181707128882408, 0.0945411622524261, 0.926184475421906, 3.39265561103821, -0.0636192038655281, 29.1213531494141, 278.906921386719, -0.0240429937839508, 0.905458807945251, 249.785583496094, -19.5965137481689, 187.683715820312, 2.0, 8.97020053863525, 0.609306752681732, 207.280227661133, -7.40592193603516, 13.6736526489258, -6.03628063201904, 0.0443908981978893, 21.0795745849609, 2.0, -2.28123354911804, 22.7372760772705, 85.9112243652344, 285.291015625, 0.465595871210098, 57.8118896484375, 19.0015163421631, 14.4384841918945, 4.21187162399292
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3, 0.0881019309163094, 15.5197973251343, 0.197305977344513, 0.188865780830383, 0.911898076534271, 1.25341129302979, -0.145826444029808, 87.1803741455078, 374.419281005859, -0.0302467066794634, 0.811134219169617, 287.238891601562, -67.3134307861328, 289.095397949219, 1.0, 40.2424278259277, 0.626290380954742, 356.408843994141, -13.9618682861328, 11.8202314376831, -31.0718555450439, 0.0256071072071791, 25.7820987701416, 0.0, -6.44479370117188, 40.6678199768066, 172.831802368164, 420.931823730469, 0.381623536348343, 133.446334838867, 37.0178604125977, 22.8221397399902, 5.456214427948
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298, 0.0, 8.81879997253418, 0.5, 1.0, 1.0, 0.0, -0.662360489368439, 315.466156005859, 0.0, -0.110393412411213, 0.0, -315.466156005859, -208.95231628418, 0.0, 0.0, 99.5189056396484, 0.0, 208.95231628418, -34.8253860473633, 0.0, -65.9173889160156, 0.0, 34.8253860473633, 0.0, -10.9862308502197, 0.0, 0.0, 315.466156005859, 0.16666667163372, 0.0, 16.6000003814697, 2.51999998092651, 0.0
InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3, 0.0582431182265282, 9.64840507507324, 0.115978896617889, 0.179834261536598, 0.941756904125214, 2.37582969665527, -0.192426577210426, 105.398010253906, 480.686126708984, -0.0241512134671211, 0.820165753364563, 375.288116455078, -112.778167724609, 514.344604492188, 1.0, 61.772102355957, 0.877595186233521, 627.122802734375, -14.1546430587769, 19.6261978149414, -66.0974960327148, 0.0334869958460331, 33.7808418273926, 1.0, -8.29581165313721, 34.135368347168, 281.722503662109, 551.948791503906, 0.282651275396347, 301.44921875, 47.2634124755859, 28.8565883636475, 11.5026035308838
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H, 0.0, 20.0336456298828, 0.212951257824898, 0.683937788009644, 1.0, 6.20814657211304, -0.318492829799652, 251.363632202148, 116.160484313965, -0.0768637955188751, 0.316062211990356, -135.203155517578, -117.053802490234, 54.0930519104004, 0.0, 92.3822021484375, 0.147182315587997, 171.146850585938, -28.2493000030518, 8.76656913757324, -43.0200958251953, 0.0238530430942774, 37.015869140625, 0.0, -10.3822994232178, 0.0, 42.691780090332, 367.524139404297, 0.279885351657867, 19.880500793457, 19.1003799438477, 4.53962087631226, 3.22192549705505
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3, 0.160837486386299, 7.70242881774902, 0.143682554364204, 0.563287198543549, 0.839162528514862, 3.3819797039032, -0.852529525756836, 373.369140625, 289.470611572266, -0.0911953151226044, 0.436712801456451, -83.8985443115234, -565.090454101562, 438.110870361328, 0.0, 247.483917236328, 0.66096043586731, 1003.20135498047, -60.4478797912598, 23.5686531066895, -374.564422607422, 0.0355570912361145, 84.0165328979492, 2.0, -40.0672569274902, 106.609481811523, 191.872619628906, 556.230285644531, 0.235388368368149, 290.397277832031, 44.7255172729492, 14.7984838485718, 15.622239112854
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2, 0.1573795825243, 5.42073154449463, 0.380970895290375, 0.594663858413696, 0.842620432376862, 0.0, -0.65468692779541, 202.679779052734, 138.15104675293, -0.0958236455917358, 0.405336111783981, -64.5287399291992, -223.137481689453, 152.095458984375, 1.0, 69.0795211791992, 0.446249157190323, 375.232940673828, -32.6596527099609, 12.3917560577393, -76.052131652832, 0.0363574959337711, 45.0514106750488, 1.0, -11.1314163208008, 53.6398162841797, 47.0861358642578, 287.191009521484, 0.274702072143555, 51.8388252258301, 18.9819641113281, 9.61803531646729, 4.22349262237549
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2, 0.191422864794731, 4.71448135375977, 0.385559141635895, 0.61679869890213, 0.808577120304108, 0.0, -0.669031023979187, 206.919815063477, 128.554000854492, -0.100421205163002, 0.38320130109787, -78.3658142089844, -224.442398071289, 139.440338134766, 1.0, 69.4161834716797, 0.415651917457581, 363.882751464844, -33.6886863708496, 11.1901369094849, -75.2945556640625, 0.033356212079525, 44.8788223266602, 1.0, -11.3016719818115, 64.2173614501953, 43.1265029907227, 271.256469726562, 0.278384417295456, 46.7785835266113, 18.9819641113281, 9.61803531646729, 3.75399780273438
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H, 0.21332323551178, 10.4334802627563, 0.352824836969376, 0.648153960704803, 0.78667676448822, 4.44944190979004, -0.769561350345612, 259.711181640625, 140.982467651367, -0.103201240301132, 0.351846039295197, -118.728698730469, -308.358337402344, 167.390274047852, 0.0, 104.064613342285, 0.417751252651215, 475.748626708984, -41.3520812988281, 19.9114723205566, -123.557228088379, 0.0496925078332424, 61.2635536193848, 1.0, -16.5695171356201, 85.4772644042969, 56.490779876709, 315.216369628906, 0.303528368473053, 67.0722198486328, 20.1641712188721, 9.23782825469971, 7.97840023040771
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H, 0.112080216407776, 17.9198608398438, 0.203332528471947, 0.306017309427261, 0.887919783592224, 5.70363140106201, -0.125616475939751, 76.0727844238281, 172.517028808594, -0.0388828590512276, 0.693982720375061, 96.4442443847656, -31.2269744873047, 70.8161926269531, 1.0, 18.9109191894531, 0.28487166762352, 102.043167114258, -9.66588306427002, 10.9239139556885, -7.76270771026611, 0.0439435318112373, 20.5897979736328, 0.0, -2.40283989906311, 27.8619995117188, 42.8859748840332, 220.727813720703, 0.643164932727814, 17.6041831970215, 13.2339649200439, 6.78603506088257, 2.71557378768921
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H, 0.195158675312996, 11.9728498458862, 0.276288628578186, 0.539378583431244, 0.804841339588165, 10.2743902206421, -0.425365269184113, 175.66291809082, 150.013565063477, -0.0742059275507927, 0.460621416568756, -25.6493530273438, -138.531463623047, 118.303848266602, 0.0, 57.209285736084, 0.363255709409714, 256.835327148438, -24.1671257019043, 15.9136972427368, -45.1164398193359, 0.0488635115325451, 40.0808219909668, 1.0, -7.87066459655762, 63.5585899353027, 48.8558921813965, 262.117889404297, 0.454008400440216, 38.5287818908691, 17.3999652862549, 6.72203493118286, 5.18271684646606
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3, 0.0, 10.0693798065186, 0.0573998279869556, 0.248288944363594, 1.0, 0.872353792190552, -0.163633093237877, 123.698120117188, 374.504150390625, -0.0308936592191458, 0.751711070537567, 250.806045532227, -81.5223770141602, 246.814346313477, 0.0, 61.6266822814941, 0.495409905910492, 328.336730957031, -15.3912916183472, 10.7593879699707, -40.6146354675293, 0.0215964261442423, 26.1506805419922, 0.0, -7.66797637939453, 0.0, 186.578826904297, 498.202270507812, 0.244894787669182, 122.963470458984, 38.0694465637207, 28.6105537414551, 5.3603515625
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2, 0.253382831811905, 8.29334831237793, 0.19631652534008, 0.141266405582428, 0.746617197990417, 7.9518928527832, -0.150957882404327, 51.036792755127, 310.24365234375, -0.0534273684024811, 0.858733594417572, 259.206878662109, -54.5381317138672, 331.527679443359, 3.0, 18.4385948181152, 0.91764634847641, 386.065826416016, -19.3022632598877, 22.7093620300293, -19.7035617828369, 0.062857985496521, 42.0116271972656, 1.0, -6.97353029251099, 91.5422592163086, 112.084968566895, 269.738189697266, 0.369088262319565, 119.774475097656, 21.9323081970215, 18.1076908111572, 8.20444869995117
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29, 0.178465157747269, 9.53691864013672, 0.175761759281158, 0.214851260185242, 0.821534812450409, 3.79489302635193, -0.231554225087166, 68.8935241699219, 251.763305664062, -0.048742238432169, 0.785148739814758, 182.869781494141, -74.2494430541992, 271.335906982422, 4.0, 22.091178894043, 0.846187829971313, 345.585357666016, -15.6295318603516, 18.0796566009521, -23.8085918426514, 0.0563831962645054, 33.7091903686523, 4.0, -5.01171636581421, 57.22607421875, 80.729621887207, 263.430755615234, 0.257808536291122, 87.0057067871094, 21.2015151977539, 13.7784843444824, 5.79736518859863
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29, 0.305544942617416, 11.0256452560425, 0.192760556936264, 0.408335834741592, 0.694455087184906, 3.87194633483887, -0.464892715215683, 145.702972412109, 211.118423461914, -0.0858742967247963, 0.591664135456085, 65.4154586791992, -165.883666992188, 240.35954284668, 3.0, 51.9899368286133, 0.673613011837006, 406.243225097656, -30.6417865753174, 23.8983707427979, -59.1908416748047, 0.0669757202267647, 54.5401573181152, 3.0, -10.9336452484131, 109.024971008301, 75.3315734863281, 247.796432495117, 0.302698880434036, 85.7654266357422, 20.656343460083, 8.08565616607666, 8.52745056152344
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H, 0.180940240621567, 12.8864669799805, 0.211476296186447, 0.440271258354187, 0.819059729576111, 8.19636249542236, -0.453407377004623, 218.346893310547, 277.590301513672, -0.0506193079054356, 0.559728741645813, 59.2434196472168, -224.861587524414, 285.872619628906, 0.0, 108.286346435547, 0.576429069042206, 510.734191894531, -25.1039981842041, 23.9188632965088, -111.517227172852, 0.0482296198606491, 49.0228614807129, 1.0, -12.4500064849854, 89.734992980957, 137.667358398438, 406.202209472656, 0.349955379962921, 141.774871826172, 29.3919296264648, 12.8480701446533, 11.8622541427612
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3, 0.0, 2.24542117118835, 0.157976180315018, 0.294301688671112, 1.0, 3.38641929626465, -0.11554016917944, 87.0813140869141, 208.810012817383, -0.0171505082398653, 0.705698311328888, 121.728698730469, -34.1873321533203, 81.9769134521484, 0.0, 25.7666072845459, 0.277050763368607, 116.164245605469, -5.0746865272522, 10.1804218292236, -10.1157360076904, 0.0344059467315674, 15.2551078796387, 0.0, -1.50155568122864, 0.0, 61.7850723266602, 295.891326904297, 0.157267838716507, 24.2562580108643, 17.6543445587158, 8.74565601348877, 3.01229858398438
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3, 0.141483515501022, 18.8146286010742, 0.335192173719406, 0.291124880313873, 0.858516454696655, 4.39717626571655, -0.189164742827415, 96.844108581543, 235.810760498047, -0.0448572114109993, 0.708875119686127, 138.966644287109, -62.9265747070312, 153.223190307617, 0.0, 32.2156639099121, 0.460607081651688, 216.149765014648, -14.9219703674316, 11.5498132705688, -20.9328308105469, 0.0347201079130173, 26.4717826843262, 1.0, -4.96386575698853, 47.0651817321777, 78.4435958862305, 285.589691162109, 0.554238498210907, 50.9704399108887, 21.5499305725098, 10.9320697784424, 3.84210157394409
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3, 0.127556934952736, 4.62982749938965, 0.111979752779007, 0.230747357010841, 0.872443079948425, 1.6692441701889, -0.308676600456238, 127.918121337891, 426.446258544922, -0.0438764281570911, 0.76925265789032, 298.528137207031, -171.11930847168, 570.467956542969, 1.0, 70.9132461547852, 1.02904880046844, 741.587280273438, -24.3235301971436, 20.236291885376, -94.8624496459961, 0.0365035943686962, 44.5598220825195, 0.0, -13.4840984344482, 70.713020324707, 236.406616210938, 483.6513671875, 0.258870452642441, 316.247131347656, 40.3818588256836, 26.6541404724121, 11.218279838562
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3, 0.201229140162468, 30.8230266571045, 0.277167707681656, 0.402626097202301, 0.798770844936371, 4.06191253662109, -0.22170302271843, 132.532272338867, 196.637329101562, -0.061967171728611, 0.597373902797699, 64.1050491333008, -72.977897644043, 108.27685546875, 1.0, 43.6255950927734, 0.328939408063889, 181.254745483398, -20.3977088928223, 11.1010274887085, -24.0221042633057, 0.0337243415415287, 31.4987354278564, 0.0, -6.71430540084839, 66.2385177612305, 64.7270278930664, 262.931091308594, 0.465333878993988, 35.6414489746094, 19.8475513458252, 8.31244945526123, 3.65412068367004
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3, 0.143672466278076, 0.874914944171906, 0.179461821913719, 0.287116527557373, 0.856327533721924, 1.44482111930847, -0.469135850667953, 197.843612670898, 491.227142333984, -0.0400109998881817, 0.712883472442627, 293.383544921875, -323.267791748047, 802.643676757812, 4.0, 136.328247070312, 1.16482043266296, 1125.91149902344, -27.5704097747803, 23.9096813201904, -222.754379272461, 0.0346984416246414, 51.4800910949707, 0.0, -18.9979629516602, 99.0004959106445, 338.490264892578, 590.070251464844, 0.190817102789879, 553.078247070312, 46.0374450683594, 29.7985534667969, 16.4754619598389
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2, 0.205363512039185, 18.3583469390869, 0.349662035703659, 0.156190186738968, 0.794636487960815, 13.3742303848267, -0.0938575714826584, 50.4686317443848, 272.654296875, -0.0374890752136707, 0.843809843063354, 222.185684204102, -30.3275337219238, 163.843017578125, 1.0, 16.3075714111328, 0.507060945034027, 194.170562744141, -12.1135807037354, 15.2022819519043, -9.79952239990234, 0.0470479801297188, 27.3158626556396, 1.0, -3.91417574882507, 66.3576583862305, 88.1008605957031, 256.765289306641, 0.653121173381805, 52.9414405822754, 19.3635158538818, 13.118483543396, 4.91220617294312
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3, 0.161481589078903, 4.32434225082397, 0.258468717336655, 0.174945563077927, 0.838518381118774, 0.869748711585999, -0.174894645810127, 60.4774742126465, 285.215637207031, -0.0469071976840496, 0.825054466724396, 224.738159179688, -60.4598731994629, 285.132629394531, 3.0, 20.9066467285156, 0.824814319610596, 345.592529296875, -16.2154960632324, 12.5122594833374, -20.900562286377, 0.0361947044730186, 28.7277565002441, 0.0, -5.6055850982666, 55.8230743408203, 98.5970840454102, 289.870056152344, 0.378663122653961, 98.5683898925781, 20.9675159454346, 17.908483505249, 4.32540225982666
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2, 0.290900200605392, 15.0651121139526, 0.290357887744904, 0.184223741292953, 0.709099769592285, 8.1062183380127, -0.133102148771286, 48.2127227783203, 213.494720458984, -0.0674357861280441, 0.815776288509369, 165.281997680664, -34.8338203430176, 154.250503540039, 2.0, 12.6176280975342, 0.58940052986145, 189.084335327148, -17.6484470367432, 18.7168922424316, -9.11627006530762, 0.0715183764696121, 36.3653373718262, 2.0, -4.61872959136963, 76.130744934082, 55.8731575012207, 185.576690673828, 0.545916140079498, 40.3685073852539, 10.0895509719849, 6.9924488067627, 4.89834976196289
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3, 0.0977575853466988, 17.5030517578125, 0.265783756971359, 0.143628925085068, 0.902242422103882, 4.43915939331055, -0.06388209015131, 34.6613235473633, 206.664169311523, -0.0344923622906208, 0.85637104511261, 172.002853393555, -15.4163770675659, 91.9183883666992, 1.0, 8.36466121673584, 0.380889654159546, 107.334762573242, -8.32388687133789, 9.56608581542969, -3.72036480903625, 0.0396397635340691, 17.8899726867676, 1.0, -2.00876593589783, 23.5913982391357, 49.8733329772949, 217.734100341797, 0.741925239562988, 22.1822490692139, 12.3811368942261, 9.17886257171631, 2.30854034423828
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29, 0.290852248668671, 2.78632593154907, 0.187592387199402, 0.351912826299667, 0.709147751331329, 4.91351461410522, -0.411693692207336, 129.255096435547, 238.037857055664, -0.0738286003470421, 0.648087203502655, 108.782760620117, -151.212188720703, 278.474334716797, 2.0, 47.4744834899902, 0.758180439472198, 429.6865234375, -27.1167259216309, 21.5126781463623, -55.5391731262207, 0.0585708953440189, 48.6294021606445, 2.0, -9.95978164672852, 106.827987670898, 87.4296264648438, 260.464965820312, 0.297381103038788, 102.28165435791, 22.7851371765137, 11.7548627853394, 7.90145444869995
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3, 0.171585693955421, 34.6094017028809, 0.256288975477219, 0.268948286771774, 0.82841432094574, 2.17618441581726, -0.125861555337906, 83.8312530517578, 227.869003295898, -0.057925421744585, 0.731051683425903, 144.037750244141, -39.2310829162598, 106.637405395508, 1.0, 26.1302242279053, 0.342115223407745, 145.86848449707, -18.0553703308105, 7.68817520141602, -12.2283391952515, 0.0246652830392122, 25.7435455322266, 0.0, -5.62786340713501, 53.4833068847656, 71.0268325805664, 258.216949462891, 0.64710658788681, 33.2389068603516, 16.2699298858643, 11.8900699615479, 2.39640617370605
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3, 0.124336928129196, 4.91879034042358, 0.318322151899338, 0.557719886302948, 0.875663101673126, 0.600648164749146, -0.516845285892487, 214.003112792969, 169.707626342773, -0.0811274647712708, 0.442280113697052, -44.295482635498, -198.319091796875, 157.269973754883, 2.0, 82.1152877807617, 0.409865975379944, 355.589050292969, -31.1294784545898, 10.4267044067383, -76.09716796875, 0.0271733459085226, 41.5561828613281, 0.0, -11.9447154998779, 47.7094116210938, 65.1186370849609, 336.001312255859, 0.339994519948959, 60.3461761474609, 24.0447578430176, 10.2732419967651, 4.00083827972412
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3, 0.180822357535362, 32.932445526123, 0.421008199453354, 0.283681243658066, 0.819177627563477, 7.78613948822021, -0.141821295022964, 95.2281036376953, 240.458877563477, -0.0548289157450199, 0.716318726539612, 145.230773925781, -47.6075630187988, 120.213050842285, 1.0, 31.9668350219727, 0.358110547065735, 167.820617675781, -18.4053535461426, 9.65453624725342, -15.9812393188477, 0.0287605337798595, 28.0598907470703, 1.0, -6.17843770980835, 60.6997108459473, 80.7189102172852, 274.987274169922, 0.780284762382507, 40.3539581298828, 14.5099296569824, 10.9320697784424, 3.24090218544006
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 2.0, , , , , , , , , 0.0, , , , , , , 40.8579635620117, 7.38203477859497, 
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, 0.331003159284592, 2.68166565895081, 0.218649342656136, 0.410376787185669, 0.668996870517731, 1.27210199832916, -0.696834981441498, 174.610855102539, 250.878265380859, -0.0789855942130089, 0.589623212814331, 76.2674102783203, -296.495697021484, 426.000579833984, 5.0, 74.2950134277344, 1.00120210647583, 722.496276855469, -33.6075096130371, 21.6274738311768, -126.155693054199, 0.0508296750485897, 55.2349853515625, 2.0, -14.2996301651001, 140.838241577148, 106.745971679688, 284.65087890625, 0.204258933663368, 181.258605957031, 33.7275161743164, 16.7164840698242, 9.20225429534912
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H, 0.178152441978455, 11.847975730896, 0.251303434371948, 0.769535183906555, 0.821847558021545, 9.41197395324707, -0.665702998638153, 285.531280517578, 85.5125503540039, -0.11092296987772, 0.230464816093445, -200.018737792969, -247.005004882812, 73.9744720458984, 0.0, 105.944625854492, 0.199368551373482, 320.9794921875, -41.157283782959, 12.7735595703125, -91.6496810913086, 0.0344260111451149, 53.9308433532715, 1.0, -15.2711563110352, 66.1023635864258, 31.7289047241211, 304.941467285156, 0.413545697927475, 27.4477729797363, 21.4155864715576, 3.86641407012939, 4.73955059051514
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3, 0.128139361739159, 3.77077031135559, 0.298031270503998, 0.459983915090561, 0.87186062335968, 2.30567955970764, -0.452140331268311, 188.683013916016, 221.511795043945, -0.0635747238993645, 0.540016114711761, 32.828784942627, -185.465621948242, 217.734603881836, 2.0, 77.3967971801758, 0.530807793140411, 403.200225830078, -26.0780220031738, 14.917010307312, -76.077033996582, 0.0363656729459763, 40.9950332641602, 0.0, -10.6970701217651, 52.5620994567871, 90.8629913330078, 357.632720947266, 0.320595443248749, 89.313606262207, 23.0555515289307, 11.7824487686157, 6.11888027191162
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2, 0.16561384499073, 4.54462909698486, 0.3285813331604, 0.234270438551903, 0.834386169910431, 2.03568768501282, -0.203628778457642, 90.4617385864258, 295.680603027344, -0.0475969314575195, 0.765729546546936, 205.218872070312, -78.6296920776367, 257.006744384766, 2.0, 34.9311065673828, 0.66557514667511, 335.636444091797, -18.3791904449463, 11.9130535125732, -30.3622531890869, 0.0308514554053545, 30.2922439575195, 0.0, -7.09698390960693, 63.9505233764648, 114.1748046875, 322.191833496094, 0.35540983080864, 99.2411880493164, 26.7791023254395, 18.178897857666, 4.60013437271118
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H, 0.30962797999382, 14.6283826828003, 0.254016548395157, 0.374904185533524, 0.690371990203857, 8.26608753204346, -0.321822792291641, 130.091796875, 216.908325195312, -0.0784923359751701, 0.625095784664154, 86.816520690918, -111.672546386719, 186.197006225586, 1.0, 45.1418685913086, 0.53659063577652, 297.869567871094, -27.2368488311768, 23.3137283325195, -38.7503852844238, 0.0671865120530128, 50.5505790710449, 1.0, -9.45118999481201, 107.440948486328, 75.2672119140625, 239.559173583984, 0.419312238693237, 64.6103820800781, 17.9247589111328, 7.51724195480347, 8.08986663818359
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3, 0.0, 7.94155263900757, 0.0946466848254204, 0.235309824347496, 1.0, 1.82996249198914, -0.0961590260267258, 89.2099075317383, 289.906890869141, -0.0206097606569529, 0.764690160751343, 200.696975708008, -36.4555015563965, 118.470039367676, 0.0, 33.8209762573242, 0.312489539384842, 154.925537109375, -7.81350612640381, 7.87613201141357, -13.8208932876587, 0.0207749474793673, 15.6896381378174, 0.0, -2.96223139762878, 0.0, 109.908569335938, 379.116790771484, 0.229195594787598, 44.9139823913574, 25.6951026916504, 17.5848979949951, 2.98597383499146
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3, 0.0281850043684244, 2.05940842628479, 0.202039510011673, 0.201072201132774, 0.97181499004364, 0.0890401378273964, -0.21819406747818, 107.369499206543, 426.615295410156, -0.021527299657464, 0.798927783966064, 319.245788574219, -116.512313842773, 462.942779541016, 2.0, 57.3336791992188, 0.866958737373352, 579.455078125, -11.4952507019043, 11.7467861175537, -62.2158050537109, 0.0219983533024788, 23.242036819458, 0.0, -6.13828897476196, 15.0503644943237, 227.806076049805, 518.934448242188, 0.296367108821869, 247.204406738281, 43.7766532897949, 35.4093475341797, 6.27260494232178
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2, , , , , , , , , , , , , , , 3.0, , , , , , , , , 3.0, , , , , , , 40.2346878051758, 18.0953121185303, 
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2, 0.434745371341705, 16.1839733123779, 0.23176221549511, 0.342885136604309, 0.565254628658295, 9.19793701171875, -0.312285780906677, 109.914703369141, 210.643692016602, -0.0984568521380424, 0.657114863395691, 100.728981018066, -100.105827331543, 191.845672607422, 2.0, 35.2340812683105, 0.598473370075226, 291.951507568359, -31.5611705780029, 25.0287837982178, -32.0897636413574, 0.0780787020921707, 56.5899543762207, 2.0, -10.1171979904175, 139.361282348633, 67.5236053466797, 181.197113037109, 0.420636683702469, 61.4977378845215, 12.6447582244873, 6.559241771698, 8.02318668365479
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3, 0.123065233230591, 13.5267238616943, 0.177729547023773, 0.207334995269775, 0.876934766769409, 4.18337297439575, -0.145367786288261, 62.9061965942383, 240.497451782227, -0.0460291653871536, 0.792665004730225, 177.591262817383, -44.1051177978516, 168.61882019043, 2.0, 19.0859699249268, 0.555757343769073, 212.723937988281, -13.9654178619385, 13.1969919204712, -13.3816537857056, 0.0434964820742607, 27.1624088287354, 1.0, -4.23715877532959, 37.3384437561035, 72.9678115844727, 266.065216064453, 0.51909738779068, 51.1595649719238, 14.9431371688843, 12.4148626327515, 4.00401544570923
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2, 0.0, 35.2299880981445, 0.147976875305176, 0.453697055578232, 1.0, 3.73839569091797, -0.139994025230408, 179.808395385742, 216.509796142578, -0.0579029396176338, 0.546302914619446, 36.7013931274414, -55.482177734375, 66.8068618774414, 0.0, 71.261344909668, 0.16856874525547, 122.289039611816, -22.9479885101318, 8.46609973907471, -21.9885959625244, 0.0213618744164705, 31.4140892028809, 0.0, -9.09470558166504, 0.0, 85.806770324707, 396.318206787109, 0.464115828275681, 26.4767742156982, 15.3807582855225, 9.13924217224121, 3.35526943206787
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3, 0.137363478541374, 16.9714488983154, 0.303332686424255, 0.223848387598991, 0.862636506557465, 4.85157585144043, -0.155389949679375, 75.4902572631836, 261.748077392578, -0.0459963902831078, 0.776151597499847, 186.257827758789, -52.4034461975098, 181.698974609375, 1.0, 25.4582080841064, 0.538785040378571, 234.102416992188, -15.5117464065552, 12.6912221908569, -17.6724510192871, 0.0376327969133854, 28.2029685974121, 1.0, -5.23115539550781, 46.3242301940918, 88.271484375, 290.914093017578, 0.559560000896454, 61.2758560180664, 19.3635158538818, 13.118483543396, 4.27996635437012
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H, 0.23644545674324, 25.2492961883545, 0.2759148478508, 0.466802388429642, 0.763554573059082, 17.2328186035156, -0.29179635643959, 167.287353515625, 191.081314086914, -0.0703338012099266, 0.533197581768036, 23.7939643859863, -104.570678710938, 119.444190979004, 2.0, 59.9505462646484, 0.33329975605011, 224.014862060547, -25.2054328918457, 19.4990062713623, -37.474853515625, 0.0544104650616646, 44.7044372558594, 0.0, -9.0328369140625, 84.7346420288086, 68.4775619506836, 273.634033203125, 0.407264024019241, 42.8050575256348, 15.4271717071533, 6.35282802581787, 6.98783302307129
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3, 0.0868018269538879, 0.566574275493622, 0.171093374490738, 0.152661085128784, 0.913198173046112, 0.67796266078949, -0.115656174719334, 60.2863616943359, 334.616912841797, -0.0279652699828148, 0.847338914871216, 274.33056640625, -45.6730041503906, 253.506088256836, 2.0, 23.8072814941406, 0.641944766044617, 299.179107666016, -11.0435771942139, 10.792103767395, -18.0364189147949, 0.0273284744471312, 21.8356819152832, 0.0, -4.36114501953125, 34.2783279418945, 132.141326904297, 360.624969482422, 0.400769293308258, 100.110389709473, 30.4110660552979, 23.7089328765869, 4.26183748245239
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3, 0.0, 15.2070455551147, 0.0950225442647934, 0.193124160170555, 1.0, 1.90029239654541, -0.076863668859005, 72.2802581787109, 301.988067626953, -0.0210275650024414, 0.806875824928284, 229.707824707031, -28.7676372528076, 120.191650390625, 0.0, 27.0522117614746, 0.321137636899948, 148.959289550781, -7.8699517250061, 8.15844058990479, -10.7668161392212, 0.0217983722686768, 16.028392791748, 0.0, -2.94547390937805, 0.0, 113.024574279785, 374.268341064453, 0.405542314052582, 44.9839286804199, 22.7951011657715, 17.5848979949951, 3.05344605445862
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29, 0.221506014466286, 9.78578853607178, 0.265375077724457, 0.223399639129639, 0.778494000434875, 1.4938782453537, -0.217907533049583, 105.810470581055, 367.827117919922, -0.05015904083848, 0.776600360870361, 262.016662597656, -103.209205627441, 358.784393310547, 2.0, 50.1158142089844, 0.757508277893066, 461.993591308594, -23.7572078704834, 15.8694677352905, -48.8837585449219, 0.0335055068135262, 39.6266746520996, 1.0, -11.2523059844971, 104.91357421875, 174.216751098633, 368.724029541016, 0.339877158403397, 169.933776855469, 29.4462738037109, 20.6357269287109, 7.51637649536133
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3, 0.177564054727554, 12.9952697753906, 0.225817576050758, 0.555982887744904, 0.822435915470123, 3.46191430091858, -0.536506116390228, 197.811752319336, 157.975738525391, -0.0945324599742889, 0.444017112255096, -39.8360176086426, -190.882171630859, 152.441665649414, 0.0, 70.3789520263672, 0.428462654352188, 343.323822021484, -33.6334686279297, 12.3673686981201, -67.9134902954102, 0.0347605496644974, 46.0008354187012, 1.0, -11.9663667678833, 63.1750717163086, 56.2057914733887, 292.612426757812, 0.370684623718262, 54.2368354797363, 22.2847576141357, 9.31524181365967, 4.40015506744385
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3, 0.133965402841568, 18.8999843597412, 0.321850091218948, 0.430982142686844, 0.86603456735611, 5.15486812591553, -0.281404703855515, 152.857971191406, 201.815582275391, -0.0721204802393913, 0.569017827510834, 48.9576148986816, -99.8068084716797, 131.773101806641, 1.0, 54.2146797180176, 0.37153348326683, 231.57991027832, -25.5792293548584, 14.5800428390503, -35.3988342285156, 0.0411083474755287, 40.1592712402344, 1.0, -9.07227611541748, 47.513988494873, 71.5786514282227, 307.159576416016, 0.600044727325439, 46.7364349365234, 14.9363441467285, 8.74565601348877, 5.17115592956543
InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3%2Ft23%3F%2C24-%2Fm0%2Fs1, 0.173041701316833, 1.72197163105011, 0.137503206729889, 0.475065112113953, 0.826958298683167, 0.618373572826385, -1.20874345302582, 371.424591064453, 410.414733886719, -0.0750695541501045, 0.524934887886047, 38.9901351928711, -945.043151855469, 1044.24865722656, 3.0, 290.394348144531, 1.33563077449799, 1989.29187011719, -58.692325592041, 26.5342178344727, -738.871887207031, 0.0339381992816925, 85.2265472412109, 0.0, -45.8879661560059, 135.290802001953, 320.878356933594, 646.548522949219, 0.121905036270618, 816.434631347656, 66.5182418823242, 34.9157600402832, 20.7454948425293
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3, 0.073354996740818, 15.4506702423096, 0.153220057487488, 0.154835358262062, 0.92664498090744, 0.573409140110016, -0.130939468741417, 92.0919952392578, 502.681701660156, -0.0254831407219172, 0.845164656639099, 410.589691162109, -77.8793487548828, 425.102325439453, 1.0, 54.7738952636719, 0.71472954750061, 502.981689453125, -15.1567010879517, 13.6946153640747, -46.3205871582031, 0.0230249185115099, 28.8513164520264, 0.0, -9.01480674743652, 43.6296195983887, 298.981842041016, 551.14404296875, 0.35413259267807, 252.839691162109, 41.0186195373535, 29.3813819885254, 8.14519691467285
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2, 0.294083416461945, 23.3165550231934, 0.162536129355431, 0.29894158244133, 0.705916583538055, 10.090184211731, -0.21181458234787, 127.719680786133, 299.519897460938, -0.0774547681212425, 0.701058387756348, 171.800216674805, -90.4955749511719, 212.224349975586, 2.0, 54.5669021606445, 0.496733814477921, 302.719940185547, -33.0917434692383, 16.519136428833, -38.6632919311523, 0.038664810359478, 49.6108818054199, 0.0, -14.1381025314331, 125.644073486328, 127.966758728027, 301.595520019531, 0.370631188154221, 90.6706390380859, 24.28151512146, 14.4384841918945, 7.05762910842896
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3, 0.101153634488583, 8.42989349365234, 0.242122560739517, 0.374919563531876, 0.898846387863159, 4.77777242660522, -0.328514575958252, 146.499420166016, 244.249542236328, -0.0440812855958939, 0.625080466270447, 97.7501068115234, -128.366729736328, 214.018005371094, 1.0, 57.244499206543, 0.54771226644516, 342.384735107422, -17.2247161865234, 19.0577659606934, -50.1591682434082, 0.0487724058330059, 36.2824821472168, 1.0, -6.73054027557373, 39.5256767272949, 95.4402542114258, 351.223297119141, 0.425906836986542, 83.627311706543, 25.0699291229248, 10.9320697784424, 7.44680261611938
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3, 0.135934010148048, 13.5348491668701, 0.276798814535141, 0.0978098884224892, 0.864066004753113, 7.58683919906616, -0.0741081088781357, 38.3694343566895, 353.916381835938, -0.0280149411410093, 0.902190089225769, 315.546936035156, -29.0715599060059, 268.153594970703, 1.0, 15.0517845153809, 0.683566868305206, 297.225158691406, -10.9898643493652, 15.5874309539795, -11.4043607711792, 0.0397348813712597, 26.5772953033447, 1.0, -4.31116771697998, 53.3249855041504, 138.836380004883, 338.960815429688, 0.52226310968399, 105.192848205566, 26.8842735290527, 19.6777267456055, 6.11472797393799
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3, 0.127249732613564, 0.362578570842743, 0.171554133296013, 0.156241402029991, 0.872750282287598, 0.378025144338608, -0.4135861992836, 108.796318054199, 587.538391113281, -0.0378971323370934, 0.843758583068848, 478.742095947266, -287.994415283203, 1555.27124023438, 7.0, 75.7586517333984, 2.23351097106934, 1843.26574707031, -26.389087677002, 25.2028293609619, -200.540512084961, 0.0361935570836067, 51.5919189453125, 0.0, -18.375638961792, 88.6084060668945, 409.123382568359, 607.726318359375, 0.143050521612167, 1082.98937988281, 66.9289245605469, 62.5690727233887, 17.5496044158936
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , , , , , , , , , , , 0.0, , , , , , , , , 0.0, , , , , , , 31.6251010894775, 17.9448986053467, 
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3, 0.0, 3.73672342300415, 0.0986850187182426, 0.239885166287422, 1.0, 1.64606857299805, -0.151566416025162, 99.9752655029297, 316.787719726562, -0.0156678073108196, 0.760114848613739, 216.812469482422, -63.1672706604004, 200.155685424805, 0.0, 41.6659889221191, 0.480262607336044, 263.322967529297, -6.52976226806641, 12.6305313110352, -26.3257808685303, 0.0303062684834003, 19.1602935791016, 0.0, -2.72136330604553, 0.0, 132.025405883789, 416.763000488281, 0.155320033431053, 83.41748046875, 31.788688659668, 17.4913120269775, 5.26393795013428
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3, 0.0178066808730364, 2.09174251556396, 0.232796147465706, 0.196501612663269, 0.982193291187286, 0.926986992359161, -0.18385361135006, 103.968086242676, 425.127258300781, -0.0137013746425509, 0.803498387336731, 321.1591796875, -97.2760925292969, 397.763580322266, 0.0, 55.009033203125, 0.75178050994873, 495.039672851562, -7.24933338165283, 11.7947092056274, -51.4683265686035, 0.0222922191023827, 19.0440425872803, 1.0, -3.8355884552002, 9.42143154144287, 224.932846069336, 519.673889160156, 0.3845494389534, 210.454849243164, 43.2050323486328, 26.236967086792, 6.24052572250366
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H, 0.393022000789642, 11.193151473999, 0.244030743837357, 0.410040318965912, 0.606977999210358, 8.84267711639404, -0.366143226623535, 125.972579956055, 181.247421264648, -0.0832165479660034, 0.589959681034088, 55.2748336791992, -112.486518859863, 161.843872070312, 0.0, 38.7012939453125, 0.526801228523254, 274.330383300781, -25.5657863616943, 21.0155582427979, -34.55810546875, 0.0684055685997009, 46.5813446044922, 2.0, -7.85432100296021, 120.744216918945, 55.6828308105469, 186.475784301758, 0.400645881891251, 49.7216758728027, 16.164758682251, 6.559241771698, 6.45639944076538
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3, 0.0493996776640415, 10.0615520477295, 0.154916271567345, 0.132127046585083, 0.950600326061249, 3.48189830780029, -0.100823260843754, 62.2322998046875, 408.771209716797, -0.0212670061737299, 0.867872953414917, 346.538909912109, -47.488109588623, 311.924377441406, 1.0, 29.3116321563721, 0.662254929542542, 359.412506103516, -10.0168352127075, 15.3309412002563, -22.3670673370361, 0.0325495265424252, 25.3477764129639, 1.0, -4.71796417236328, 23.2674198150635, 192.532669067383, 447.736083984375, 0.432430922985077, 146.91748046875, 30.9426536560059, 22.2973461151123, 7.2209267616272
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29, 0.222327381372452, 1.30710315704346, 0.202323764562607, 0.258887320756912, 0.777672588825226, 0.839890837669373, -0.362578362226486, 115.716423034668, 331.259582519531, -0.0511766374111176, 0.741112649440765, 215.543151855469, -162.063827514648, 463.937530517578, 2.0, 51.7224655151367, 1.03794729709625, 626.001342773438, -22.8747291564941, 18.7793617248535, -72.4386444091797, 0.0420142486691475, 41.6540908813477, 1.0, -10.2244548797607, 99.3750076293945, 148.065078735352, 347.600982666016, 0.240300014615059, 207.368942260742, 34.6278953552246, 21.5501041412354, 8.39392375946045
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2, 0.20551386475563, 18.1111621856689, 0.16896003484726, 0.271271795034409, 0.794486165046692, 6.8176417350769, -0.189796775579453, 102.361236572266, 274.97705078125, -0.0682080313563347, 0.728728234767914, 172.615829467773, -71.6175918579102, 192.389190673828, 2.0, 38.624813079834, 0.50985860824585, 264.006774902344, -25.7375030517578, 22.1528148651123, -27.0240612030029, 0.0587081015110016, 47.8903198242188, 2.0, -9.71174621582031, 77.5482482910156, 103.759376525879, 299.7900390625, 0.471571564674377, 72.5958099365234, 14.1479301452637, 9.61207008361816, 8.35910606384277
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3, 0.159486383199692, 25.1503295898438, 0.245790988206863, 0.356792598962784, 0.840513646602631, 3.69484210014343, -0.217692375183105, 115.444465637207, 208.11735534668, -0.0581803061068058, 0.643207371234894, 92.6728897094727, -70.4369430541992, 126.980102539062, 1.0, 37.3534202575684, 0.392444640398026, 197.417053222656, -18.8249263763428, 12.4027051925659, -22.7907047271729, 0.0383317954838276, 31.2276306152344, 0.0, -6.09102725982666, 51.603702545166, 67.3388290405273, 271.958129882812, 0.487374514341354, 41.0859146118164, 20.216344833374, 9.70365619659424, 4.01304197311401
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3, 0.0, 3.95485901832581, 0.0512381382286549, 0.212575554847717, 1.0, 1.10515522956848, -0.100832022726536, 86.4944610595703, 320.393615722656, -0.0144392093643546, 0.787424445152283, 233.899169921875, -41.0273475646973, 151.973907470703, 0.0, 35.1935653686523, 0.373502969741821, 193.001266479492, -5.87514209747314, 7.78685998916626, -16.6935405731201, 0.0191375967115164, 13.6620025634766, 0.0, -2.39052534103394, 0.0, 130.364349365234, 406.888092041016, 0.182692155241966, 61.8363723754883, 31.8822746276855, 21.9577255249023, 3.16838049888611
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3, 0.104303658008575, 0.415026158094406, 0.285148501396179, 0.309061199426651, 0.895696341991425, 3.21934533119202, -0.312804669141769, 136.994445800781, 306.265502929688, -0.0354175008833408, 0.690938830375671, 169.271041870117, -138.653778076172, 309.975128173828, 2.0, 60.7241477966309, 0.699307799339294, 448.62890625, -15.6991596221924, 18.3528022766113, -61.4596633911133, 0.0414041541516781, 34.0519638061523, 0.0, -6.95880842208862, 46.2336311340332, 135.755218505859, 397.026306152344, 0.3036068379879, 137.399551391602, 28.9655151367188, 15.9924840927124, 8.1350622177124
InChI%3D1S%2FC2H3N%2Fc1-2-3%2Fh1H3, 0.215195462107658, 62.6747741699219, 0.425096929073334, 0.215195462107658, 0.78480452299118, 21.3498554229736, -0.0565786100924015, 62.6747741699219, 228.571029663086, -0.0565786100924015, 0.78480452299118, 165.896255493164, -16.4782829284668, 60.0952796936035, 1.0, 18.2537651062012, 0.206338688731194, 76.5735626220703, -16.4782829284668, 12.2932319641113, -4.79923057556152, 0.0422091297805309, 28.7715148925781, 0.0, -4.79923057556152, 62.6747741699219, 66.5703506469727, 228.571029663086, 1.0, 17.5024967193604, 6.62037897109985, 3.93962097167969, 3.58035206794739
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3, 0.161553174257278, 19.7408275604248, 0.27290004491806, 0.202301368117332, 0.838446795940399, 3.86374926567078, -0.155513674020767, 66.7937240600586, 263.375671386719, -0.0506049804389477, 0.797698616981506, 196.581954956055, -51.3458557128906, 202.462890625, 2.0, 22.053243637085, 0.613209128379822, 253.808746337891, -16.708215713501, 14.108696937561, -16.9528312683105, 0.0427316911518574, 30.8169136047363, 2.0, -5.51654148101807, 53.339916229248, 86.9585952758789, 276.829498291016, 0.51308262348175, 66.847053527832, 16.2767238616943, 12.6852769851685, 4.65825986862183
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, 0.378191769123077, 11.8053779602051, 0.205735564231873, 0.368213951587677, 0.621808230876923, 4.41020202636719, -0.39215761423111, 127.908767700195, 219.467437744141, -0.0871074572205544, 0.631786048412323, 91.5586776733398, -136.226226806641, 233.738647460938, 2.0, 44.4324607849121, 0.67286890745163, 369.964874267578, -30.2590579986572, 18.6087818145752, -47.3217506408691, 0.053569532930851, 48.8678398132324, 2.0, -10.5112771987915, 131.37483215332, 76.2377700805664, 216.001388549805, 0.338392823934555, 81.1952438354492, 22.7851371765137, 11.158863067627, 6.46424770355225
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H, 0.269655287265778, 17.9126148223877, 0.294250011444092, 0.466693073511124, 0.730344712734222, 11.2482662200928, -0.34564396739006, 179.569869995117, 205.200942993164, -0.0714622065424919, 0.533306956291199, 25.6310768127441, -132.993713378906, 151.976684570312, 1.0, 69.0932464599609, 0.394979774951935, 284.970397949219, -27.4965724945068, 23.0660591125488, -51.1720962524414, 0.0599475279450417, 50.562629699707, 1.0, -10.5798788070679, 103.755485534668, 78.9553375244141, 281.015319824219, 0.482346028089523, 58.4761962890625, 16.4191722869873, 6.98282814025879, 8.87514591217041
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3, 0.0, 0.378723442554474, 0.136309921741486, 0.177321210503578, 1.0, 2.77421832084656, -0.0802609995007515, 65.3817443847656, 303.337524414062, -0.00893471483141184, 0.822678804397583, 237.955780029297, -29.5937786102295, 137.299850463867, 0.0, 24.1075096130371, 0.372369587421417, 166.893615722656, -3.2944016456604, 9.71325492858887, -10.9117965698242, 0.0263432264328003, 13.0076570510864, 0.0, -1.21470940113068, 0.0, 111.846389770508, 368.719268798828, 0.1672582924366, 50.6250991821289, 23.4151020050049, 15.3048982620239, 3.5814642906189
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H, 0.0, 18.2485771179199, 0.248479709029198, 0.651415348052979, 1.0, 1.4534695148468, -0.33643251657486, 238.048248291016, 127.384117126465, -0.0666123926639557, 0.348584651947021, -110.664131164551, -122.943328857422, 65.7892990112305, 0.0, 86.9905395507812, 0.180031388998032, 188.732620239258, -24.3423252105713, 8.37130737304688, -44.9274711608887, 0.0229079537093639, 32.7136344909668, 0.0, -8.89547443389893, 0.0, 46.5502815246582, 365.432373046875, 0.252347499132156, 24.041540145874, 18.1111717224121, 6.048828125, 3.05914688110352
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3, 0.198418706655502, 24.5433979034424, 0.347007542848587, 0.35576206445694, 0.80158132314682, 7.44622182846069, -0.223293170332909, 115.170051574707, 208.557708740234, -0.0583464279770851, 0.64423793554306, 93.3876571655273, -72.2862014770508, 130.900726318359, 0.0, 37.2837409973145, 0.404354363679886, 203.186935424805, -18.8883571624756, 13.8638143539429, -23.4010486602783, 0.0428255349397659, 32.7521705627441, 1.0, -6.11468553543091, 64.233642578125, 67.5159149169922, 259.494110107422, 0.57377564907074, 42.3761978149414, 18.4563446044922, 8.74565601348877, 4.48810148239136
InChI%3D1S%2FC3H8O%2Fc1-2-3-4%2Fh4H%2C2-3H2%2C1H3, 0.193167015910149, 21.3897361755371, 0.426643073558807, 0.219686239957809, 0.80683296918869, 11.7977733612061, -0.107990354299545, 61.6674766540527, 219.039566040039, -0.0445444099605083, 0.780313730239868, 157.372085571289, -30.3136520385742, 107.672470092773, 1.0, 17.3104953765869, 0.383575946092606, 137.986114501953, -12.5039291381836, 12.1341257095337, -8.50925540924072, 0.0432270057499409, 24.638053894043, 1.0, -3.50994086265564, 54.2233428955078, 61.4859466552734, 226.483703613281, 0.805009663105011, 30.2244186401367, 11.4163436889648, 8.74565601348877, 3.40613436698914
InChI%3D1S%2FC14H14NO4PS%2Fc1-2-18-20%2821%2C14-6-4-3-5-7-14%2919-13-10-8-12%289-11-13%2915%2816%2917%2Fh3-11H%2C2H2%2C1H3, 0.00907377526164055, 0.38228565454483, 0.15088726580143, 0.449726432561874, 0.990926206111908, 0.132994011044502, -0.588708221912384, 279.478424072266, 341.962524414062, -0.0327184796333313, 0.550273597240448, 62.4841079711914, -365.847381591797, 447.641326904297, 1.0, 173.679321289062, 0.720328032970428, 813.488708496094, -20.3326015472412, 19.3063049316406, -227.3525390625, 0.0310669969767332, 39.6389045715332, 0.0, -12.6355113983154, 5.63881540298462, 212.509506225586, 615.802124023438, 0.248583093285561, 278.182647705078, 44.813102722168, 26.7328987121582, 11.997727394104
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2, 0.309557020664215, 27.4120788574219, 0.191265404224396, 0.310483753681183, 0.690442979335785, 11.7594013214111, -0.186949357390404, 126.433792114258, 280.781677246094, -0.0813284441828728, 0.689516246318817, 154.347885131836, -76.1286697387695, 169.065048217773, 2.0, 51.4857940673828, 0.415173470973969, 245.193725585938, -33.1182022094727, 19.8851757049561, -31.0007724761963, 0.0488320738077164, 53.0033760070801, 0.0, -13.4862442016602, 126.05640411377, 114.338638305664, 281.159057617188, 0.436140477657318, 68.8459014892578, 18.0943431854248, 10.065655708313, 8.0975513458252
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3, 0.11743700504303, 8.4266996383667, 0.278763711452484, 0.0894957333803177, 0.88256299495697, 7.74553155899048, -0.0673349276185036, 33.3932571411133, 339.733520507812, -0.0199329126626253, 0.910504281520844, 306.340270996094, -25.1244659423828, 255.60920715332, 1.0, 12.4599180221558, 0.685046494007111, 280.733673095703, -7.43750333786011, 14.969651222229, -9.37461185455322, 0.0401194766163826, 22.407154083252, 1.0, -2.7751317024231, 43.8188934326172, 126.763679504395, 329.307891845703, 0.525565028190613, 95.374641418457, 26.8842735290527, 19.6777267456055, 5.58557796478271
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3, 0.190179899334908, 24.2704677581787, 0.28706431388855, 0.283487886190414, 0.809820115566254, 6.26789426803589, -0.215072676539421, 108.705009460449, 274.750579833984, -0.0547326765954494, 0.716512143611908, 166.045562744141, -82.470817565918, 208.443969726562, 0.0, 41.6835441589355, 0.543593525886536, 290.914794921875, -20.9875507354736, 14.1024188995361, -31.6238975524902, 0.0367771908640862, 35.0899696350098, 1.0, -8.0477933883667, 72.9255447387695, 105.354637145996, 310.530029296875, 0.475043147802353, 79.9290084838867, 27.7371025085449, 15.3048982620239, 5.4076509475708
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H, 0.0, 8.64759826660156, 0.198917925357819, 0.873312771320343, 1.0, 0.713149845600128, -0.781439781188965, 361.645721435547, 52.4621772766113, -0.107766412198544, 0.126687213778496, -309.183532714844, -323.600372314453, 46.9431228637695, 0.0, 149.760345458984, 0.113359645009041, 370.543487548828, -44.6269226074219, 4.4987006187439, -134.005462646484, 0.0108635956421494, 49.1256217956543, 0.0, -18.4803600311279, 0.0, 21.7250003814697, 414.107879638672, 0.142810046672821, 19.4395179748535, 23.1747932434082, 4.86520719528198, 1.86294746398926
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H, 0.244760826230049, 11.3390026092529, 0.248917564749718, 0.472865432500839, 0.755239188671112, 5.46802043914795, -0.414229035377502, 184.225296020508, 205.368209838867, -0.0871879234910011, 0.527134597301483, 21.1429100036621, -161.380935668945, 179.902084350586, 1.0, 71.7729721069336, 0.461768716573715, 341.283020019531, -33.967845916748, 21.6865310668945, -62.8729667663574, 0.0556645095348358, 55.6543769836426, 1.0, -13.2336521148682, 95.3572311401367, 80.0101165771484, 294.236267089844, 0.4108926653862, 70.0886840820312, 19.4379653930664, 6.84403514862061, 8.44893169403076
InChI%3D1S%2FC6H14O2%2Fc1-5%287%294-6%282%2C3%298%2Fh5%2C7-8H%2C4H2%2C1-3H3, 0.244789317250252, 7.03171014785767, 0.23552143573761, 0.217351749539375, 0.755210697650909, 4.39742279052734, -0.194251701235771, 73.3945159912109, 264.281707763672, -0.0513806417584419, 0.782648265361786, 190.887191772461, -65.5941848754883, 236.193969726562, 2.0, 24.7835826873779, 0.699468731880188, 301.788146972656, -17.3500213623047, 14.9564161300659, -22.1495952606201, 0.0442921780049801, 32.3064384460449, 2.0, -5.85868978500366, 82.6595306396484, 89.2416458129883, 255.016693115234, 0.439341247081757, 79.7570877075195, 21.4991016387939, 15.3048982620239, 5.05042600631714
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H, 0.0, 11.2921686172485, 0.217010170221329, 0.765321612358093, 1.0, 0.0, -0.536673307418823, 327.025756835938, 100.279243469238, -0.0809396132826805, 0.234678372740746, -226.746505737305, -229.323196411133, 70.319709777832, 0.0, 139.73974609375, 0.164565622806549, 299.642913818359, -34.5858993530273, 6.39753818511963, -97.9909515380859, 0.0149718308821321, 40.9834403991699, 0.0, -14.7787284851074, 0.0, 42.8498229980469, 427.304992675781, 0.162995100021362, 30.0479640960693, 30.2807579040527, 11.7192420959473, 2.73370003700256
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3, 0.0245113354176283, 5.25590658187866, 0.0829982757568359, 0.0746970623731613, 0.975488662719727, 1.77733683586121, -0.0506836250424385, 28.5532245635986, 353.700408935547, -0.012342082336545, 0.925302922725677, 325.147186279297, -19.3739986419678, 239.993606567383, 1.0, 10.9145736694336, 0.627838671207428, 259.367614746094, -4.71780586242676, 11.2119483947754, -7.40578126907349, 0.0293311774730682, 15.9297542572021, 0.0, -1.80339825153351, 9.36954689025879, 135.203262329102, 372.884063720703, 0.560956358909607, 91.7384262084961, 26.8842735290527, 21.5937252044678, 4.28580808639526
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2, 0.126704305410385, 22.9248828887939, 0.236114040017128, 0.151598080992699, 0.873295664787292, 6.08888387680054, -0.0891160741448402, 54.0075187683105, 302.247131347656, -0.0388781763613224, 0.84840190410614, 248.239608764648, -31.7480163574219, 177.674270629883, 1.0, 19.2404308319092, 0.498728275299072, 209.422286987305, -13.8505306243896, 11.788405418396, -11.310378074646, 0.0330898277461529, 25.63893699646, 0.0, -4.93431615829468, 45.1389999389648, 107.676948547363, 311.115661621094, 0.507873058319092, 63.2972869873047, 27.7371025085449, 16.2628974914551, 4.19967412948608
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H, , , , , , , , , , , , , , , 2.0, , , , , , , , , 1.0, , , , , , , 23.2051372528076, 13.4948625564575, 
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3, 0.102801240980625, 16.5665740966797, 0.212869361042976, 0.613394021987915, 0.897198736667633, 0.241000354290009, -0.465516716241837, 255.231216430664, 160.865447998047, -0.0876462534070015, 0.386605948209763, -94.3657684326172, -193.699951171875, 122.083923339844, 1.0, 106.200859069824, 0.293402791023254, 315.783874511719, -36.4693145751953, 9.54715156555176, -80.597900390625, 0.0229445528239012, 46.0164642333984, 0.0, -15.1747598648071, 42.7752532958984, 66.9355773925781, 373.321411132812, 0.38729339838028, 50.798713684082, 24.7559642791748, 7.68403482437134, 3.97253799438477
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29, 0.25203675031662, 6.99588346481323, 0.158806562423706, 0.382454812526703, 0.74796324968338, 3.80120277404785, -0.528568089008331, 169.26741027832, 273.314086914062, -0.0635160878300667, 0.617545187473297, 104.046661376953, -233.934463500977, 377.731201171875, 2.0, 74.9146270751953, 0.853472650051117, 611.665649414062, -28.1110439300537, 23.9103507995605, -103.535064697266, 0.0540247410535812, 52.0213928222656, 2.0, -12.4414281845093, 111.546806335449, 120.963752746582, 331.034698486328, 0.260224342346191, 167.176834106445, 32.9187240600586, 13.3452768325806, 10.5822782516479
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H, 0.0244269296526909, 3.52757692337036, 0.157588109374046, 0.542707443237305, 0.975573062896729, 0.381606876850128, -0.540285229682922, 253.725402832031, 213.792419433594, -0.0571530908346176, 0.457292556762695, -39.9329872131348, -252.592956542969, 212.83821105957, 0.0, 118.621147155762, 0.455251544713974, 465.43115234375, -26.7200889587402, 13.9892826080322, -118.09171295166, 0.0299224592745304, 40.7093734741211, 0.0, -12.4921178817749, 11.4200248718262, 99.9517669677734, 456.097808837891, 0.308893978595734, 99.5056533813477, 32.1403427124023, 12.3376560211182, 6.54023885726929
InChI%3D1S%2FC8H12O2%2Fc1-8%282%294-6%289%293-7%2810%295-8%2Fh3-5H2%2C1-2H3, 0.272248983383179, 18.2338104248047, 0.190567582845688, 0.302293956279755, 0.727751016616821, 0.395544171333313, -0.222801491618156, 100.304183959961, 231.505889892578, -0.0830858647823334, 0.697706043720245, 131.201705932617, -73.9277801513672, 170.628143310547, 2.0, 33.2819366455078, 0.514234364032745, 244.555923461914, -27.5687274932861, 7.50063896179199, -24.5299816131592, 0.0226052179932594, 35.0693664550781, 0.0, -9.14758205413818, 90.3349609375, 76.8159866333008, 241.475112915039, 0.405226320028305, 56.616138458252, 23.6855163574219, 15.0344839096069, 2.48878765106201
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3, 0.111611731350422, 3.79985594749451, 0.128366842865944, 0.310004025697708, 0.888388276100159, 2.02655601501465, -0.361753851175308, 170.224639892578, 378.879974365234, -0.0428901985287666, 0.689995944499969, 208.655319213867, -198.640716552734, 442.12744140625, 1.0, 93.4711380004883, 0.805178880691528, 640.768127441406, -23.5512046813965, 19.4115715026855, -109.074531555176, 0.0353513173758984, 42.962776184082, 0.0, -12.9320755004883, 61.2865180969238, 208.044738769531, 487.818084716797, 0.265791296958923, 242.774215698242, 43.5262756347656, 22.5517253875732, 10.6589832305908
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3, 0.167950168251991, 19.2613506317139, 0.322068750858307, 0.321353614330292, 0.83204984664917, 6.98944854736328, -0.217302411794662, 110.672981262207, 233.723266601562, -0.046815313398838, 0.678646385669708, 123.050285339355, -74.838134765625, 158.045928955078, 0.0, 38.1153602600098, 0.458907216787338, 232.884063720703, -16.1230182647705, 13.8088827133179, -25.7739734649658, 0.0400959141552448, 29.9319000244141, 1.0, -5.55270671844482, 57.8414077758789, 80.4934158325195, 286.554840087891, 0.53296959400177, 54.4304237365723, 21.5499305725098, 10.9320697784424, 4.75572776794434
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3, 0.224879443645477, 4.01427459716797, 0.213865876197815, 0.418247580528259, 0.775120556354523, 0.443902343511581, -0.57847273349762, 182.849578857422, 254.330673217773, -0.0814508944749832, 0.581752419471741, 71.4811019897461, -252.896850585938, 351.761413574219, 4.0, 79.9382247924805, 0.804614126682281, 604.658264160156, -35.6087226867676, 10.2006425857544, -110.561508178711, 0.0233328063040972, 45.8093643188477, 0.0, -15.5674304962158, 98.3128509521484, 111.188346862793, 338.867401123047, 0.226982742547989, 153.783142089844, 25.0427227020264, 18.1932773590088, 4.4595193862915
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2, 0.150059551000595, 7.21584558486938, 0.179841175675392, 0.150059551000595, 0.849940419197083, 4.59113740921021, -0.0986746475100517, 39.6429710388184, 224.538619995117, -0.0493373237550259, 0.849940419197083, 184.895660400391, -26.0680255889893, 147.649841308594, 2.0, 10.4729442596436, 0.558895289897919, 173.717880249023, -13.0340127944946, 16.4763603210449, -6.88669300079346, 0.0623675547540188, 29.5103740692139, 2.0, -3.44334650039673, 39.6429710388184, 59.3189735412598, 224.538619995117, 0.5, 39.0063743591309, 11.0543441772461, 7.42565584182739, 4.3527512550354
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2, 0.167156398296356, 37.7768745422363, 0.33529144525528, 0.424344420433044, 0.832843601703644, 17.3456420898438, -0.179634943604469, 136.206893920898, 184.775024414062, -0.0675384849309921, 0.575655579566956, 48.5681381225586, -57.6595726013184, 78.2196044921875, 1.0, 43.7199478149414, 0.243688508868217, 135.879180908203, -21.6786327362061, 16.1392688751221, -18.5076808929443, 0.0502809248864651, 37.8179016113281, 0.0, -6.95844888687134, 53.654182434082, 59.3094444274902, 267.327728271484, 0.704080760478973, 25.1070785522461, 8.74917221069336, 5.33082818984985, 5.18041324615479
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29, 0.231960818171501, 7.31969165802002, 0.204176470637321, 0.33943447470665, 0.768039166927338, 1.72726905345917, -0.504666030406952, 155.595794677734, 302.801361083984, -0.0634670034050941, 0.660565555095673, 147.20556640625, -231.337478637695, 450.200500488281, 4.0, 71.3246688842773, 0.982118844985962, 681.537963867188, -29.0930938720703, 17.3180541992188, -106.044441223145, 0.0377795845270157, 46.4111480712891, 1.0, -13.3361921310425, 106.330184936523, 138.803283691406, 352.066986083984, 0.217999920248985, 206.370620727539, 29.5943088531494, 22.6656913757324, 7.93854665756226
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2, 0.0977545008063316, 5.05766344070435, 0.175796866416931, 0.433634012937546, 0.90224552154541, 0.464400261640549, -0.479433506727219, 214.446868896484, 280.087371826172, -0.0567457750439644, 0.566366016864777, 65.640510559082, -237.096282958984, 309.669616699219, 2.0, 106.051322937012, 0.626184344291687, 546.765869140625, -28.0627307891846, 20.7550888061523, -117.252235412598, 0.0419689603149891, 48.8178176879883, 1.0, -13.8779811859131, 48.3429489135742, 138.512802124023, 446.191314697266, 0.273009747266769, 153.142227172852, 33.6299285888672, 11.6500701904297, 10.2641019821167
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2, 0.193200722336769, 12.0750389099121, 0.0938867479562759, 0.193200722336769, 0.806799292564392, 0.280498087406158, -0.145274505019188, 48.3286323547363, 201.818634033203, -0.072637252509594, 0.806799292564392, 153.489990234375, -36.3400192260742, 151.754608154297, 2.0, 12.0892753601074, 0.606661081314087, 188.094619750977, -18.1700096130371, 12.0008039474487, -9.09035587310791, 0.047974955290556, 30.1708126068115, 0.0, -4.54517793655396, 48.3286323547363, 50.4843788146973, 201.818634033203, 0.5, 37.9609985351562, 13.978343963623, 12.5776557922363, 3.00196814537048
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3, 0.194031596183777, 8.74640846252441, 0.200389608740807, 0.333917498588562, 0.805968403816223, 0.825559735298157, -0.361456304788589, 130.633926391602, 260.582244873047, -0.0546422675251961, 0.666082501411438, 129.948318481445, -141.407562255859, 282.072967529297, 4.0, 51.1061058044434, 0.721015632152557, 423.480529785156, -21.3769397735596, 10.4982681274414, -55.3209228515625, 0.0268349535763264, 31.875207901001, 0.0, -8.36300468444824, 75.9083023071289, 101.943992614746, 315.307891845703, 0.258083432912827, 110.351509094238, 28.7855167388916, 20.1344833374023, 4.10709238052368
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3, 0.0963488221168518, 17.3560161590576, 0.192901566624641, 0.225849255919456, 0.903651177883148, 4.28444719314575, -0.0980486050248146, 66.967658996582, 229.547210693359, -0.0311846174299717, 0.774150729179382, 162.579544067383, -29.0728702545166, 99.6540145874023, 1.0, 19.8569068908691, 0.336084365844727, 128.72688293457, -9.24670314788818, 10.9083366394043, -8.62053871154785, 0.036788497120142, 20.1550388336182, 0.0, -2.7417848110199, 28.5688591003418, 68.0641632080078, 267.946014404297, 0.607515275478363, 29.5488967895508, 16.3275508880615, 8.97244930267334, 3.23448395729065
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H, 0.0, 11.5391521453857, 0.254047274589539, 0.50890189409256, 1.0, 1.67778337001801, -0.253210037946701, 168.371170043945, 162.480743408203, -0.0469795353710651, 0.49109810590744, -5.8904128074646, -83.7750244140625, 80.8441848754883, 0.0, 55.7059211730957, 0.24435156583786, 164.619201660156, -15.5432691574097, 10.4519157409668, -27.7171268463135, 0.0315909199416637, 25.9951858520508, 0.0, -5.14252042770386, 0.0, 53.7570686340332, 330.851898193359, 0.254671931266785, 26.7474517822266, 16.5979652404785, 6.72203493118286, 3.45803642272949
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2, 0.250652998685837, 25.4400825500488, 0.371335417032242, 0.382932513952255, 0.749347031116486, 11.9852466583252, -0.216352924704552, 105.04354095459, 169.269927978516, -0.0951370000839233, 0.617067515850067, 64.2263870239258, -59.3485221862793, 95.6357727050781, 1.0, 28.8148593902588, 0.3486368060112, 154.984298706055, -26.0973606109619, 14.6066217422485, -16.2800998687744, 0.0532479174435139, 40.7039794921875, 1.0, -7.15885734558105, 68.7574920654297, 46.4330215454102, 205.55598449707, 0.697343468666077, 26.2341804504395, 9.83596515655518, 5.88603496551514, 4.00679302215576
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2, 0.245663210749626, 25.9821681976318, 0.312619924545288, 0.519637227058411, 0.754336774349213, 13.2783231735229, -0.348729103803635, 183.456008911133, 169.590301513672, -0.104030534625053, 0.480362772941589, -13.8656969070435, -123.117530822754, 113.812240600586, 1.0, 64.7684631347656, 0.322371989488602, 236.929763793945, -36.727596282959, 15.8293447494507, -43.4661903381348, 0.0448364540934563, 52.556941986084, 1.0, -12.9665422439575, 86.7304916381836, 59.8732299804688, 266.315826416016, 0.587085962295532, 40.1809921264648, 16.1827583312988, 9.13924217224121, 5.58849143981934
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, 0.142329350113869, 17.0416049957275, 0.396946519613266, 0.732254981994629, 0.857670664787292, 15.4989414215088, -0.401036143302917, 335.090911865234, 122.524139404297, -0.0478509925305843, 0.267744988203049, -212.566772460938, -183.520172119141, 67.103141784668, 0.0, 153.342651367188, 0.14663664996624, 250.623306274414, -21.8973350524902, 13.4345254898071, -83.9815979003906, 0.0293576996773481, 35.331859588623, 1.0, -10.0205497741699, 65.1320571899414, 56.0688934326172, 392.483001708984, 0.653269469738007, 30.7074069976807, 29.4123783111572, 14.0496206283569, 6.14784097671509
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H, 0.358786165714264, 16.9739608764648, 0.222823843359947, 0.621807754039764, 0.641213834285736, 7.19680690765381, -0.606734156608582, 236.445465087891, 143.809478759766, -0.121299065649509, 0.378192275762558, -92.635986328125, -230.713653564453, 140.323318481445, 0.0, 89.9095611572266, 0.369024306535721, 371.036987304688, -46.124568939209, 19.5049591064453, -87.7300109863281, 0.0512944236397743, 65.6295318603516, 2.0, -17.5390968322754, 136.430221557617, 54.6842651367188, 243.824737548828, 0.366105407476425, 53.3586349487305, 19.1911716461182, 5.21282815933228, 7.41685676574707
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3, 0.101331233978271, 13.8755989074707, 0.222106233239174, 0.141488716006279, 0.898668766021729, 2.34694027900696, -0.120647549629211, 60.2776412963867, 365.746704101562, -0.0312477387487888, 0.85851126909256, 305.469055175781, -51.3987922668457, 311.872528076172, 2.0, 25.6797428131104, 0.732053279876709, 363.271301269531, -13.3122978210449, 13.6661748886108, -21.8971366882324, 0.0320783890783787, 26.9784736633301, 0.0, -5.67136287689209, 43.1695747375488, 155.817001342773, 382.854766845703, 0.333715349435806, 132.865280151367, 30.4110660552979, 23.7089328765869, 5.82212352752686
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H, 0.0977958664298058, 4.49629878997803, 0.225426197052002, 0.66581517457962, 0.902204155921936, 5.72110557556152, -0.896064519882202, 433.376708984375, 217.519714355469, -0.0761397927999496, 0.33418482542038, -215.856994628906, -583.245239257812, 292.741455078125, 1.0, 282.083374023438, 0.449751228094101, 875.986694335938, -49.5591201782227, 23.5567646026611, -379.632232666016, 0.0361912623047829, 73.1158828735352, 1.0, -32.2578544616699, 63.6549835205078, 141.582809448242, 587.241455078125, 0.277961194515228, 190.544372558594, 42.3431358337402, 11.9388628005981, 15.3330144882202
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3, 0.0638307183980942, 11.7754688262939, 0.179938569664955, 0.0977379828691483, 0.936169266700745, 3.97264862060547, -0.064210370182991, 35.8978004455566, 331.388275146484, -0.0227993000298738, 0.902262032032013, 295.490478515625, -23.5835762023926, 217.710296630859, 1.0, 13.1847629547119, 0.592754006385803, 241.293869018555, -8.37386512756348, 12.8737478256226, -8.66191959381104, 0.0350510068237782, 21.2476139068604, 1.0, -3.07560420036316, 23.4441356658936, 121.714302062988, 343.841949462891, 0.502277791500092, 79.9619598388672, 24.7554817199707, 17.9245185852051, 4.72834825515747
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3, 0.245079964399338, 11.3306112289429, 0.201584324240685, 0.334290713071823, 0.754920065402985, 1.32891845703125, -0.361601591110229, 137.686721801758, 274.190490722656, -0.0786949470639229, 0.665709316730499, 136.503768920898, -148.935455322266, 296.59130859375, 1.0, 56.7100219726562, 0.720096409320831, 445.526763916016, -32.412654876709, 15.4089136123657, -61.3431167602539, 0.0374114252626896, 47.8215713500977, 1.0, -13.3500337600708, 100.942848205566, 112.932807922363, 310.934356689453, 0.332659155130386, 122.159194946289, 24.9139308929443, 13.8060703277588, 6.34658002853394
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3, 0.183878794312477, 34.4025497436523, 0.254211097955704, 0.216099247336388, 0.816121220588684, 2.39038419723511, -0.101741045713425, 62.8550071716309, 228.006744384766, -0.0577546022832394, 0.783900737762451, 165.151748657227, -29.5925788879395, 107.347183227539, 1.0, 18.2821178436279, 0.369065999984741, 136.939758300781, -16.79860496521, 8.73991584777832, -8.60734939575195, 0.0300483498722315, 25.5385208129883, 0.0, -4.88607168197632, 53.4833068847656, 66.3184432983398, 237.378448486328, 0.64323902130127, 31.2231903076172, 16.2699298858643, 11.8900699615479, 2.54210734367371
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H, 0.138301700353622, 11.1154546737671, 0.213520795106888, 0.358318448066711, 0.8616983294487, 4.37814140319824, -0.323759078979492, 163.485153198242, 292.771453857422, -0.0501460917294025, 0.641681551933289, 129.28630065918, -147.717224121094, 264.534027099609, 2.0, 74.5911865234375, 0.579792201519012, 412.251251220703, -22.879487991333, 20.2236442565918, -67.3969573974609, 0.0443251505494118, 43.1031303405762, 0.0, -10.4389181137085, 63.1010627746582, 133.578918457031, 393.155548095703, 0.31835675239563, 120.695404052734, 29.023136138916, 12.1168632507324, 9.22717189788818
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1, 0.16543735563755, 4.80298185348511, 0.183492049574852, 0.183695092797279, 0.834562659263611, 2.72371244430542, -0.265419691801071, 106.612648010254, 473.765655517578, -0.0330594517290592, 0.816304922103882, 367.153015136719, -154.043823242188, 684.540466308594, 2.0, 61.8756675720215, 1.17947292327881, 838.584289550781, -19.1869888305664, 24.3333034515381, -89.403694152832, 0.0419266261160374, 43.5202941894531, 1.0, -11.1357126235962, 96.0162506103516, 274.963317871094, 484.362060546875, 0.229145035147667, 397.292449951172, 56.807788848877, 33.7542114257812, 14.1225214004517
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B, 0.0, 36.4689674377441, 0.231378927826881, 0.493072152137756, 1.0, 11.5423889160156, -0.174783125519753, 185.321762084961, 190.529449462891, -0.0684068128466606, 0.506927847862244, 5.20768070220947, -65.6924514770508, 67.538459777832, 0.0, 69.6534118652344, 0.179694667458534, 133.230911254883, -25.7107830047607, 11.0389394760132, -24.6905879974365, 0.029370503500104, 36.7497215270996, 0.0, -9.66342830657959, 0.0, 71.610725402832, 375.851196289062, 0.476484477519989, 25.3844108581543, 12.3071718215942, 5.21282815933228, 4.14899873733521
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H, 0.240047976374626, 7.09376573562622, 0.179367944598198, 0.737429797649384, 0.759952008724213, 5.54724502563477, -0.89413195848465, 307.752166748047, 109.578620910645, -0.118987992405891, 0.262570172548294, -198.173538208008, -373.148773193359, 132.863830566406, 0.0, 128.434448242188, 0.318365752696991, 506.012603759766, -49.6573486328125, 18.7093601226807, -155.726470947266, 0.0448310077190399, 68.3667068481445, 2.0, -20.7235412597656, 100.179412841797, 45.7305297851562, 317.1513671875, 0.293390810489655, 55.4481620788574, 22.217586517334, 3.86641407012939, 7.80799150466919
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3, 0.0, 26.2468166351318, 0.0989908128976822, 0.205200523138046, 1.0, 2.35850024223328, -0.0945556908845901, 95.3377838134766, 369.270111083984, -0.0274221375584602, 0.794799447059631, 273.932312011719, -43.9313201904297, 170.158386230469, 0.0, 44.2946853637695, 0.366240859031677, 214.089706420898, -12.7405414581299, 10.8418521881104, -20.4108371734619, 0.0233354885131121, 23.5823936462402, 0.0, -5.91935586929321, 0.0, 171.565795898438, 464.607879638672, 0.310888767242432, 79.0569229125977, 25.3718948364258, 17.6881046295166, 5.03720998764038
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3, 0.173955917358398, 10.1034374237061, 0.166586115956306, 0.173955917358398, 0.826044082641602, 3.88054323196411, -0.123619675636292, 55.6125640869141, 264.080871582031, -0.0602689683437347, 0.826044082641602, 208.468307495117, -39.5203971862793, 187.665893554688, 2.0, 17.7789707183838, 0.587018251419067, 227.186279296875, -19.2675933837891, 15.8614778518677, -12.6344118118286, 0.0496146492660046, 35.1290702819824, 1.0, -6.15972328186035, 55.6125640869141, 84.424919128418, 264.080871582031, 0.538345456123352, 59.9955520629883, 13.1831369400024, 11.0948629379272, 5.07081031799316
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H, 0.0, 23.065408706665, 0.183834508061409, 0.653048396110535, 1.0, 1.03486120700836, -0.264758169651031, 201.966613769531, 107.300834655762, -0.0675682052969933, 0.346951603889465, -94.665771484375, -81.8810806274414, 43.5017852783203, 0.0, 62.4616966247559, 0.140660732984543, 125.382865905762, -20.8966464996338, 6.96605491638184, -25.3231525421143, 0.0225243717432022, 27.8627014160156, 0.0, -6.4626522064209, 0.0, 33.1846542358398, 309.267456054688, 0.321488827466965, 13.4536867141724, 17.5871715545654, 5.21282815933228, 2.15437388420105
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3, 0.0467203557491302, 9.33600234985352, 0.144845172762871, 0.114996761083603, 0.953279674053192, 3.22029328346252, -0.0938528925180435, 56.8351097106934, 437.397125244141, -0.019187593832612, 0.885003209114075, 380.562042236328, -46.3851280212402, 356.975158691406, 1.0, 28.0897445678711, 0.72228217124939, 403.360290527344, -9.48312759399414, 15.6787061691284, -22.9250259399414, 0.0317233577370644, 25.1618328094482, 1.0, -4.68686723709106, 23.090705871582, 216.175765991211, 471.141540527344, 0.404318630695343, 176.428634643555, 34.0362396240234, 24.4837608337402, 7.7489218711853
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3, 0.0251530129462481, 5.87181806564331, 0.115164667367935, 0.142062202095985, 0.974846959114075, 0.0, -0.0790465921163559, 50.0232124328613, 302.098693847656, -0.0133327841758728, 0.857937812805176, 252.075485229492, -27.8340358734131, 168.094482421875, 1.0, 17.6142692565918, 0.47737580537796, 195.928512573242, -4.69476509094238, 8.05161380767822, -9.80097389221191, 0.0228659845888615, 12.7463788986206, 0.0, -1.65312969684601, 8.85692691802979, 106.375564575195, 343.264984130859, 0.662963390350342, 59.1897468566895, 25.550687789917, 19.4073123931885, 2.83514952659607
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2, 0.102624781429768, 15.9913320541382, 0.180824369192123, 0.488659143447876, 0.897375226020813, 1.22832345962524, -0.34187987446785, 176.142684936523, 184.318542480469, -0.0675965398550034, 0.511340856552124, 8.17587184906006, -123.234436035156, 128.954513549805, 1.0, 63.4926071166992, 0.357748627662659, 252.188949584961, -24.365930557251, 15.661153793335, -44.4212379455566, 0.0434475392103195, 40.0270843505859, 1.0, -8.78297328948975, 36.9922523498535, 66.4396896362305, 323.468963623047, 0.43228867650032, 46.4831008911133, 18.3647575378418, 7.15524196624756, 5.64523887634277
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2, 0.354942232370377, 18.1450023651123, 0.270037800073624, 0.336644172668457, 0.645057797431946, 1.37575662136078, -0.355815887451172, 117.901641845703, 232.324630737305, -0.0946542620658875, 0.663355827331543, 114.422996520996, -124.616073608398, 245.555389404297, 3.0, 41.2922515869141, 0.701133549213409, 370.171478271484, -33.1504096984863, 17.8631420135498, -43.6438217163086, 0.0510045737028122, 51.0135536193848, 1.0, -11.6101455688477, 124.310096740723, 81.3661956787109, 225.91618347168, 0.372160762548447, 85.9999542236328, 16.5403442382812, 11.6196556091309, 6.25614213943481
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H, 0.448627054691315, 12.3137226104736, 0.198836371302605, 0.457126408815384, 0.551372945308685, 3.57611680030823, -0.501305937767029, 156.99592590332, 186.445022583008, -0.114399127662182, 0.542873620986938, 29.4490928649902, -172.168975830078, 204.464218139648, 1.0, 53.9188270568848, 0.595340251922607, 376.633178710938, -39.2893409729004, 22.7987594604492, -59.1298751831055, 0.0663833469152451, 62.0881004333496, 2.0, -13.4935684204102, 154.076889038086, 64.0328521728516, 189.364044189453, 0.328806936740875, 70.2213821411133, 18.7267570495605, 7.51724195480347, 7.83002710342407
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3, 0.0, 4.71219968795776, 0.140554934740067, 0.276179671287537, 1.0, 2.75489544868469, -0.121881596744061, 91.1696395874023, 238.940246582031, -0.0165209136903286, 0.723820328712463, 147.770599365234, -40.2343215942383, 105.447364807129, 0.0, 30.0959987640381, 0.319431096315384, 145.681686401367, -5.45371675491333, 10.560583114624, -13.2817468643188, 0.0319911129772663, 16.0142993927002, 0.0, -1.80032575130463, 0.0, 78.8765335083008, 330.109893798828, 0.139904662966728, 34.8092155456543, 20.7479305267334, 10.9320697784424, 3.48615288734436
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3, 0.0, 1.59977436065674, 0.149598017334938, 0.258488684892654, 1.0, 3.32596158981323, -0.107177816331387, 89.8488006591797, 257.743988037109, -0.0131920240819454, 0.741511344909668, 167.89518737793, -37.2542381286621, 106.869049072266, 0.0, 31.2307929992676, 0.307454735040665, 144.123291015625, -4.58545255661011, 10.3325071334839, -12.9493036270142, 0.0297258980572224, 14.9179601669312, 0.0, -1.59387016296387, 0.0, 89.5899505615234, 347.5927734375, 0.141303911805153, 37.1469078063965, 20.7479305267334, 10.9320697784424, 3.59150505065918
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3, 0.0797253921627998, 2.24821877479553, 0.0740679726004601, 0.11337124556303, 0.920274615287781, 0.20964041352272, -0.207243055105209, 66.8656005859375, 522.927673339844, -0.0284080058336258, 0.886628746986389, 456.062072753906, -122.230560302734, 955.913696289062, 2.0, 39.436882019043, 1.62076056003571, 1078.14428710938, -16.7548503875732, 26.6495265960693, -72.0907669067383, 0.0451845191419125, 43.4043769836426, 1.0, -9.88189888000488, 47.0215034484863, 308.419250488281, 542.771789550781, 0.209955886006355, 563.79150390625, 44.2842407226562, 33.4677619934082, 15.7177114486694
InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3, 0.172052606940269, 2.12031626701355, 0.132530823349953, 0.424764752388, 0.827947378158569, 0.22506745159626, -0.868045687675476, 283.139251708984, 383.439697265625, -0.0642839148640633, 0.575235247612, 100.30046081543, -578.620971679688, 783.594177246094, 3.0, 188.734649658203, 1.17554593086243, 1362.21520996094, -42.8503036499023, 20.62864112854, -385.696563720703, 0.0309470351785421, 63.4789428710938, 0.0, -28.5631084442139, 114.686645507812, 255.592819213867, 551.892272949219, 0.151633962988853, 522.327392578125, 64.3554458618164, 29.9205532073975, 13.750617980957
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3, 0.403710752725601, 9.27455043792725, 0.215590640902519, 0.408060222864151, 0.596289217472076, 1.66110849380493, -0.559369742870331, 146.276748657227, 212.191772460938, -0.102145738899708, 0.591939806938171, 65.9150314331055, -200.51643371582, 290.872894287109, 2.0, 52.4356079101562, 0.811432182788849, 491.389312744141, -36.6160316467285, 19.1333866119385, -71.8788299560547, 0.0533753633499146, 55.7494163513184, 2.0, -13.1256942749023, 144.717590332031, 76.0640716552734, 213.750915527344, 0.262844502925873, 104.268775939941, 22.6223430633545, 11.6196556091309, 6.85871696472168
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3, 0.0781288892030716, 16.5135669708252, 0.20480090379715, 0.165461540222168, 0.92187112569809, 0.888818264007568, -0.104684226214886, 73.8829345703125, 372.643402099609, -0.0277889780700207, 0.834538459777832, 298.760467529297, -46.7442626953125, 235.764068603516, 1.0, 32.9906768798828, 0.527995884418488, 282.508331298828, -12.4085111618042, 10.5976009368896, -20.8725452423096, 0.0237334277480841, 23.0061111450195, 0.0, -5.54072713851929, 34.8866081237793, 166.395111083984, 411.639739990234, 0.473349720239639, 105.274871826172, 28.6442737579346, 20.6357269287109, 4.7321081161499
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H, 0.110725931823254, 3.87105011940002, 0.137083455920219, 0.507722973823547, 0.889274060726166, 6.05708122253418, -0.554805099964142, 278.150451660156, 269.688537597656, -0.070824883878231, 0.492277026176453, -8.46189594268799, -303.943878173828, 294.697296142578, 1.0, 152.381652832031, 0.537926852703094, 598.641174316406, -38.8006362915039, 23.3476982116699, -166.512313842773, 0.0426178090274334, 62.1483306884766, 0.0, -21.2565002441406, 60.6599807739258, 147.745910644531, 487.179016113281, 0.283772706985474, 161.446670532227, 34.1783447265625, 12.4596557617188, 12.7907791137695
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3, 0.30103799700737, 8.93816757202148, 0.191778019070625, 0.365045189857483, 0.698962032794952, 2.83824753761292, -0.415286689996719, 124.725776672363, 216.946380615234, -0.0885202065110207, 0.634954810142517, 92.2206039428711, -141.891906738281, 246.804901123047, 1.0, 42.6153259277344, 0.722344219684601, 388.696807861328, -30.2448902130127, 17.7373676300049, -48.4805107116699, 0.0519134104251862, 47.9822578430176, 1.0, -10.3338375091553, 102.856300354004, 74.1245346069336, 238.815856933594, 0.314166814088821, 84.3263626098633, 21.8203449249268, 11.6196556091309, 6.06036472320557
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3, 0.0765853822231293, 5.08811807632446, 0.121431134641171, 0.125062987208366, 0.923414647579193, 1.73535323143005, -0.122374504804611, 49.4902305603027, 346.232177734375, -0.0271357279270887, 0.874936997890472, 296.741943359375, -48.4263343811035, 338.789184570312, 2.0, 19.5843925476074, 0.856128394603729, 387.215545654297, -10.7382154464722, 14.7795066833496, -19.1633853912354, 0.0373481698334217, 25.5177230834961, 2.0, -4.24935245513916, 30.3065509796143, 137.011825561523, 365.415863037109, 0.332225292921066, 134.066482543945, 34.4694442749023, 22.7305545806885, 5.84858226776123
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3, 0.124682538211346, 3.81054401397705, 0.258689552545547, 0.210162177681923, 0.875317454338074, 1.36675357818604, -0.234267950057983, 85.9029235839844, 322.842956542969, -0.0400731973350048, 0.789837837219238, 236.940032958984, -95.7560577392578, 359.873291015625, 3.0, 35.1124649047852, 0.880432844161987, 455.629364013672, -16.3797550201416, 14.6717014312744, -39.1398963928223, 0.0358944348990917, 31.051456451416, 0.0, -6.69515705108643, 50.9634704589844, 131.960723876953, 357.782409667969, 0.339600324630737, 147.096725463867, 25.821102142334, 20.094898223877, 5.99699735641479
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, 0.0549089871346951, 10.4936399459839, 0.218528717756271, 0.428335249423981, 0.945091009140015, 6.65200042724609, -0.243246674537659, 153.704879760742, 205.137588500977, -0.0453437268733978, 0.571664750576019, 51.4327163696289, -87.287239074707, 116.49528503418, 1.0, 55.1558380126953, 0.32464188337326, 203.782531738281, -16.2712535858154, 15.8149013519287, -31.3223686218262, 0.0440719872713089, 32.0861549377441, 1.0, -5.83881711959839, 19.7036762237549, 73.6120758056641, 339.138793945312, 0.532572686672211, 41.8034553527832, 18.7107582092285, 7.18924188613892, 5.67505788803101
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29, 0.0665862485766411, 4.90210580825806, 0.193905726075172, 0.149772450327873, 0.933413743972778, 4.0493745803833, -0.095475971698761, 46.3731460571289, 263.250854492188, -0.0230360459536314, 0.850227534770966, 216.877716064453, -29.561653137207, 167.815460205078, 2.0, 14.3582401275635, 0.54199755191803, 197.377105712891, -7.13251256942749, 13.5757150650024, -9.15299797058105, 0.0438458062708378, 20.7082271575928, 2.0, -2.20839715003967, 20.6167011260986, 81.5087890625, 289.00732421875, 0.471505552530289, 51.9596939086914, 15.9079303741455, 12.2520704269409, 4.20336723327637
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3, 0.155142515897751, 23.1224060058594, 0.254720419645309, 0.531701147556305, 0.844857454299927, 2.8838210105896, -0.32286348938942, 187.847015380859, 165.447326660156, -0.0732380747795105, 0.468298822641373, -22.3996868133545, -114.065841674805, 100.464141845703, 1.0, 66.3652877807617, 0.284363865852356, 214.529983520508, -25.8745975494385, 9.19201374053955, -40.2988166809082, 0.0260180030018091, 35.0666122436523, 0.0, -9.14134883880615, 54.8109741210938, 58.4516067504883, 298.483367919922, 0.421857237815857, 35.4934120178223, 21.3607578277588, 7.63924217224121, 3.24748635292053
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2, 0.0826227590441704, 2.77773308753967, 0.11171367764473, 0.357114434242249, 0.917377233505249, 3.32888865470886, -0.396713256835938, 198.395782470703, 357.156616210938, -0.0398773960769176, 0.642885565757751, 158.760833740234, -220.395004272461, 396.760101318359, 1.0, 110.219253540039, 0.71417224407196, 617.155090332031, -22.1539821624756, 26.1097412109375, -122.440971374512, 0.0469978004693985, 48.2637214660645, 1.0, -12.3076972961426, 45.9012718200684, 198.419204711914, 509.651123046875, 0.30671900510788, 220.421020507812, 33.450309753418, 15.4676914215088, 14.5053291320801
InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1, , , , , , , , , , , , , , , 2.0, , , , , , , , , 0.0, , , , , , , 33.8179664611816, 7.38203477859497, 
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2, 0.208846792578697, 12.191686630249, 0.422991335391998, 0.235886856913567, 0.791153192520142, 19.0236644744873, -0.137997761368752, 81.0010528564453, 262.388366699219, -0.0358724258840084, 0.764113128185272, 181.387313842773, -47.3869743347168, 153.501602172852, 0.0, 27.8149032592773, 0.447019010782242, 200.888580322266, -12.318211555481, 17.5073337554932, -16.2721843719482, 0.050983902066946, 29.8255443572998, 1.0, -4.22994375228882, 71.7157745361328, 90.1013870239258, 271.673645019531, 0.455906242132187, 52.7108268737793, 19.7967224121094, 12.0252771377563, 6.01183271408081
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3, 0.278957337141037, 21.2021465301514, 0.557863891124725, 0.325961917638779, 0.721042633056641, 26.7184638977051, -0.144583776593208, 97.1288223266602, 200.847152709961, -0.0497126653790474, 0.674038052558899, 103.718330383301, -43.0824928283691, 89.0878295898438, 0.0, 28.9420566558838, 0.298976540565491, 132.170333862305, -14.8131809234619, 17.7727470397949, -12.8375482559204, 0.0596449002623558, 32.5859298706055, 1.0, -4.41397190093994, 83.1225891113281, 59.8476295471191, 214.853393554688, 0.601848840713501, 26.5460338592529, 8.75596523284912, 5.46603488922119, 5.2958517074585
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H, , , , , , , , , , , , , , , 1.0, , , , , , , , , 0.0, , , , , , , 24.6883087158203, 17.0316905975342, 
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3, 0.0178581140935421, 3.11029887199402, 0.200786650180817, 0.236450210213661, 0.98214191198349, 2.65620350837708, -0.150593608617783, 90.8617630004883, 293.412658691406, -0.015581919811666, 0.7635498046875, 202.550888061523, -57.8692665100098, 186.872604370117, 1.0, 34.9158515930176, 0.486299902200699, 244.74186706543, -5.98773288726807, 12.5279102325439, -22.237678527832, 0.0326014682650566, 18.5156440734863, 1.0, -2.30093264579773, 6.86241626739502, 112.750968933105, 377.411987304688, 0.453236699104309, 71.8103637695312, 25.6083087921143, 14.8716907501221, 4.81415557861328
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3, 0.0422772243618965, 7.2262134552002, 0.178148671984673, 0.108779661357403, 0.957722783088684, 2.94393706321716, -0.0725479051470757, 38.1180229187012, 312.296966552734, -0.0173846744000912, 0.891220331192017, 274.178924560547, -25.4218711853027, 208.278717041016, 1.0, 13.3571262359619, 0.594377338886261, 233.700592041016, -6.09185028076172, 10.1461601257324, -8.90820503234863, 0.0289546996355057, 16.2380104064941, 1.0, -2.1346755027771, 14.8145732879639, 109.433532714844, 335.600402832031, 0.487777382135391, 72.9839859008789, 27.8490676879883, 20.110933303833, 3.55536651611328
InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1, 0.117803305387497, 12.6102409362793, 0.283343851566315, 0.135402783751488, 0.882196664810181, 4.72618246078491, -0.100423015654087, 46.6026649475098, 297.575378417969, -0.0304641351103783, 0.864597201347351, 250.972717285156, -34.5633964538574, 220.700180053711, 1.0, 16.0396137237549, 0.641238391399384, 255.263580322266, -10.48508644104, 11.1736183166504, -11.8959627151489, 0.0324646458029747, 21.6587047576904, 1.0, -3.60873675346375, 40.5453147888184, 102.418914794922, 303.632751464844, 0.528392553329468, 75.9601593017578, 30.4042739868164, 19.6777267456055, 3.84571409225464
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3, 0.0, 1.56253528594971, 0.142807096242905, 0.205583781003952, 1.0, 2.09454011917114, -0.0896725505590439, 70.7594680786133, 273.428527832031, -0.0102966008707881, 0.79441624879837, 202.669052124023, -30.8642158508301, 119.265411376953, 0.0, 24.3545570373535, 0.346512407064438, 150.129623413086, -3.54396629333496, 9.57419967651367, -10.6230916976929, 0.0278167743235826, 13.1181659698486, 0.0, -1.21979057788849, 0.0, 94.1108093261719, 344.18798828125, 0.134284555912018, 41.0497207641602, 23.841516494751, 13.118483543396, 3.29532432556152
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3, 0.216255083680153, 3.97302317619324, 0.381613403558731, 0.22155100107193, 0.783744931221008, 3.09631633758545, -0.149969875812531, 69.7285385131836, 245.000534057617, -0.0538115575909615, 0.77844899892807, 175.272003173828, -47.1998825073242, 165.84309387207, 2.0, 21.9455986022949, 0.526939213275909, 213.04296875, -16.9360618591309, 9.59080123901367, -14.8551759719849, 0.0304731987416744, 26.5268630981445, 0.0, -5.33027124404907, 68.0617599487305, 77.1087951660156, 246.66731262207, 0.46658119559288, 52.1956443786621, 17.0719299316406, 13.8060703277588, 3.01850414276123
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3, 0.0913812816143036, 0.742763817310333, 0.37431925535202, 0.203929618000984, 0.908618748188019, 1.8364063501358, -0.157192066311836, 75.900993347168, 296.291107177734, -0.0287317726761103, 0.796070396900177, 220.390106201172, -58.5056419372559, 228.385696411133, 2.0, 28.2497501373291, 0.613623142242432, 286.891326904297, -10.6937379837036, 11.1029138565063, -21.7753372192383, 0.0298311393707991, 21.79665184021, 0.0, -3.98012471199036, 34.0113906860352, 110.277206420898, 338.180694580078, 0.401249706745148, 85.0033493041992, 21.92551612854, 15.9924840927124, 4.13241672515869
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3, 0.176909074187279, 14.917631149292, 0.278809010982513, 0.290944635868073, 0.82309091091156, 11.0650806427002, -0.220687240362167, 114.259971618652, 278.460693359375, -0.0516656190156937, 0.709055364131927, 164.200729370117, -86.6684417724609, 211.217926025391, 1.0, 44.8722496032715, 0.537832498550415, 297.886383056641, -20.2901573181152, 18.6394004821777, -34.0364875793457, 0.047462236136198, 38.929557800293, 1.0, -7.96836376190186, 69.4758453369141, 109.357269287109, 323.244812011719, 0.500778317451477, 82.9496459960938, 21.1235160827637, 13.118483543396, 7.32007741928101
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3, 0.0363307036459446, 7.582763671875, 0.222987800836563, 0.17795342206955, 0.963669300079346, 5.13026475906372, -0.0946210026741028, 60.3017578125, 278.560821533203, -0.019828712567687, 0.82204657793045, 218.259078979492, -32.0635185241699, 148.115753173828, 1.0, 20.434009552002, 0.437096804380417, 180.179275512695, -6.71920871734619, 10.8273792266846, -10.8651275634766, 0.0319521240890026, 17.5465888977051, 1.0, -2.2768886089325, 12.3111162185669, 94.3938446044922, 326.551483154297, 0.61592823266983, 50.1908874511719, 18.5683097839355, 13.5516910552979, 3.66899394989014