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

SMILES,RHSA,FNSA-3,FPSA-2,PNSA-2,PPSA-2,WNSA-1,FPSA-3,DPSA-1,PNSA-3,PPSA-3,TPSA,WNSA-2,DPSA-2,WNSA-3,DPSA-3,THSA,WPSA-1,apol,WPSA-2,bpol,RNCG,WPSA-3,nHBAcc,RPSA,RNCS,RPCG,FNSA-1,FPSA-1,nHBDon,RPCS,FNSA-2,PNSA-1,PPSA-1
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.970845103263855,-0.0168347228318453,0.67123681306839,-57.9615592956543,287.508850097656,30.7808132171631,0.0301446504890919,284.601226806641,-7.21076631546021,12.9117679595947,12.4878311157227,-24.8265018463135,345.470428466797,-3.08856606483459,20.1225337982178,415.839172363281,152.683212280273,34.8890686035156,123.147811889648,20.110933303833,0.374400407075882,5.53045892715454,1.0,0.0291549004614353,4.67544889450073,0.153885245323181,0.167775750160217,0.832224249839783,1.0,1.73276662826538,-0.13532081246376,71.8628845214844,356.464111328125
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.0,-0.0230410937219858,0.289678782224655,-71.6144714355469,100.279754638672,49.9266738891602,0.036187756806612,57.7286643981934,-7.97626686096191,12.527322769165,0.0,-24.7911911010742,171.894226074219,-2.76118969917297,20.503589630127,346.175689697266,69.9109344482422,22.9343433380127,34.714412689209,8.74565601348877,0.123182572424412,4.33665466308594,0.0,0.0,1.64641845226288,0.125589475035667,0.416619420051575,0.583380579948425,0.0,2.74217867851257,-0.206873208284378,144.223510742188,201.952178955078
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,0.902155756950378,-0.076435424387455,0.452193558216095,-560.905151367188,283.830993652344,261.600921630859,0.0358079709112644,-205.878219604492,-47.9766731262207,22.4758014678955,61.4144630432129,-352.066650390625,844.736145019531,-30.1138019561768,70.4524765014648,566.261413574219,132.376129150391,42.3431358337402,178.153869628906,11.9388628005981,0.277961194515228,14.107518196106,1.0,0.0978442281484604,4.4883828163147,0.225426197052002,0.664000391960144,0.335999578237534,1.0,5.13268947601318,-0.893622219562531,416.777069091797,210.898849487305
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,1.0,-0.0290267243981361,0.403459042310715,-46.056957244873,168.130737304688,37.3418731689453,0.0222098641097546,237.506530761719,-12.0961093902588,9.2553653717041,0.0,-19.1930027008057,214.187698364258,-5.04072952270508,21.3514747619629,416.723205566406,136.316360473633,28.4654808044434,70.0639801025391,19.8745193481445,0.278719544410706,3.85692548751831,0.0,0.0,22.3985805511475,0.0887477323412895,0.215030834078789,0.78496915102005,0.0,1.86511754989624,-0.110521703958511,89.6083374023438,327.114868164062
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.719350278377533,-0.101495333015919,0.426249921321869,-216.580307006836,164.086166381836,84.3120498657227,0.0488426648080349,-53.0852508544922,-39.070930480957,18.8021278381348,108.03694152832,-83.3732299804688,380.666473388672,-15.0404691696167,57.8730583190918,276.916015625,63.8767280578613,19.9619655609131,63.1654510498047,7.68003511428833,0.364716380834579,7.23793458938599,1.0,0.280649721622467,12.5990772247314,0.2204759567976,0.568950295448303,0.431049704551697,1.0,5.34073066711426,-0.562614977359772,219.019104003906,165.933853149414
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%29,0.670161962509155,-0.0789926499128342,0.997137546539307,-299.103729248047,425.521148681641,75.1693420410156,0.0514275915920734,74.4491500854492,-33.7095375061035,21.9463481903076,140.755966186523,-127.640327453613,724.624877929688,-14.3852977752686,55.6558837890625,285.986694335938,106.939971923828,33.7275161743164,181.588027954102,16.7164840698242,0.204258933663368,9.36544322967529,5.0,0.329838037490845,2.61186099052429,0.218649342656136,0.412770450115204,0.587229549884796,2.0,1.51964616775513,-0.700899481773376,176.146759033203,250.595916748047
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.879224956035614,-0.039974220097065,0.527746975421906,-89.7762298583984,187.945083618164,40.997989654541,0.0471288487315178,125.883773803711,-14.2359094619751,16.7838668823242,43.0112915039062,-31.9717617034912,277.721313476562,-5.06979560852051,31.0197772979736,313.115966796875,85.8286285400391,23.3099308013916,66.9323654174805,10.9320697784424,0.461772978305817,5.97719240188599,0.0,0.120775066316128,10.2181482315063,0.27928751707077,0.323260128498077,0.676739871501923,1.0,5.83242082595825,-0.252090305089951,115.121742248535,241.005508422852
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.712621510028839,-0.088716521859169,0.714793026447296,-152.335311889648,258.517944335938,48.4992065429688,0.0422583781182766,93.4710388183594,-32.0859489440918,15.2835140228271,103.935684204102,-55.0948486328125,410.853240966797,-11.6044683456421,47.3694610595703,257.732574462891,82.3047103881836,24.9139308929443,93.4977264404297,13.8060703277588,0.315129160881042,5.5275616645813,1.0,0.287378519773483,9.93479442596436,0.192031294107437,0.370777934789658,0.629222095012665,1.0,1.83519017696381,-0.421201795339584,134.098602294922,227.569641113281
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.79426383972168,-0.0378495492041111,0.509426474571228,-29.632194519043,164.991729736328,15.9708814620972,0.0468500442802906,225.254409790039,-12.2586135864258,15.1736698150635,66.6332931518555,-9.59719848632812,194.623931884766,-3.97028803825378,27.4322834014893,257.244110107422,88.9256896972656,19.3635158538818,53.4370956420898,13.118483543396,0.653121173381805,4.91440916061401,1.0,0.20573616027832,18.7117500305176,0.349662035703659,0.152253597974777,0.8477463722229,1.0,13.2814073562622,-0.0914920046925545,49.3115005493164,274.56591796875
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.858216047286987,-0.0760694295167923,0.299244582653046,-101.302177429199,100.61840057373,56.7205505371094,0.0455888919532299,-1.13864731788635,-25.5776863098145,15.3288707733154,47.6736183166504,-34.0619812011719,201.92057800293,-8.60027503967285,40.9065551757812,288.567718505859,56.3376884460449,18.63596534729,33.8320655822754,6.84403514862061,0.495194613933563,5.15420007705688,1.0,0.141783937811852,23.6077194213867,0.249291017651558,0.501693189144135,0.498306810855865,0.0,11.1639699935913,-0.301278173923492,168.689987182617,167.551345825195
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.0,-0.0270622596144676,0.343130081892014,-156.160430908203,169.006210327148,116.507186889648,0.031916294246912,19.4580097198486,-13.3293170928955,15.7201356887817,0.0,-76.9156723022461,325.166625976562,-6.56525754928589,29.0494537353516,492.542663574219,126.091087341309,33.5879287719727,83.2427673339844,13.2120704650879,0.0934474021196365,7.74283742904663,0.0,0.0,1.30482482910156,0.0952422767877579,0.480247378349304,0.519752621650696,0.0,1.92575621604919,-0.317049533128738,236.542327880859,256.000335693359
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.90607738494873,-0.0303049851208925,0.339694261550903,-28.0150909423828,100.76976776123,19.1430568695068,0.0372838079929352,167.586166381836,-8.98992538452148,11.0601825714111,27.8619995117188,-8.31063270568848,128.784866333008,-2.66684722900391,20.0501079559326,268.786407470703,68.8572311401367,16.3275508880615,29.8931941986084,8.97244930267334,0.607515275478363,3.28098583221436,1.0,0.0939226299524307,16.9265899658203,0.192901566624641,0.21753403544426,0.782465994358063,0.0,4.438072681427,-0.0944386944174767,64.5311279296875,232.117294311523
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,24.5243434906006,,10.4856557846069,,,0.0,,,,,,1.0,,,,
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.789588391780853,-0.0501617789268494,0.710060954093933,-103.443840026855,271.330535888672,40.3033142089844,0.0598932988941669,171.178573608398,-19.1679611206055,22.8865985870361,80.4030838012695,-39.5282554626465,374.774353027344,-7.32451629638672,42.054557800293,301.719757080078,105.714561462402,22.3519306182861,103.681594848633,12.8480701446533,0.401069730520248,8.74549198150635,1.0,0.210411608219147,14.1404495239258,0.213947087526321,0.27601632475853,0.723983705043793,1.0,8.34891986846924,-0.270708322525024,105.472145080566,276.650695800781
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%2C1-3H3,0.851972281932831,-0.0453180409967899,2.15750813484192,-345.22216796875,1521.31567382812,91.9593048095703,0.0377071388065815,444.295562744141,-31.9549427032471,26.5882968902588,104.378219604492,-243.425216674805,1866.53784179688,-22.5322704315186,58.5432395935059,600.748046875,405.243804931641,66.9289245605469,1072.7197265625,62.5690727233887,0.143050521612167,18.7481060028076,7.0,0.148027703166008,1.9758495092392,0.171554133296013,0.184953197836876,0.815046787261963,0.0,0.415827661752701,-0.489589095115662,130.41535949707,574.7109375
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.792861342430115,-0.0677104219794273,0.760853409767151,-122.256050109863,298.445007324219,44.7119293212891,0.0466895662248135,164.273834228516,-26.5594367980957,18.3139972686768,81.2501983642578,-47.9549751281738,420.701049804688,-10.417947769165,44.8734359741211,311.000122070312,109.148399353027,24.9139308929443,117.065155029297,15.7220697402954,0.325333058834076,7.18367147445679,1.0,0.207138642668724,5.99453020095825,0.142002567648888,0.290600776672363,0.709399223327637,0.0,2.24629187583923,-0.311678647994995,113.988250732422,278.262084960938
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.0,-0.110393412411213,0.0,-201.849624633789,0.0,92.8682174682617,0.0,-304.742858886719,-33.6416053771973,0.0,0.0,-61.5122337341309,201.849624633789,-10.2520389556885,33.6416053771973,304.742858886719,0.0,16.6000003814697,0.0,2.51999998092651,0.16666667163372,0.0,0.0,0.0,8.48928165435791,0.5,1.0,0.0,0.0,0.0,-0.662360489368439,304.742858886719,0.0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.662109196186066,-0.109016627073288,0.612510025501251,-191.134765625,185.316833496094,46.4765548706055,0.0306876469403505,-4.67585182189941,-32.983325958252,9.28464508056641,102.229927062988,-57.828426361084,376.451599121094,-9.97920894622803,42.2679672241211,200.323226928711,45.0618591308594,17.1643447875977,56.0681953430176,13.557656288147,0.308400213718414,2.80909848213196,1.0,0.337890803813934,6.72769212722778,0.268788844347,0.507727324962616,0.492272675037384,1.0,0.0,-0.631739437580109,153.614501953125,148.938659667969
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.982159912586212,-0.0142824789509177,0.752488732337952,-96.1167831420898,394.914520263672,53.9133453369141,0.021865077316761,319.353179931641,-7.49560499191284,11.4750375747681,9.36269092559814,-50.4431648254395,491.031311035156,-3.93377780914307,18.9706420898438,515.448547363281,221.513473510742,43.2050323486328,207.255569458008,26.236967086792,0.3845494389534,6.02222871780396,0.0,0.0178401116281748,2.48599767684937,0.232796147465706,0.195744723081589,0.804255306720734,1.0,0.674640536308289,-0.183145433664322,102.729026794434,422.082214355469
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.561124861240387,-0.0990786254405975,0.501027345657349,-130.937026977539,167.390060424805,48.9898719787598,0.0664862468838692,40.8234024047852,-33.1015434265137,22.2126350402832,146.625411987305,-43.7452354431152,298.327087402344,-11.0590162277222,55.3141746520996,187.46826171875,62.6287117004395,16.164758682251,55.9239616394043,6.559241771698,0.400645881891251,7.42110061645508,0.0,0.438875168561935,13.246940612793,0.244030743837357,0.438904255628586,0.561095714569092,2.0,9.45810222625732,-0.391917139291763,146.635131835938,187.458541870117
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.79262763261795,-0.0929066836833954,0.419240415096283,-216.882293701172,153.367645263672,78.3917388916016,0.0515691637992859,-62.7551689147949,-33.9873695373535,18.8651695251465,75.8615036010742,-79.3404541015625,370.249938964844,-12.433349609375,52.8525390625,289.961151123047,55.4344749450684,21.9159641265869,56.1053581237793,6.30603504180908,0.340445816516876,6.90130615234375,2.0,0.207372352480888,8.63869953155518,0.216835856437683,0.585772693157196,0.414227336645126,2.0,5.10385179519653,-0.592861831188202,214.288909912109,151.533737182617
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%2C9H2,0.600280702114105,-0.0922967568039894,1.21659207344055,-723.656433105469,818.3212890625,212.330337524414,0.0557340122759342,41.2942390441895,-62.0819396972656,37.4885940551758,268.864837646484,-486.755981445312,1541.97778320312,-41.7584266662598,99.5705337524414,403.769226074219,240.106246948242,48.9206886291504,550.430786132812,23.2393112182617,0.168771281838417,25.2161064147949,4.0,0.399719327688217,4.54686784744263,0.118887647986412,0.469304084777832,0.530695915222168,2.0,3.21915507316589,-1.07585465908051,315.669921875,356.964141845703
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.758105158805847,-0.108991011977196,0.19397659599781,-58.0285377502441,50.4008941650391,36.1303596496582,0.049459058791399,-18.2781467437744,-28.3191089630127,12.8509359359741,62.8514862060547,-15.0775423049927,108.42943572998,-7.35814762115479,41.1700439453125,196.978286743164,31.3811531066895,8.13358592987061,13.0956535339355,3.26641392707825,0.624770998954773,3.33905577659607,1.0,0.241894870996475,39.2677841186523,0.346915006637573,0.535173296928406,0.464826703071594,0.0,0.970990777015686,-0.223332911729813,139.053955078125,120.775810241699
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%29,0.319534808397293,-0.135937631130219,0.655252695083618,-326.619812011719,246.42805480957,80.6147079467773,0.0653697922825813,-52.6283950805664,-51.1235504150391,24.5843334197998,255.90998840332,-122.835487365723,573.0478515625,-19.2265930175781,75.7078857421875,120.170959472656,60.8221702575684,19.9619655609131,92.6768951416016,8.70203495025635,0.214274138212204,9.24569892883301,5.0,0.680465161800385,7.01152467727661,0.202936232089996,0.569969475269318,0.43003049492836,2.0,2.01673436164856,-0.868482708930969,214.354675292969,161.726272583008
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.852655410766602,-0.0387565940618515,0.553406059741974,-135.362182617188,234.973678588867,65.8949584960938,0.0535508915781975,114.206031799316,-16.4558715820312,22.7374649047852,62.5618324279785,-57.4741630554199,370.335876464844,-6.98708820343018,39.1933364868164,362.033599853516,114.386322021484,28.5899295806885,99.7687530517578,10.9320697784424,0.412481009960175,9.65422344207764,0.0,0.147344574332237,10.4665689468384,0.249726191163063,0.365511953830719,0.634488046169281,1.0,9.28660869598389,-0.318802714347839,155.194702148438,269.400726318359
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%2C1-5H3,0.962171256542206,-0.0164861809462309,1.64810681343079,-137.829635620117,980.197204589844,43.606029510498,0.0320649109780788,448.102661132812,-9.80501270294189,19.0703277587891,22.4983024597168,-81.9729690551758,1118.02685546875,-5.83144617080688,28.8753395080566,572.242980957031,310.111175537109,46.5249977111816,582.963745117188,41.3470039367676,0.186859801411629,11.341911315918,5.0,0.0378287211060524,1.08559727668762,0.0904548093676567,0.123279355466366,0.876720666885376,0.0,0.0,-0.231747195124626,73.3193206787109,521.421997070312
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.869829952716827,-0.0467259772121906,0.507178068161011,-70.2994384765625,184.417953491211,36.490406036377,0.0357447788119316,162.907165527344,-16.9903030395508,12.9973649978638,47.3318748474121,-25.5619850158691,254.717391967773,-6.17794227600098,29.9876670837402,316.283905029297,95.7260208129883,26.4035167694092,67.0572738647461,14.0764837265015,0.424511551856995,4.72604703903198,1.0,0.13017001748085,20.0929279327393,0.213705137372017,0.275989949703217,0.724010050296783,0.0,3.25955820083618,-0.193334415555,100.354301452637,263.261474609375
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.857381522655487,-0.0471299141645432,0.453971266746521,-38.4242668151855,146.311584472656,21.6050415039062,0.0249621979892254,188.221633911133,-15.1896228790283,8.04513168334961,45.9648857116699,-12.3838567733765,184.73583984375,-4.89550304412842,23.2347545623779,276.327728271484,82.2674789428711,22.4571018218994,47.1551399230957,16.2628974914551,0.527802407741547,2.59288644790649,1.0,0.142618507146835,24.2603797912598,0.214147835969925,0.207995727658272,0.792004287242889,0.0,1.3671361207962,-0.119221679866314,67.0354843139648,255.257125854492
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%29,0.901770353317261,-0.0274146255105734,1.20514261722565,-168.047058105469,790.645446777344,75.4463424682617,0.0336909703910351,426.061187744141,-17.9856300354004,22.1032848358154,64.4445114135742,-110.248886108398,958.692504882812,-11.7996454238892,40.0889129638672,591.615112304688,354.967895507812,47.5338249206543,518.710571289062,30.5661754608154,0.238273590803146,14.5010719299316,2.0,0.0982296615839005,5.76789712905884,0.149945616722107,0.175287753343582,0.824712216854095,1.0,3.35027527809143,-0.256146013736725,114.999221801758,541.060424804688
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,1.0,-0.0349079370498657,0.223026424646378,-27.2798805236816,77.7936325073242,31.5881824493408,0.0223419833928347,167.688827514648,-12.1762037277222,7.79308557510376,0.0,-9.51546859741211,105.073516845703,-4.24716997146606,19.9692897796631,348.809020996094,90.0795593261719,16.091136932373,27.1351222991943,11.1288633346558,0.475564211606979,2.71829867362976,0.0,0.0,38.5056114196777,0.151424869894981,0.259626597166061,0.740373373031616,0.0,3.62451434135437,-0.0782086402177811,90.5601043701172,258.248931884766
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.856351554393768,-0.0410149805247784,0.730169951915741,-79.8538284301758,306.135620117188,36.366382598877,0.0315404795110226,245.789932250977,-17.1961975097656,13.2238578796387,60.2269477844238,-33.4800148010254,385.989440917969,-7.20978546142578,30.4200553894043,359.039306640625,139.41780090332,28.1126880645752,128.352340698242,20.3653125762939,0.339177906513214,5.54431772232056,2.0,0.143648460507393,2.65633535385132,0.309940248727798,0.20688085258007,0.793119132518768,0.0,2.03716540336609,-0.190460905432701,86.7381591796875,332.528106689453
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.918765664100647,-0.0286676064133644,0.85089772939682,-49.7808418273926,331.948913574219,19.8469581604004,0.0369156114757061,288.367126464844,-11.1836948394775,14.4013738632202,31.6908149719238,-19.4203071594238,381.729736328125,-4.36293935775757,25.5850677490234,358.42529296875,132.343612670898,34.4694442749023,129.498611450195,22.7305545806885,0.332225292921066,5.61820793151855,2.0,0.0812343209981918,5.26424551010132,0.121431134641171,0.130408599972725,0.869591414928436,2.0,1.44523227214813,-0.127605199813843,50.8744926452637,339.241607666016
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.756797909736633,-0.05995699390769,0.477869212627411,-209.380447387695,220.62239074707,103.787696838379,0.0389127358794212,12.0701055526733,-27.6809120178223,17.9652099609375,112.281394958496,-96.6666488647461,430.002838134766,-12.7797079086304,45.6461219787598,349.398040771484,109.360214233398,28.3703441619873,101.856826782227,13.0676555633545,0.332711577415466,8.29416847229004,0.0,0.243202075362206,5.10715866088867,0.132301107048988,0.486928045749664,0.513071954250336,0.0,1.04017281532288,-0.453519076108932,224.804672241211,236.874771118164
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.817664802074432,-0.0570886917412281,0.371266663074493,-28.8400077819824,107.567749023438,17.7479629516602,0.0305154379457235,167.218704223633,-16.5404071807861,8.84129238128662,52.8282928466797,-8.35586643218994,136.407760620117,-4.79228162765503,25.3816986083984,236.903472900391,66.196533203125,16.2699298858643,31.1657943725586,11.8900699615479,0.64323902130127,2.56160306930542,1.0,0.182335183024406,33.9812202453613,0.254211097955704,0.211424976587296,0.788575053215027,0.0,2.72615718841553,-0.0995403677225113,61.2565307617188,228.475234985352
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.92197859287262,-0.0547538176178932,0.632016956806183,-145.781890869141,243.7275390625,55.659252166748,0.0356219224631786,96.9712600708008,-21.1149616241455,13.737042427063,30.0877532958984,-56.2185287475586,389.509429931641,-8.14265727996826,34.8520050048828,355.546752929688,93.0547180175781,25.3539295196533,93.9897537231445,13.4440698623657,0.34218618273735,5.29747772216797,1.0,0.0780214220285416,3.66414785385132,0.145012110471725,0.374270498752594,0.625729501247406,1.0,0.975933134555817,-0.378031253814697,144.331619262695,241.302886962891
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,1.0,-0.0300158560276031,0.419097900390625,-73.5468139648438,200.699157714844,61.501220703125,0.0235851667821407,222.031280517578,-14.3741044998169,11.2945518493652,0.0,-35.2203712463379,274.245971679688,-6.8835244178772,25.6686553955078,478.883697509766,167.828384399414,31.8822746276855,96.1115570068359,24.2377262115479,0.287759810686111,5.40877676010132,0.0,0.0,11.1761484146118,0.0660388022661209,0.268178284168243,0.731821715831757,0.0,0.533233463764191,-0.153579697012901,128.426208496094,350.457489013672
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,-0.0400002337992191,0.163443252444267,-28.5710296630859,55.3290481567383,39.0243759155273,0.0198558457195759,107.963714599609,-13.5409374237061,6.72163009643555,0.0,-9.67190647125244,83.9000778198242,-4.58389806747437,20.2625675201416,338.521453857422,75.5724105834961,12.9975509643555,18.7300701141357,8.94244861602783,0.578054189682007,2.27541613578796,0.0,0.0,46.18603515625,0.184007868170738,0.340536385774612,0.659463584423065,0.0,4.43291711807251,-0.0843994617462158,115.278877258301,223.242584228516
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,1.0,-0.00196525827050209,0.304993093013763,-3.20790886878967,82.9738388061523,2.7549204826355,0.0254160910844803,251.798583984375,-0.534651517868042,6.91448640823364,0.0,-0.87271648645401,86.1817474365234,-0.145452752709389,7.44913768768311,272.051513671875,71.2571105957031,18.5615158081055,22.5731582641602,13.118483543396,0.16666667163372,1.88109648227692,0.0,0.0,0.314486503601074,0.0833333358168602,0.0372226051986217,0.962777376174927,0.0,2.07209849357605,-0.0117915496230125,10.1264657974243,261.925048828125
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.798597157001495,-0.0575749203562737,0.222299873828888,-28.682165145874,69.4378128051758,28.5212249755859,0.0385754853487015,129.743988037109,-17.9841613769531,12.0494785308838,62.9103927612305,-8.95919132232666,98.1199798583984,-5.61755132675171,30.0336399078369,249.450637817383,69.0481872558594,9.71396541595459,21.6896686553955,6.12603521347046,0.836042761802673,3.76378750801086,1.0,0.201402828097343,52.5957794189453,0.36570930480957,0.292317271232605,0.707682728767395,0.0,22.5650882720947,-0.0918237641453743,91.3085250854492,221.052505493164
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.731267511844635,-0.0734017118811607,0.406670570373535,-117.365753173828,132.822250366211,50.0415840148926,0.0544221326708794,20.1777381896973,-23.973653793335,17.7747554779053,87.7704315185547,-38.3327026367188,250.188003540039,-7.83000946044922,41.7484092712402,238.838500976562,56.6318130493164,15.5491724014282,43.380931854248,6.11282777786255,0.46602588891983,5.8053936958313,1.0,0.268732488155365,12.7808284759521,0.284510135650635,0.469110250473022,0.530889749526978,1.0,10.8004131317139,-0.35934641957283,153.215591430664,173.393341064453
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.917108118534088,-0.0310385245829821,0.69802451133728,-106.14111328125,324.593963623047,53.2859764099121,0.0280171930789948,235.839889526367,-14.4334726333618,13.0284996032715,38.5462226867676,-49.3575286865234,430.735076904297,-6.71182489395142,27.4619731903076,426.471801757812,162.955780029297,34.357479095459,150.942047119141,21.522518157959,0.296509265899658,6.05848693847656,2.0,0.0828918889164925,11.2055158615112,0.252203226089478,0.246418535709381,0.753581464290619,0.0,0.190354838967323,-0.228251606225967,114.589057922363,350.428955078125
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.933382332324982,-0.0268728099763393,0.432444274425507,-18.0019187927246,141.794326782227,12.1118259429932,0.0308065917342901,254.013122558594,-8.81133651733398,10.101185798645,21.8432884216309,-5.90265655517578,159.796249389648,-2.88915276527405,18.9125232696533,306.047119140625,95.4002914428711,17.603515625,46.4930000305176,15.0344839096069,0.77616161108017,3.31208181381226,1.0,0.0666176527738571,16.9539222717285,0.123332180082798,0.112655453383923,0.887344539165497,0.0,0.0,-0.0549022443592548,36.9386405944824,290.951751708984
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-,0.841836094856262,-0.0450087562203407,0.636491000652313,-185.635604858398,296.631683349609,83.6034088134766,0.0527589842677116,107.261795043945,-20.975980758667,24.5879154205322,73.7110595703125,-86.514030456543,482.267272949219,-9.77569198608398,45.5638961791992,392.331146240234,133.591934204102,30.7899303436279,138.242874145508,12.2520704269409,0.348272353410721,11.4590063095093,2.0,0.158163905143738,12.2194700241089,0.210458964109421,0.384922653436661,0.615077316761017,1.0,8.12899780273438,-0.398323595523834,179.390213012695,286.652008056641
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,1.0,-0.0792567878961563,0.214702501893044,-87.2325210571289,73.4648361206055,63.5556945800781,0.0251462813466787,-29.3153133392334,-27.1193237304688,8.6043119430542,0.0,-29.8483810424805,160.697357177734,-9.27942848205566,35.7236366271973,342.170349121094,53.5248603820801,15.4007577896118,25.1374893188477,7.39924192428589,0.359045296907425,2.94414067268372,0.0,0.0,24.6048736572266,0.152107939124107,0.54283732175827,0.45716267824173,0.0,0.487926125526428,-0.254938840866089,185.74284362793,156.427520751953
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%2C1-4H3,0.857722580432892,-0.0401249378919601,1.52482926845551,-304.838317871094,1086.06616210938,111.184005737305,0.0331989713013172,400.051086425781,-28.5791568756104,23.6461086273193,101.337684631348,-217.122375488281,1390.90441894531,-20.3556270599365,52.2252655029297,610.916564941406,396.122100830078,44.5110664367676,773.555236816406,36.6909332275391,0.166259571909904,16.842041015625,6.0,0.142277404665947,0.681823313236237,0.140999615192413,0.21916551887989,0.780834496021271,0.0,0.0,-0.427990853786469,156.101577758789,556.152648925781
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,1.0,-0.00149656855501235,0.428251713514328,-4.49290323257446,136.907623291016,3.24737977981567,0.0268593952059746,299.373779296875,-0.478437423706055,8.586669921875,0.0,-1.43633437156677,141.400527954102,-0.15295147895813,9.06510734558105,319.689605712891,98.9540710449219,28.2686882019043,43.7679443359375,17.4913120269775,0.106487363576889,2.74506902694702,0.0,0.0,0.160746440291405,0.0676003396511078,0.0317743010818958,0.968225717544556,0.0,1.49396252632141,-0.0140539538115263,10.1579141616821,309.531707763672
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.70500910282135,-0.0775662958621979,0.497963577508926,-89.6933898925781,212.095245361328,53.916820526123,0.0385233834385872,172.750152587891,-33.0374412536621,16.4080810546875,125.644073486328,-38.2026786804199,301.788635253906,-14.0714797973633,49.4455223083496,300.281158447266,127.495468139648,24.28151512146,90.3367156982422,14.4384841918945,0.370631188154221,6.9886155128479,2.0,0.294990926980972,23.3165550231934,0.162536129355431,0.297205984592438,0.702794015407562,0.0,9.96750736236572,-0.210584834218025,126.587532043457,299.337677001953
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.873383164405823,-0.0857663005590439,0.266187131404877,-138.122116088867,95.6143646240234,76.2445678710938,0.02046824619174,-65.3247451782227,-30.8072376251221,7.3521900177002,45.4807472229004,-49.6134376525879,233.736480712891,-11.0659532546997,38.1594276428223,313.719055175781,52.7799301147461,23.2427577972412,34.3446617126465,8.3572416305542,0.451696962118149,2.64090514183044,1.0,0.126616850495338,20.5435161590576,0.2481559664011,0.590930938720703,0.409069061279297,0.0,0.280950129032135,-0.384527295827866,212.262268066406,146.937530517578
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.859572947025299,-0.0438015721738338,0.382496267557144,-29.508825302124,124.811660766602,20.3603019714355,0.0236812848597765,201.516311645508,-14.2928104400635,7.7273964881897,45.8224945068359,-9.62897109985352,154.32048034668,-4.66386079788208,22.020206451416,280.485687255859,86.1167221069336,19.3635158538818,40.7270660400391,14.0764837265015,0.633243381977081,2.52151274681091,1.0,0.140427052974701,29.0167922973633,0.273980647325516,0.191217809915543,0.80878221988678,0.0,1.13735437393188,-0.09043238312006,62.3959312438965,263.912231445312
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.978584051132202,-0.0242365729063749,0.512876570224762,-120.226112365723,215.127532958984,63.0756912231445,0.0415392965078354,118.700561523438,-10.1660985946655,17.4237747192383,8.98299121856689,-50.4291839599609,335.353637695312,-4.26419878005981,27.5898723602295,410.469818115234,112.864974975586,29.554723739624,90.2358474731445,12.6852769851685,0.323671162128448,7.3084511756897,1.0,0.0214159768074751,2.90753531455994,0.16748870909214,0.358505457639694,0.641494512557983,1.0,2.13048624992371,-0.286626070737839,150.376129150391,269.076690673828
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.902269601821899,-0.0329355746507645,0.484376460313797,-72.2613372802734,186.444717407227,41.3840980529785,0.0298498496413231,169.888244628906,-12.6774606704712,11.4897127151489,37.6180763244629,-27.8146152496338,258.7060546875,-4.87976932525635,24.1671733856201,347.298889160156,106.776962280273,24.6435165405273,71.7657318115234,13.118483543396,0.535416007041931,4.42258548736572,0.0,0.0977303683757782,13.7689800262451,0.324070870876312,0.279318332672119,0.720681667327881,1.0,3.85698199272156,-0.187732294201851,107.514358520508,277.402587890625
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.970456480979919,-0.0260354019701481,0.7764533162117,-130.94319152832,409.180358886719,67.326904296875,0.0222855880856514,271.469787597656,-13.7203035354614,11.7442026138306,15.5690298080444,-69.0052871704102,540.12353515625,-7.23041439056396,25.464506149292,511.417419433594,210.387802124023,40.6830673217773,215.632507324219,33.2229347229004,0.313799649477005,6.18903589248657,2.0,0.0295435115695,1.76052153110504,0.213161021471024,0.242431908845901,0.757568061351776,0.0,0.234853640198708,-0.248475432395935,127.758331298828,399.228118896484
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%2Fs1,0.864535331726074,-0.0324921421706676,0.69043093919754,-92.9722442626953,292.721343994141,43.3290557861328,0.0459823794662952,219.571807861328,-13.7756624221802,19.4951057434082,57.4328308105469,-39.4173545837402,385.693572998047,-5.84045457839966,33.2707672119141,366.536224365234,136.420700073242,32.5906867980957,124.104789733887,17.4913120269775,0.430741906166077,8.26532173156738,1.0,0.135464668273926,9.91176891326904,0.23100072145462,0.241052091121674,0.758947908878326,1.0,7.95148515701294,-0.219290167093277,102.198623657227,321.770416259766
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.987217605113983,-0.0483196675777435,0.521206021308899,-155.544143676758,216.168060302734,71.979866027832,0.0515374653041363,67.642448425293,-20.0403842926025,21.3749523162842,5.30143737792969,-64.5112915039062,371.712188720703,-8.31166744232178,41.4153366088867,409.444458007812,100.034294128418,22.9411373138428,89.6548156738281,11.8188629150391,0.301102817058563,8.86517333984375,1.0,0.0127823753282428,1.59627771377563,0.137648597359657,0.418453127145767,0.58154684305191,0.0,7.70402431488037,-0.375034779310226,173.551727294922,241.19416809082
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.80699634552002,-0.0509426258504391,0.649926066398621,-35.2370643615723,192.778762817383,13.5964393615723,0.0483046397566795,204.939544677734,-15.1104202270508,14.3279504776001,57.2480659484863,-10.4518928527832,228.015823364258,-4.48199939727783,29.4383697509766,239.368377685547,74.384880065918,16.2767238616943,57.1813507080078,12.6852769851685,0.51308262348175,4.24990558624268,2.0,0.193003669381142,18.0019969940186,0.27290004491806,0.154537811875343,0.845462203025818,2.0,5.27643251419067,-0.118796736001968,45.8384552001953,250.77799987793
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,1.0,-0.0119280321523547,0.327378779649734,-21.8139705657959,98.6216659545898,16.4370288848877,0.0321905612945557,192.119552612305,-3.5932765007019,9.69728946685791,0.0,-6.5713791847229,120.435638427734,-1.08246147632599,13.290566444397,301.246368408203,74.3123474121094,17.2279300689697,29.7094192504883,10.9320697784424,0.217903792858124,2.92127323150635,0.0,0.0,1.11015045642853,0.153654783964157,0.181125536561012,0.818874478340149,0.0,3.31417965888977,-0.0724123865365982,54.5634117126465,246.682952880859
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,1.0,-0.01348358951509,0.382980912923813,-37.7966651916504,158.453811645508,32.9680976867676,0.0196205507963896,254.371154785156,-5.57867479324341,8.11777019500732,0.0,-15.6379222869873,196.250473022461,-2.30811047554016,13.6964445114136,413.738128662109,138.211151123047,31.8822746276855,65.5583801269531,21.9577255249023,0.182692155241966,3.35863089561462,0.0,0.0,4.06505632400513,0.0512381382286549,0.1925940066576,0.807406008243561,0.0,1.41006469726562,-0.0913540795445442,79.6834869384766,334.054656982422
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.889922618865967,-0.0707102417945862,0.519402742385864,-316.980987548828,287.166229248047,160.379440307617,0.0414492674171925,-27.2846088409424,-39.0941200256348,22.9163780212402,60.8593330383301,-175.251739501953,604.147216796875,-21.6142711639404,62.010498046875,492.018432617188,145.294387817383,34.1783447265625,158.767822265625,12.4596557617188,0.283772706985474,12.6699562072754,1.0,0.110077373683453,3.87913179397583,0.137083455920219,0.524675071239471,0.475324928760529,0.0,6.26401376724243,-0.573329210281372,290.081176757812,262.796569824219
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.94469290971756,-0.024119658395648,0.600493252277374,-59.4374237060547,237.275299072266,31.2760982513428,0.0397542007267475,236.827682495117,-9.53049659729004,15.7082357406616,21.8537044525146,-23.4857444763184,296.712707519531,-3.76582312583923,25.2387313842773,373.2802734375,124.854766845703,28.7018947601318,93.7555313110352,15.7381048202515,0.402765035629272,6.20685768127441,1.0,0.0553070716559887,8.80190753936768,0.165264591574669,0.200319766998291,0.799680233001709,1.0,3.78395104408264,-0.150423467159271,79.1531448364258,315.980834960938
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%2C1-2H3,0.812831938266754,-0.0490743033587933,1.10729193687439,-296.024169921875,668.030822753906,111.761978149414,0.0408907346427441,232.800140380859,-29.6065979003906,24.6694374084473,112.918746948242,-178.591796875,964.054931640625,-17.861701965332,54.2760353088379,490.382690429688,252.210632324219,39.8502731323242,403.02392578125,25.4257259368896,0.19729195535183,14.8831071853638,4.0,0.187168046832085,0.0337119065225124,0.17197597026825,0.307061493396759,0.692938506603241,0.0,3.33158206939697,-0.490673750638962,185.250640869141,418.05078125
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.82604855298996,-0.0412981621921062,1.25484931468964,-185.03742980957,796.215026855469,75.920036315918,0.0324015505611897,395.207763671875,-26.2041168212891,20.5591239929199,110.374000549316,-117.408180236816,981.25244140625,-16.6267871856689,46.763240814209,524.136474609375,326.683502197266,45.1846199035645,505.206787109375,34.1713829040527,0.204083532094955,13.044979095459,4.0,0.173951417207718,3.09201979637146,0.169062048196793,0.188572689890862,0.811427295207977,0.0,3.33893394470215,-0.291622340679169,119.651351928711,514.859130859375
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.884727001190186,-0.0384522639214993,0.467559039592743,-47.481559753418,185.860702514648,32.1539115905762,0.0322429873049259,235.737319946289,-15.2852668762207,12.8169994354248,45.8224945068359,-18.8745269775391,233.342254638672,-6.07608890533447,28.1022663116455,351.690307617188,125.862510681152,24.2171020507812,73.8820037841797,16.2628974914551,0.510160505771637,5.09492111206055,1.0,0.115272998809814,23.3768272399902,0.221254453063011,0.203484624624252,0.79651540517807,0.0,6.57545566558838,-0.119446620345116,80.8877410888672,316.625061035156
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,1.0,-0.0268300473690033,0.369383186101913,-42.0881195068359,170.069732666016,42.0533103942871,0.0235701873898506,277.739959716797,-12.3529691696167,10.8520793914795,0.0,-19.3780212402344,212.157852172852,-5.68749761581421,23.2050476074219,460.415466308594,169.929077148438,25.3718948364258,78.302734375,17.6881046295166,0.310888767242432,4.99646472930908,0.0,0.0,25.6485347747803,0.0989908128976822,0.198381155729294,0.801618874073029,0.0,2.39791822433472,-0.0914133489131927,91.3377456665039,369.077697753906
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%2C1H3,0.898586452007294,-0.0277565848082304,0.862910211086273,-103.134475708008,480.342712402344,54.771068572998,0.0359554216265678,359.867736816406,-15.4508237838745,20.014741897583,56.4523010253906,-57.4102554321289,583.477172851562,-8.60076904296875,35.4655647277832,500.202056884766,255.093002319336,43.2050323486328,267.384857177734,26.236967086792,0.343831390142441,11.1412935256958,0.0,0.101413562893867,11.9559440612793,0.207774221897125,0.176758363842964,0.823241651058197,1.0,4.50446367263794,-0.185275614261627,98.3933181762695,458.261047363281
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.673003494739532,-0.0745672807097435,0.718329131603241,-140.731964111328,254.594818115234,44.7186546325684,0.0536498129367828,102.082649230957,-26.4286155700684,19.0149116516113,115.896202087402,-49.8791275024414,395.326782226562,-9.36699962615967,45.4435272216797,238.530227661133,80.8994445800781,22.7851371765137,90.2351379394531,11.158863067627,0.321144431829453,6.73938751220703,2.0,0.326996505260468,7.49957942962646,0.196444407105446,0.355988949537277,0.644011080265045,2.0,4.13281106948853,-0.397069603204727,126.171890258789,228.254547119141
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.828746855258942,-0.0578418523073196,0.342244893312454,-39.3713073730469,107.169540405273,26.3444957733154,0.0245708432048559,144.875213623047,-18.1124229431152,7.69404029846191,53.6257019042969,-12.3286123275757,146.54084777832,-5.67166996002197,25.8064632415771,259.511291503906,71.7102813720703,16.2699298858643,33.5587463378906,11.8900699615479,0.64710658788681,2.40928864479065,1.0,0.17125315964222,34.701545715332,0.256288975477219,0.268671214580536,0.731328785419464,0.0,1.92632627487183,-0.125731885433197,84.1308975219727,229.006103515625
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-%2C7-3-,0.828423202037811,-0.0466886386275291,1.06358122825623,-358.551544189453,740.490905761719,158.137619018555,0.0443819053471088,241.951889038086,-32.5057563781738,30.899751663208,119.455917358398,-249.632217407227,1099.04248046875,-22.6312885284424,63.4055061340332,576.768188476562,326.590362548828,46.0950660705566,515.547607421875,27.5409336090088,0.199881196022034,21.5131511688232,2.0,0.171576827764511,5.00361061096191,0.14341676235199,0.326239943504333,0.673760056495667,0.0,4.26670980453491,-0.514994442462921,227.136108398438,469.087982177734
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.656789481639862,-0.0969087108969688,0.894648373126984,-188.566528320312,366.285125732422,56.9667625427246,0.0503518618643284,131.136291503906,-39.6761665344238,20.6149578094482,140.516571044922,-77.2025299072266,554.851623535156,-16.2441368103027,60.2911262512207,268.901428222656,110.656318664551,25.7159309387207,149.963714599609,15.7220697402954,0.265454649925232,8.44013500213623,1.0,0.34321054816246,11.4456081390381,0.160900101065636,0.339850336313248,0.66014963388443,1.0,3.36367058753967,-0.460572153329849,139.140838623047,270.277130126953
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.717777848243713,-0.088556669652462,0.411167621612549,-157.849792480469,131.510879516602,55.8071746826172,0.0512114875018597,-29.113956451416,-28.3246154785156,16.3798580169678,90.2680053710938,-50.4878387451172,289.360687255859,-9.0595531463623,44.704475402832,229.579345703125,46.4951515197754,16.0731716156006,42.063404083252,6.94882822036743,0.394323974847794,5.23905420303345,1.0,0.282222151756287,10.8256235122681,0.271044045686722,0.5455122590065,0.4544877409935,1.0,0.664869606494904,-0.493516057729721,174.480651855469,145.36669921875
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.916935086250305,-0.0398769751191139,0.715044319629669,-219.804763793945,397.053558349609,109.871208190918,0.0469855777919292,159.556304931641,-22.1430950164795,26.0903968811035,46.1247177124023,-122.054336547852,616.858337402344,-12.2957334518433,48.2334938049316,509.160491943359,198.470474243164,33.450309753418,220.477966308594,15.4676914215088,0.30671900510788,14.4876117706299,1.0,0.0830649062991142,2.35845255851746,0.11171367764473,0.356329411268234,0.643670558929443,1.0,3.26710534095764,-0.395841181278229,197.864456176758,357.420776367188
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.992649078369141,-0.00563865434378386,0.78994882106781,-30.9896640777588,360.813629150391,16.5012454986572,0.0303094238042831,384.501556396484,-2.57548761367798,13.8440017700195,3.357577085495,-14.1547060012817,391.803314208984,-1.17636859416962,16.4194889068604,453.398132324219,192.124526977539,40.2234115600586,164.803680419922,30.1765880584717,0.368350714445114,6.323326587677,1.0,0.00735092582181096,1.23676598072052,0.142149403691292,0.0790949538350105,0.92090505361557,1.0,2.85847425460815,-0.0678473562002182,36.1270713806152,420.628631591797
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.781680822372437,-0.0628755316138268,0.774281203746796,-140.998275756836,306.464965820312,49.3651733398438,0.0423200055956841,146.364349365234,-24.88649559021,16.7505016326904,86.4119873046875,-55.8079299926758,447.463226318359,-9.85021877288818,41.6369972229004,309.393768310547,107.297027587891,28.3591022491455,121.300590515137,20.8208980560303,0.286701619625092,6.62994527816772,2.0,0.218319177627563,9.85507869720459,0.268463432788849,0.315105825662613,0.684894144535065,1.0,2.12758898735046,-0.356230974197388,124.720703125,271.085052490234
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.87746387720108,-0.0385527461767197,0.478845298290253,-38.5966682434082,183.73876953125,25.5594940185547,0.0235703829675913,250.489929199219,-14.7931575775146,9.0442419052124,47.0186042785645,-14.8100118637085,222.335433959961,-5.67631435394287,23.8373985290527,336.693542480469,121.675521850586,25.550687789917,70.502799987793,18.449312210083,0.516848385334015,3.47038555145264,1.0,0.122536137700081,24.3014907836914,0.223621174693108,0.173596575856209,0.826403439044952,0.0,0.836877524852753,-0.10058756172657,66.6111145019531,317.101043701172
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.912674844264984,-0.0354896299540997,0.361607581377029,-22.1698627471924,108.612663269043,15.2932271957397,0.0361311547458172,198.528121948242,-10.6596851348877,10.8523740768433,26.2290344238281,-6.6589527130127,130.782531738281,-3.20174932479858,21.5120601654053,274.131561279297,74.9232482910156,13.1763439178467,32.6229629516602,10.6616563796997,0.874144494533539,3.25962543487549,1.0,0.0873251557350159,22.9279670715332,0.129341155290604,0.169517010450363,0.830483019351959,0.0,3.45930123329163,-0.0738108232617378,50.9162254333496,249.444351196289
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,1.0,-0.0289918873459101,0.51976066827774,-66.4250183105469,247.878631591797,48.0677299499512,0.0225369781255722,275.328948974609,-13.8264980316162,10.7480916976929,0.0,-31.6787014007568,314.303649902344,-6.59398365020752,24.5745887756348,476.9091796875,179.374633789062,38.0694465637207,118.215599060059,28.6105537414551,0.244894787669182,5.12586355209351,0.0,0.0,9.57698917388916,0.0573998279869556,0.211340263485909,0.788659751415253,0.0,0.994254767894745,-0.139282330870628,100.790115356445,376.119079589844
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.691353321075439,-0.0810892730951309,0.415723234415054,-76.1286697387695,169.78825378418,51.6376495361328,0.0486225634813309,155.548950195312,-33.1182022094727,19.8582592010498,126.05640411377,-31.0922069549561,245.916915893555,-13.5260210037231,52.9764595031738,282.360137939453,115.166412353516,18.0943431854248,69.3443298339844,10.065655708313,0.436140477657318,8.11044120788574,2.0,0.308646678924561,27.4891510009766,0.191265404224396,0.309570699930191,0.690429329872131,0.0,11.6872205734253,-0.186399579048157,126.433792114258,281.982757568359
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.978976309299469,-0.0738819912075996,0.332299023866653,-172.447174072266,105.20824432373,62.2574577331543,0.0370761267840862,-76.671745300293,-23.3915672302246,11.7385663986206,6.65624952316284,-54.5980072021484,277.655426025391,-7.40593767166138,35.1301345825195,309.950897216797,37.9826316833496,19.9639644622803,33.309684753418,10.6560354232788,0.304477363824844,3.71651411056519,2.0,0.0210236869752407,0.905727446079254,0.168964266777039,0.621083378791809,0.378916591405869,2.0,0.191293150186539,-0.54467236995697,196.639450073242,119.967704772949
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.680012166500092,-0.0736599713563919,0.720058798789978,-249.707901000977,330.955963134766,90.847297668457,0.0573989786207676,64.3117752075195,-33.8558578491211,26.3819217681885,147.073959350586,-114.771629333496,580.663879394531,-15.5609493255615,60.2377815246582,312.549591064453,120.40650177002,30.1939296722412,152.115158081055,12.8480701446533,0.285271525382996,12.1257524490356,0.0,0.319987863302231,9.85466575622559,0.172388166189194,0.430038630962372,0.569961369037628,2.0,6.63562774658203,-0.543287873268127,197.655883789062,261.967651367188
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.691579878330231,-0.0779681205749512,0.538980066776276,-110.74658203125,186.862777709961,44.7284545898438,0.0675433501601219,88.6707992553711,-27.0313129425049,23.4170761108398,106.928329467773,-38.3955078125,297.609375,-9.37167549133301,50.4483909606934,239.768676757812,75.4703521728516,17.9247589111328,64.7847671508789,7.51724195480347,0.419312238693237,8.11863040924072,1.0,0.308420121669769,14.4850845336914,0.254016548395157,0.37212061882019,0.62787938117981,1.0,8.26608753204346,-0.319433331489563,129.013107299805,217.683898925781
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.761880815029144,-0.0822324752807617,0.440618485212326,-163.970825195312,174.519104003906,75.9943618774414,0.0525854900479317,12.3428678512573,-32.570442199707,20.8279342651367,94.3136825561523,-64.9451751708984,338.489929199219,-12.9004220962524,53.3983764648438,301.763916015625,80.8830947875977,20.3079643249512,69.1231079101562,7.71403503417969,0.421178668737411,8.24947834014893,1.0,0.238119199872017,11.2030401229858,0.255148530006409,0.484418630599976,0.515581369400024,1.0,5.46943140029907,-0.413986623287201,191.867370605469,204.210235595703
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.881360709667206,-0.040762010961771,0.623294472694397,-86.4144821166992,270.341003417969,45.5672836303711,0.0430482402443886,223.610595703125,-17.6796741485596,18.6712779998779,51.4573173522949,-37.4804840087891,356.755493164062,-7.66819095611572,36.3509521484375,382.271881103516,142.553726196289,27.3106880187988,117.254791259766,17.4913120269775,0.458809375762939,8.09827899932861,1.0,0.118639275431633,13.0533037185669,0.257470935583115,0.242223262786865,0.757776737213135,1.0,5.9236159324646,-0.199236035346985,105.059303283691,328.669891357422
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.809495747089386,-0.0515558011829853,0.422048777341843,-60.059009552002,123.426803588867,27.9942836761475,0.0445448644459248,100.998039245605,-15.0773286819458,13.0270023345947,55.7123565673828,-17.5640640258789,183.485809326172,-4.40931606292725,28.1043300628662,236.734420776367,57.530834197998,18.4563446044922,36.0957717895508,8.74565601348877,0.574418127536774,3.80970478057861,0.0,0.190504267811775,19.7777614593506,0.347115725278854,0.327322363853455,0.672677636146545,1.0,7.38711214065552,-0.205367311835289,95.7243728637695,196.722412109375
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.838648915290833,-0.0587788857519627,0.391810238361359,-70.5194549560547,126.554534912109,37.3321914672852,0.0381030924618244,91.8401565551758,-18.9855537414551,12.3072814941406,52.1163215637207,-22.7777519226074,197.073989868164,-6.13232564926147,31.2928352355957,270.883239746094,66.9965209960938,20.216344833374,40.8770599365234,9.70365619659424,0.487374514341354,3.97524666786194,1.0,0.161351069808006,25.40016746521,0.245790988206863,0.357832372188568,0.642167627811432,0.0,3.69484210014343,-0.218326777219772,115.579704284668,207.419860839844
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.849835991859436,-0.0649869367480278,0.49629282951355,-151.949951171875,200.578247070312,70.404167175293,0.0364545285701752,55.7495079040527,-26.2646656036377,14.733208656311,60.6892395019531,-61.4110298156738,352.528198242188,-10.6149444580078,40.997875213623,343.463775634766,92.9354934692383,22.531551361084,81.0643005371094,10.9464492797852,0.361276686191559,5.95447063446045,2.0,0.150164008140564,7.37703323364258,0.335848987102509,0.431029200553894,0.568970799446106,0.0,2.53487944602966,-0.37597131729126,174.201751708984,229.951263427734
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.830277025699615,-0.053413350135088,0.841360151767731,-104.881156921387,318.231079101562,35.4619979858398,0.0319181680679321,190.720581054688,-20.2027492523193,12.0725383758545,64.1950149536133,-39.6696281433105,423.112243652344,-7.64136838912964,32.2752876281738,314.0390625,107.599021911621,27.5811023712158,120.365844726562,20.094898223877,0.335267573595047,4.56624555587769,3.0,0.169722989201546,4.00062847137451,0.257784575223923,0.247880220413208,0.752119779586792,0.0,0.243209302425385,-0.277291655540466,93.7567520141602,284.477325439453
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.788062989711761,-0.103665083646774,0.416542321443558,-308.037445068359,166.470657348633,103.685249328613,0.0492338575422764,-119.232955932617,-41.429630279541,19.6762523651123,84.7003707885742,-123.106803894043,474.508117675781,-16.5573043823242,61.105884552002,314.948455810547,56.0339393615723,20.1641712188721,66.5298004150391,9.23782825469971,0.303528368473053,7.86359167098999,0.0,0.211936995387077,10.4334802627563,0.352824836969376,0.649172127246857,0.350827842950821,1.0,4.18314123153687,-0.770770311355591,259.440887451172,140.207931518555
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,,,,,,,,,,,,,,,,,,41.6599655151367,,7.38203477859497,,,2.0,,,,,,1.0,,,,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.741108536720276,-0.101135537028313,0.346862733364105,-113.185676574707,121.083419799805,58.8749504089355,0.0475768372416496,11.7683410644531,-35.3045616149902,16.6082019805908,90.3742599487305,-39.511043548584,234.269088745117,-12.3241748809814,51.9127616882324,258.707397460938,62.9830627441406,16.1827583312988,42.2680015563965,9.13924217224121,0.587085962295532,5.79761838912964,1.0,0.258891463279724,27.4200496673584,0.312619924545288,0.483143866062164,0.516856133937836,1.0,13.6517763137817,-0.324238389730453,168.656661987305,180.425003051758
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.957187116146088,-0.108782470226288,0.0714751034975052,-183.899658203125,24.2037792205811,101.334762573242,0.0158782359212637,-259.862030029297,-36.8372573852539,5.3768835067749,14.4978284835815,-62.2743682861328,208.103439331055,-12.4742851257324,42.2141418457031,324.134490966797,13.3370780944824,15.0867929458618,8.19618129730225,3.19320702552795,0.225695297122002,1.82078647613525,0.0,0.042812891304493,15.020359992981,0.500237584114075,0.883693516254425,0.116306483745575,0.0,0.283172369003296,-0.543065905570984,299.247161865234,39.3851318359375
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.831072449684143,-0.0471621789038181,0.458871066570282,-74.6864471435547,157.686904907227,37.9546852111816,0.0400794744491577,122.743682861328,-16.2068576812744,13.7729511260986,58.050422668457,-25.6653232574463,232.373352050781,-5.56934118270874,29.979808807373,285.590576171875,80.1344451904297,21.5499305725098,54.187686920166,10.9320697784424,0.53296959400177,4.73295068740845,0.0,0.168927520513535,19.4434909820557,0.322068750858307,0.321407109498978,0.678592920303345,1.0,6.94669961929321,-0.21733857691288,110.448654174805,233.192337036133
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.817900061607361,-0.0497532822191715,0.463551759719849,-100.291290283203,163.341049194336,47.234432220459,0.0518914498388767,84.2717056274414,-17.5314884185791,18.284912109375,64.1662826538086,-35.3394927978516,263.63232421875,-6.17754459381104,35.8164024353027,288.202209472656,76.9291305541992,23.7363433837891,57.5562400817871,8.74565601348877,0.480864614248276,6.44302701950073,0.0,0.1820999532938,16.6114025115967,0.291127324104309,0.380421042442322,0.619578957557678,1.0,8.62360572814941,-0.284620463848114,134.048400878906,218.320098876953
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.799294173717499,-0.0750851407647133,0.245861202478409,-60.8636627197266,76.631217956543,43.0034217834473,0.0332765690982342,35.7432098388672,-23.4029026031494,10.3718023300171,62.5569648742676,-18.9702835083008,137.494888305664,-7.29433059692383,33.7747039794922,249.127899169922,54.1440353393555,11.4739646911621,23.8847904205322,6.12603521347046,0.594525456428528,3.23273396492004,1.0,0.20070581138134,37.191707611084,0.270425617694855,0.442661315202713,0.557338714599609,0.0,5.0431809425354,-0.195273071527481,137.970825195312,173.71403503418
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.815555989742279,-0.0951361805200577,0.399055331945419,-219.257247924805,161.839508056641,94.6284103393555,0.050916749984026,-61.1029624938965,-38.5830993652344,20.649621963501,74.8024673461914,-88.9212112426758,381.096740722656,-15.6476287841797,59.232723236084,330.754058837891,69.8477020263672,19.5181713104248,65.6350708007812,8.64182758331299,0.272688388824463,8.37458896636963,1.0,0.18444399535656,17.010368347168,0.443430304527283,0.575332224369049,0.424667775630951,0.0,5.50838756561279,-0.540633022785187,233.32975769043,172.226791381836
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.0,-0.0620265901088715,0.254203170537949,-156.392044067383,100.338119506836,94.909065246582,0.0192850716412067,-86.181510925293,-24.4829006195068,7.61213064193726,0.0,-61.7304763793945,256.730163574219,-9.66379737854004,32.0950317382812,394.716217041016,60.8918228149414,21.7287578582764,39.6050796508789,9.0712423324585,0.194819450378418,3.00463151931763,0.0,0.0,8.66079711914062,0.202244848012924,0.609168946743011,0.390831053256989,0.0,0.604231178760529,-0.396213889122009,240.448867797852,154.267349243164
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.756060242652893,-0.0917621180415154,0.381496012210846,-197.699081420898,144.231079101562,82.6427841186523,0.049151074141264,-59.1187705993652,-34.6922340393066,18.5824031829834,92.2255935668945,-74.7435150146484,341.93017578125,-13.1159915924072,53.2746353149414,285.841461181641,60.2919235229492,21.2727584838867,54.5290222167969,7.84924221038818,0.381090223789215,7.02539443969727,2.0,0.243939772248268,14.8686332702637,0.24265168607235,0.578185558319092,0.421814441680908,2.0,4.23531436920166,-0.522920668125153,218.592910766602,159.474151611328
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.870252668857574,-0.0824352279305458,0.475572407245636,-250.110153198242,208.758499145508,105.026275634766,0.0267742406576872,-39.557788848877,-36.1859817504883,11.7528896331787,56.9542274475098,-109.789001464844,458.86865234375,-15.8842926025391,47.9388694763184,382.008361816406,87.6618881225586,24.5687580108643,91.6371765136719,11.10924243927,0.301402568817139,5.15907907485962,2.0,0.129747331142426,6.57504034042358,0.282447218894958,0.545058250427246,0.454941719770432,0.0,0.15988652408123,-0.569775521755219,239.260192871094,199.702407836914
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.89288604259491,-0.0350205563008785,1.15941762924194,-81.4686660766602,564.59033203125,29.9023609161377,0.0502124987542629,364.14794921875,-17.0536212921143,24.4514923095703,52.1602554321289,-39.672004699707,646.059020996094,-8.30443572998047,41.5051116943359,434.800018310547,207.227951049805,38.0030326843262,274.933074951172,28.8769683837891,0.248686894774437,11.9069061279297,4.0,0.107113987207413,5.39078330993652,0.0891024321317673,0.126100957393646,0.873899042606354,2.0,2.6787633895874,-0.167300432920456,61.4061584472656,425.554107666016
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.799910306930542,-0.0539967454969883,0.997372567653656,-174.921768188477,520.884155273438,68.5682678222656,0.028703760355711,259.671600341797,-28.2001419067383,14.9907197952271,104.498107910156,-91.35400390625,695.805908203125,-14.7277030944824,43.1908645629883,417.758239746094,204.183410644531,32.8102722167969,272.035034179688,25.4257259368896,0.237101957201958,7.82899856567383,4.0,0.200089693069458,2.53890037536621,0.196231469511986,0.251394480466843,0.748605489730835,0.0,0.771401882171631,-0.334934711456299,131.292358398438,390.963958740234
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.806099236011505,-0.0882426202297211,0.252679884433746,-147.365280151367,85.3990859985352,72.3175582885742,0.0424882844090462,-89.9747848510742,-29.8236598968506,14.3599109649658,65.5332946777344,-49.8055458068848,232.764358520508,-10.0796041488647,44.1835708618164,272.440124511719,41.9084739685059,18.3891716003418,28.862621307373,5.21282815933228,0.520342409610748,4.85326814651489,0.0,0.193900734186172,14.8187618255615,0.316354215145111,0.633109271526337,0.366890728473663,1.0,11.7223262786865,-0.436026215553284,213.974105834961,123.999313354492
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.818120360374451,-0.0328391417860985,0.515122950077057,-31.9458541870117,170.149887084961,17.2464160919189,0.0458626598119736,225.883392333984,-10.8470726013184,15.1488618850708,60.0765380859375,-10.5520114898682,202.095733642578,-3.58288860321045,25.9959354400635,270.232727050781,91.857795715332,21.1235160827637,56.2020835876465,13.118483543396,0.640988647937775,5.00380945205688,1.0,0.181879654526711,15.6077070236206,0.34344345331192,0.158072873950005,0.841927111148834,1.0,12.2702417373657,-0.0967149809002876,52.2129325866699,278.096343994141
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.871403157711029,-0.0403755493462086,0.747216105461121,-51.7200088500977,272.080474853516,21.1779232025146,0.0327137559652328,247.803436279297,-14.7017688751221,11.9119138717651,46.8253974914551,-18.832576751709,323.800476074219,-5.35328912734985,26.6136817932129,317.300140380859,111.409484863281,28.6510677337646,99.0714492797852,22.7509326934814,0.443527340888977,4.33743190765381,2.0,0.128596857190132,15.1952800750732,0.235910564661026,0.159728020429611,0.840272009372711,1.0,2.96429252624512,-0.142038956284523,58.1610488891602,305.964477539062
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,0.981276869773865,-0.0248207077383995,0.581078886985779,-211.511260986328,327.235992431641,124.508880615234,0.0360778421163559,120.967025756836,-13.9778413772583,20.3173217773438,10.5439701080322,-119.113075256348,538.747253417969,-7.87165546417236,34.295166015625,552.608459472656,192.631759643555,39.6883087158203,184.283721923828,15.5316905975342,0.258456826210022,11.4417495727539,1.0,0.0187231209129095,2.72516131401062,0.0745031982660294,0.392598330974579,0.607401669025421,0.0,1.07779157161713,-0.3755843937397,221.092697143555,342.059722900391
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.890227913856506,-0.0445420481264591,0.817269086837769,-168.334442138672,375.416229248047,65.3234481811523,0.0259875152260065,174.940368652344,-20.4605884552002,11.9374809265137,50.4242973327637,-77.3251800537109,543.750671386719,-9.39866352081299,32.3980712890625,408.93017578125,145.683090209961,38.5850677490234,172.449127197266,35.3209342956543,0.251584976911545,5.48353576660156,3.0,0.109772078692913,0.730815172195435,0.315075814723969,0.309580206871033,0.690419793128967,0.0,0.902563869953156,-0.366458684206009,142.207061767578,317.147430419922
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.9579176902771,-0.0215866807848215,0.435465037822723,-32.200496673584,145.680877685547,20.2595882415771,0.0311205312609673,213.42219543457,-7.22162866592407,10.4110918045044,14.0782623291016,-10.7723836898804,177.881378173828,-2.41593050956726,17.6327209472656,320.462677001953,91.6580505371094,18.5683097839355,48.7362174987793,13.5516910552979,0.61592823266983,3.4829363822937,1.0,0.0420823283493519,8.67119884490967,0.222987800836563,0.181022301316261,0.8189777135849,1.0,5.19439315795898,-0.0962527766823769,60.5593681335449,273.981567382812
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%2C1-2H3,0.883190751075745,-0.0386510863900185,1.22533237934113,-292.212341308594,826.486877441406,118.836357116699,0.0306770578026772,322.131500244141,-26.0701637268066,20.6916809082031,78.7878570556641,-197.097274780273,1118.69921875,-17.5843296051025,46.7618446350098,595.712280273438,336.114105224609,46.0374450683594,557.465515136719,29.7985534667969,0.18797579407692,13.9565410614014,4.0,0.116809248924255,3.13705563545227,0.177267998456955,0.26120725274086,0.738792777061462,0.0,0.735878825187683,-0.433227986097336,176.184326171875,498.315826416016
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,-0.0154623799026012,0.360976219177246,-43.910530090332,127.822677612305,32.0606994628906,0.0305588394403458,173.021408081055,-5.47527122497559,10.8209686279297,0.0,-15.5488386154175,171.733200073242,-1.93880867958069,16.2962398529053,354.102752685547,93.3280563354492,23.841516494751,45.2623596191406,13.118483543396,0.127306953072548,3.83173489570618,0.0,0.0,1.72556531429291,0.127917096018791,0.255690395832062,0.744309604167938,0.0,1.69221341609955,-0.124005049467087,90.5406646728516,263.562072753906
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.850539922714233,-0.12006713449955,0.172992751002312,-308.920257568359,65.988883972168,119.89640045166,0.0293107107281685,-247.17268371582,-45.800163269043,11.1807069778442,57.0122413635254,-117.839065551758,374.909149169922,-17.4706840515137,56.9808692932129,324.4423828125,25.611234664917,22.9287929534912,25.1717643737793,3.19320702552795,0.362385421991348,4.26493215560913,0.0,0.149460092186928,10.0623168945312,0.221260190010071,0.823987007141113,0.176012992858887,1.0,6.47083139419556,-0.809848010540009,314.313659667969,67.1409759521484
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,,,,,,,,,,,22.9283084869385,,17.0316905975342,,,1.0,,,,,,0.0,,,,
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.774968683719635,-0.0804939419031143,0.857342898845673,-328.385650634766,428.365478515625,108.330535888672,0.0350797288119793,66.0114440917969,-40.2182426452637,17.5273456573486,112.435333251953,-164.075622558594,756.751098632812,-20.0947666168213,57.7455863952637,387.207763671875,141.312698364258,29.5131378173828,214.029861450195,16.8428630828857,0.208062425255775,8.75741767883301,4.0,0.225031286478043,3.60855746269226,0.194940939545631,0.433941394090652,0.566058576107025,0.0,0.147135108709335,-0.657240390777588,216.815826416016,282.827270507812
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.714228630065918,-0.0748566463589668,0.375483781099319,-137.691162109375,141.591735839844,70.1059951782227,0.0611785165965557,5.26660203933716,-28.2278022766113,23.069896697998,107.761947631836,-51.9221611022949,279.282897949219,-10.6444635391235,51.2976989746094,269.329528808594,72.0919799804688,16.4191722869873,53.3930320739746,6.98282814025879,0.482346028089523,8.69946098327637,1.0,0.285771369934082,17.5005149841309,0.294250011444092,0.493016809225082,0.506983160972595,1.0,11.4826049804688,-0.365139961242676,185.91242980957,191.17903137207
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.823934078216553,-0.0602485239505768,0.297286838293076,-36.2072219848633,89.681282043457,26.1734752655029,0.0278438199311495,128.139572143555,-18.1749229431152,8.39952945709229,53.1130828857422,-10.9224815368652,125.88850402832,-5.48275327682495,26.5744514465332,248.552764892578,64.8288040161133,13.1763439178467,27.0537796020508,9.70365619659424,0.72569751739502,2.533851146698,1.0,0.17606595158577,38.5440330505371,0.286775320768356,0.287613391876221,0.712386608123779,0.0,3.02126336097717,-0.120024263858795,86.7631378173828,214.902709960938
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.971788823604584,-0.0686137825250626,0.303649336099625,-160.302673339844,111.90438079834,79.9817504882812,0.0315672047436237,-65.5247573852539,-25.2863502502441,11.6335134506226,10.3967084884644,-59.0766067504883,272.207061767578,-9.31881999969482,36.919864654541,358.134918212891,55.8338088989258,25.4007587432861,41.2403030395508,12.1992416381836,0.360843002796173,4.28731775283813,1.0,0.0282111689448357,3.75157952308655,0.17585751414299,0.588899791240692,0.41110023856163,1.0,2.843829870224,-0.434976696968079,217.028198242188,151.503433227539
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.951308131217957,-0.0977860391139984,0.214816763997078,-216.802474975586,77.5723724365234,96.0376052856445,0.0269894972443581,-170.793502807617,-35.311466217041,9.7461633682251,17.583101272583,-78.2894287109375,294.374847412109,-12.7513055801392,45.0576286315918,343.526397705078,34.3624534606934,22.3803787231445,28.0121192932129,4.29962110519409,0.366767317056656,3.51943206787109,1.0,0.0486918836832047,6.44890689849854,0.152148872613907,0.736484348773956,0.263515621423721,1.0,3.40623497962952,-0.600378811359406,265.951507568359,95.1579895019531
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,,,,,,,,,,,,,,,,,,55.01513671875,,9.47686290740967,,,2.0,,,,,,2.0,,,,
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.954334557056427,-0.0157230328768492,0.634750962257385,-15.7810287475586,220.660995483398,8.06594085693359,0.0397089943289757,301.229156494141,-5.46585988998413,13.8041934967041,15.8748607635498,-5.48602151870728,236.442016601562,-1.90011847019196,19.2700538635254,331.759094238281,112.783424377441,30.0354804992676,76.7092514038086,17.9245185852051,0.477567970752716,4.79880666732788,1.0,0.0456654503941536,7.5813250541687,0.174712404608727,0.0667437613010406,0.933256268501282,1.0,4.39450073242188,-0.0453955344855785,23.2023963928223,324.431549072266
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%2Fs1,0.864340603351593,-0.0361656993627548,1.11495041847229,-167.547271728516,674.581970214844,72.8311080932617,0.0297387409955263,364.282318115234,-21.8814468383789,17.9929237365723,82.0784454345703,-101.371650695801,842.129211425781,-13.2389993667603,39.8743705749512,522.954711914062,293.233978271484,56.807788848877,408.144439697266,33.7542114257812,0.237873703241348,10.8863153457642,2.0,0.135659426450729,7.01147603988647,0.190481677651405,0.198956727981567,0.801043272018433,1.0,2.76157069206238,-0.276922464370728,120.37540435791,484.65771484375
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,0.928580343723297,-0.0377928204834461,0.690474033355713,-215.804672241211,334.744262695312,92.1290283203125,0.0498362258076668,104.73607635498,-18.3220920562744,24.1607780456543,34.6245155334473,-104.622871398926,550.548950195312,-8.88261604309082,42.4828720092773,450.179046630859,142.905456542969,35.2035140991211,162.285202026367,13.118483543396,0.324983388185501,11.713231086731,1.0,0.0714196786284447,4.93299913406372,0.187145680189133,0.391980916261673,0.608019113540649,1.0,3.63910031318665,-0.445138394832611,190.033737182617,294.769805908203
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.698184251785278,-0.0799228399991989,0.345359683036804,-122.161315917969,105.897903442383,50.3636894226074,0.0585889145731926,-21.8665313720703,-24.5068016052246,17.9651641845703,92.5459823608398,-37.4584197998047,228.059219360352,-7.51453924179077,42.4719657897949,214.084777832031,43.6587371826172,15.5491724014282,32.4715538024902,6.11282777786255,0.463390409946442,5.50867176055908,1.0,0.301815718412399,16.1001358032227,0.295064926147461,0.535656154155731,0.464343875646591,1.0,12.0235452651978,-0.398398756980896,164.248641967773,142.382110595703
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%2C1-5H3,0.933263421058655,-0.0189261417835951,1.31008088588715,-138.630279541016,829.100036621094,57.374828338623,0.0301741566509008,451.543029785156,-11.9776315689087,19.0960693359375,42.2350158691406,-87.7337951660156,967.730346679688,-7.58018445968628,31.0736999511719,590.626708984375,343.139129638672,46.2586517333984,524.705688476562,37.6853485107422,0.201694160699844,12.0851716995239,4.0,0.066736564040184,2.43546485900879,0.195726349949837,0.143252998590469,0.856746971607208,0.0,1.33699715137482,-0.219053030014038,90.6593475341797,542.202392578125
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,1.0,-0.0129824802279472,0.309321194887161,-36.5500946044922,107.355194091797,30.5941562652588,0.0299280397593975,170.765884399414,-4.50579071044922,10.3870363235474,0.0,-12.6853332519531,143.905288696289,-1.56381130218506,14.8928270339966,347.067016601562,89.8613662719727,20.7479305267334,37.2594451904297,10.9320697784424,0.141303911805153,3.6049976348877,0.0,0.0,1.59977436065674,0.149598017334938,0.253987163305283,0.746012806892395,0.0,3.30610513687134,-0.105311349034309,88.1505737304688,258.916442871094
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.771307229995728,-0.0688643455505371,0.450945019721985,-66.1378631591797,147.850143432617,33.2243919372559,0.0565985180437565,125.197631835938,-22.5783710479736,18.5568065643311,74.9808883666992,-21.6844444274902,213.988006591797,-7.40271091461182,41.1351776123047,252.886459350586,74.2726058959961,15.7959651947021,48.4752349853516,7.74403476715088,0.455542147159576,6.08417081832886,2.0,0.228692770004272,21.6524772644043,0.231710523366928,0.309072732925415,0.690927267074585,0.0,10.5078296661377,-0.201721400022507,101.334861755371,226.532485961914
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.951694488525391,-0.0178109537810087,0.637945711612701,-22.2620811462402,246.602478027344,12.3725614547729,0.0334554761648178,322.542999267578,-6.88495111465454,12.9324531555176,18.6728420257568,-8.60556697845459,268.864562988281,-2.66142702102661,19.817403793335,367.884307861328,137.053863525391,27.8490676879883,95.3259506225586,20.110933303833,0.471219152212143,4.99913215637207,1.0,0.0483055151998997,8.79899978637695,0.170452907681465,0.0828003585338593,0.917199611663818,1.0,2.5678927898407,-0.057590663433075,32.0070686340332,354.550079345703
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%2Fs1,0.861733138561249,-0.0390116274356842,1.09320068359375,-155.558212280273,597.476806640625,61.7049560546875,0.026797765865922,320.736419677734,-21.3213768005371,14.6460247039795,75.5682373046875,-85.0186233520508,753.035034179688,-11.6529636383057,35.967399597168,470.970764160156,236.999908447266,56.807788848877,326.544372558594,33.7542114257812,0.240299105644226,8.00462341308594,2.0,0.138266876339912,7.36354780197144,0.192416131496429,0.206574991345406,0.793425023555756,1.0,0.0726147368550301,-0.28462415933609,112.901290893555,433.6376953125
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.834036469459534,-0.0448228195309639,0.735561192035675,-69.7662506103516,312.759490966797,32.9737319946289,0.0264817140996456,270.100402832031,-19.05859375,11.2599840164185,70.5674362182617,-29.6645011901855,382.525726318359,-8.10368537902832,30.3185787200928,354.631042480469,147.820007324219,31.2062740325928,132.984848022461,22.5517253875732,0.347093939781189,4.78772783279419,2.0,0.165963530540466,5.09069347381592,0.291010826826096,0.182383149862289,0.817616820335388,0.0,1.04331636428833,-0.164079263806343,77.5490341186523,347.6494140625
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.0,-0.0164476782083511,0.473385483026505,-65.3927307128906,195.375427246094,42.7154426574707,0.0297278948128223,205.724472045898,-6.7882776260376,12.2692813873291,0.0,-26.9888553619385,260.768157958984,-2.80165457725525,19.057559967041,412.719512939453,127.621948242188,31.788688659668,80.6352462768555,17.4913120269775,0.155320033431053,5.06377172470093,0.0,0.0,3.91256928443909,0.0986850187182426,0.25076961517334,0.74923038482666,0.0,1.35789740085602,-0.15844352543354,103.497512817383,309.221984863281
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.860969722270966,-0.0472736470401287,0.63384473323822,-94.6961441040039,261.425933837891,45.2339935302734,0.0364036895334721,193.099014282227,-19.497766494751,15.0145101547241,57.3423042297363,-39.0569267272949,356.1220703125,-8.04175090789795,34.5122756958008,355.102416992188,124.876663208008,31.26389503479,107.823745727539,19.3361053466797,0.344407230615616,6.19265556335449,2.0,0.139030277729034,18.1159801483154,0.173381194472313,0.265909224748611,0.734090745449066,0.0,2.61179757118225,-0.229597166180611,109.672859191895,302.771881103516
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.737262189388275,-0.102221108973026,0.289636075496674,-218.613464355469,113.182434082031,100.614059448242,0.0427081473171711,-124.172035217285,-39.9454193115234,16.6892623901367,102.671272277832,-85.428596496582,331.7958984375,-15.6096572875977,56.6346817016602,288.103393554688,52.0907745361328,22.3223781585693,44.2288284301758,6.51962089538574,0.420676082372665,6.52174043655396,1.0,0.262737810611725,10.6864967346191,0.256668001413345,0.658879339694977,0.341120660305023,1.0,3.77588438987732,-0.559436142444611,257.473358154297,133.301315307617
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.733445346355438,-0.0597103796899319,0.580824553966522,-86.1900939941406,200.056610107422,35.721752166748,0.0596768073737621,137.013549804688,-20.5663757324219,20.5548133850098,91.810905456543,-29.6869297027588,286.246704101562,-7.08379077911377,41.1211891174316,252.624633789062,82.9140853881836,19.2583446502686,68.906608581543,10.6616563796997,0.433552473783493,7.0798077583313,0.0,0.266554683446884,14.8411922454834,0.262060046195984,0.301104217767715,0.698895752429962,1.0,10.1336889266968,-0.250235766172409,103.710990905762,240.724533081055
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.79352331161499,-0.051771592348814,0.818872511386871,-158.765441894531,353.245697021484,57.7029113769531,0.0363403037190437,163.853851318359,-22.3332576751709,15.6765012741089,89.0700454711914,-68.4883270263672,512.011108398438,-9.63413333892822,38.0097579956055,342.310516357422,128.386276245117,33.639102935791,152.383316040039,24.4208984375,0.254357188940048,6.76253795623779,4.0,0.206476718187332,3.81314158439636,0.205971166491508,0.310082018375397,0.689917981624603,1.0,0.241575598716736,-0.368040323257446,133.76335144043,297.617218017578
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,0.949209153652191,-0.0342680737376213,0.7208251953125,-249.081588745117,408.618774414062,121.699920654297,0.0406555570662022,137.506164550781,-19.4257621765137,23.0466747283936,28.7921314239502,-141.198471069336,657.700378417969,-11.0120058059692,42.4724388122559,538.084228515625,199.64892578125,46.1138954162598,231.636337280273,24.8361053466797,0.258827358484268,13.0646162033081,1.0,0.0507908463478088,7.45219135284424,0.142039716243744,0.37871590256691,0.621284067630768,0.0,1.74752283096313,-0.439393132925034,214.685104370117,352.191284179688
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.850775480270386,-0.0693581625819206,0.637124598026276,-123.0498046875,225.594131469727,44.2492294311523,0.0547428168356419,104.143699645996,-24.5584545135498,19.3834285736084,52.8376617431641,-43.5696792602539,348.643951416016,-8.69569873809814,43.9418830871582,301.244018554688,81.1246032714844,20.9479293823242,79.8787536621094,12.6720695495605,0.283175587654114,6.86331701278687,3.0,0.149224504828453,9.93318939208984,0.192339435219765,0.352938324213028,0.647061705589294,3.0,7.93972253799438,-0.347518146038055,124.96898651123,229.112686157227
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.811140835285187,-0.0620741993188858,0.91242241859436,-177.619384765625,388.610321044922,56.9029159545898,0.0476686656475067,158.704620361328,-26.4380569458008,20.3025875091553,80.4371109008789,-75.6499710083008,566.229736328125,-11.2602481842041,46.7406463623047,345.473449707031,124.496887207031,30.3058948516846,165.513244628906,18.3781051635742,0.296659052371979,8.64708614349365,3.0,0.188859149813652,7.0714054107666,0.157797455787659,0.313687860965729,0.686312139034271,2.0,3.13125038146973,-0.417034476995468,133.602966308594,292.307586669922
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.896138370037079,-0.040840495377779,0.526197195053101,-82.8440628051758,201.50227355957,42.7244567871094,0.0418132990598679,159.801742553711,-15.6394834518433,16.0120105743408,39.772834777832,-31.7243537902832,284.346343994141,-5.98899269104004,31.6514930725098,343.167755126953,103.91902923584,22.8835163116455,77.1633987426758,13.118483543396,0.507853507995605,6.13164854049683,1.0,0.103861629962921,10.3121843338013,0.285227626562119,0.291349172592163,0.708650827407837,1.0,5.55264139175415,-0.216336607933044,111.56941986084,271.371154785156
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.966097414493561,-0.0243096295744181,0.694087564945221,-110.926620483398,310.534423828125,52.682861328125,0.0408914089202881,211.892501831055,-10.8761167526245,18.2947959899902,15.1680021286011,-49.6285133361816,421.461029052734,-4.86596918106079,29.1709136962891,432.231506347656,147.483459472656,32.228687286377,138.932952880859,20.131311416626,0.332853883504868,8.18508338928223,2.0,0.0339025892317295,3.51940488815308,0.129535809159279,0.263195425271988,0.736804604530334,1.0,2.98595237731934,-0.247936382889748,117.75350189209,329.64599609375
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.874019145965576,-0.0866980850696564,0.36062228679657,-247.708374023438,144.886001586914,101.846084594727,0.037150040268898,-105.224632263184,-34.8323974609375,14.9256467819214,50.6149024963379,-99.5209579467773,392.594360351562,-13.9944953918457,49.7580451965332,351.151733398438,59.5703392028809,19.4371719360352,58.2103614807129,6.88482809066772,0.364541381597519,5.99662685394287,0.0,0.125980854034424,9.86263847351074,0.223060309886932,0.630952417850494,0.369047582149506,1.0,5.25529670715332,-0.616547882556915,253.495635986328,148.27099609375
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.941171050071716,-0.0461628176271915,0.408980488777161,-87.4144592285156,148.242004394531,48.735034942627,0.0415906719863415,93.5598678588867,-16.7325057983398,15.0752544403076,21.3235607147217,-31.684871673584,235.656463623047,-6.06498432159424,31.8077602386475,341.143615722656,82.6474151611328,20.9343433380127,53.7328605651855,8.50565624237061,0.462675213813782,5.46428489685059,1.0,0.0588289424777031,9.86588287353516,0.190973043441772,0.370940208435059,0.629059791564941,1.0,4.27118682861328,-0.241165176033974,134.453659057617,228.013519287109
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.831404089927673,-0.0677465349435806,0.24433296918869,-57.3249740600586,78.2521057128906,43.3696060180664,0.0503541231155396,49.4353179931641,-21.6970672607422,16.1268291473389,53.9959259033203,-18.3593711853027,135.577072143555,-6.94888257980347,37.8238945007324,266.272369384766,59.2021713256836,8.74917221069336,25.0616664886475,5.33082818984985,0.704080760478973,5.16491174697876,1.0,0.168595924973488,38.0174942016602,0.33529144525528,0.422822028398514,0.577178001403809,0.0,17.2823753356934,-0.178990483283997,135.416488647461,184.851806640625
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.767917454242706,-0.0766107738018036,0.334525167942047,-137.20036315918,115.74910736084,64.9380340576172,0.0499434359371662,-29.3432273864746,-26.5081062316895,17.2809352874756,80.3029098510742,-47.4727172851562,252.949462890625,-9.17207336425781,43.7890396118164,265.707214355469,54.7849807739258,17.3999652862549,40.050365447998,6.72203493118286,0.492988258600235,5.97937870025635,0.0,0.232082545757294,18.3218688964844,0.297909945249557,0.542402267456055,0.457597732543945,1.0,12.8512382507324,-0.396521240472794,187.676681518555,158.333450317383
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,0.888619959354401,-0.0479443594813347,0.730414867401123,-197.294784545898,345.693572998047,81.389518737793,0.0435526333749294,129.348541259766,-22.691291809082,20.6127586364746,52.7143783569336,-93.3764419555664,542.988342285156,-10.7394227981567,43.3040504455566,420.569488525391,142.608093261719,36.0055160522461,163.611190795898,15.9924840927124,0.293444722890854,9.75568580627441,1.0,0.111380040645599,3.6102123260498,0.146500036120415,0.363349944353104,0.636650085449219,0.0,3.57981657981873,-0.416863530874252,171.967666625977,301.316192626953
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.983517944812775,-0.008390580303967,0.574571490287781,-17.9119834899902,202.528442382812,10.0956983566284,0.024988504126668,295.203247070312,-2.9575629234314,8.8080997467041,5.80968856811523,-6.31372451782227,220.4404296875,-1.04249966144562,11.7656621932983,346.676391601562,114.150733947754,30.4042739868164,71.3884582519531,21.5937252044678,0.588961839675903,3.10473251342773,1.0,0.0164820365607738,3.42168498039246,0.106841154396534,0.0812554359436035,0.918744564056396,0.0,0.0,-0.0508161447942257,28.6414089202881,323.844665527344
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.939196586608887,-0.050767607986927,0.34376448392868,-85.8647689819336,120.390640258789,51.0590896606445,0.0468066595494747,58.6233940124512,-17.7794532775879,16.3922786712646,21.2941074371338,-30.0709190368652,206.255401611328,-6.22658777236938,34.1717338562012,328.918426513672,71.5897369384766,17.8407573699951,42.1623115539551,6.31924200057983,0.51353257894516,5.74078178405762,1.0,0.0608033835887909,10.9352178573608,0.210716232657433,0.416303128004074,0.583696901798248,1.0,6.30231332778931,-0.245179027318954,145.794570922852,204.41796875
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,,,,,,,,,,,,,,,,,,58.658203125,,35.765796661377,,,6.0,,,,,,4.0,,,,
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.821278214454651,-0.0517598539590836,0.539208114147186,-85.3825531005859,209.924880981445,43.8237724304199,0.0476180799305439,164.191268920898,-20.1511821746826,18.538703918457,69.5801010131836,-33.2411956787109,295.307434082031,-7.84527206420898,38.689884185791,319.740600585938,107.74683380127,21.1235160827637,81.7280960083008,13.118483543396,0.500778317451477,7.21750116348267,1.0,0.178721815347672,14.9033699035645,0.278809010982513,0.289131075143814,0.710868895053864,1.0,11.102087020874,-0.219311624765396,112.564712524414,276.755981445312
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.92997145652771,-0.0283266473561525,0.298394650220871,-38.0759315490723,88.7271499633789,26.5492153167725,0.0346836298704147,118.77513885498,-8.42288017272949,10.3131189346313,20.822868347168,-11.321813583374,126.803077697754,-2.50452923774719,18.7360000610352,276.525451660156,61.8668022155762,16.3275508880615,26.3828678131104,8.97244930267334,0.611802160739899,3.06658840179443,1.0,0.07002854347229,12.7394752502441,0.195750147104263,0.300276070833206,0.699723899364471,0.0,5.70312929153442,-0.128051608800888,89.2865829467773,208.061721801758
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.859154105186462,-0.0546461492776871,0.533320605754852,-72.0861358642578,178.947616577148,32.3291854858398,0.0441822670400143,142.832366943359,-18.3356838226318,14.8246879577637,47.2586936950684,-24.187406539917,251.033752441406,-6.15226030349731,33.1603736877441,288.276123046875,80.2544174194336,18.0299301147461,60.0431518554688,10.9320697784424,0.518762111663818,4.97419881820679,1.0,0.140845879912376,16.620475769043,0.281464129686356,0.287157148122787,0.712842881679535,1.0,4.28387546539307,-0.214839518070221,96.3512115478516,239.183578491211
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%2Fs1,0.890000581741333,-0.0236481372267008,0.714741349220276,-31.3813419342041,272.412231445312,15.005425453186,0.0342285186052322,302.39306640625,-9.013108253479,13.0456514358521,41.9245223999023,-11.9604969024658,303.793579101562,-3.43520212173462,22.0587596893311,339.20947265625,130.257690429688,31.7378597259521,103.825561523438,21.8641395568848,0.492011576890945,4.97214126586914,1.0,0.109999425709248,9.80835151672363,0.263627767562866,0.103298239409924,0.896701753139496,1.0,5.79699420928955,-0.0823367685079575,39.3704719543457,341.763519287109
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%29,0.731521368026733,-0.0641047805547714,0.84722638130188,-243.217910766602,385.293701171875,80.0326461791992,0.056536216288805,102.801460266113,-29.1529731750488,25.7110137939453,122.096221923828,-110.608375549316,628.511596679688,-13.2579183578491,54.8639869689941,332.674468994141,126.783737182617,32.9187240600586,175.220291137695,13.3452768325806,0.260224342346191,11.6926155090332,2.0,0.268478661775589,8.19644832611084,0.158806562423706,0.386974394321442,0.613025605678558,2.0,3.80120277404785,-0.534814357757568,175.984619140625,278.786071777344
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.843238830566406,-0.0557645447552204,0.554822266101837,-160.34814453125,255.111328125,81.5994110107422,0.0450243838131428,104.87858581543,-25.6409454345703,20.7025413513184,72.0799331665039,-73.729248046875,415.45947265625,-11.7898941040039,46.3434867858887,387.727386474609,129.823348999023,29.023136138916,117.302055358887,12.1168632507324,0.31835675239563,9.51918029785156,2.0,0.156761169433594,13.0738048553467,0.213520795106888,0.38595375418663,0.614046216011047,0.0,4.86161708831787,-0.348729014396667,177.464370727539,282.342956542969
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,1.0,-0.0412706173956394,0.276852548122406,-87.1201019287109,99.2475204467773,60.0745010375977,0.025578560307622,23.3275527954102,-14.7949028015137,9.16953372955322,0.0,-31.2312602996826,186.367630004883,-5.30375242233276,23.9644374847412,358.485137939453,68.4370803833008,19.6915512084961,35.5787620544434,8.90844917297363,0.243740737438202,3.2871413230896,0.0,0.0,11.0438623428345,0.243635922670364,0.467463701963425,0.532536268234253,0.0,1.56305229663849,-0.243022918701172,167.57878112793,190.906341552734
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.885042667388916,-0.0380949340760708,0.291236519813538,-36.8893356323242,96.4034881591797,30.3240947723389,0.0324312523007393,147.795211791992,-12.6099710464478,10.7352113723755,38.0525398254395,-12.210901260376,133.292816162109,-4.17408227920532,23.3451824188232,292.961853027344,79.2464370727539,14.1411371231079,31.9109420776367,10.4988632202148,0.784664988517761,3.55350971221924,1.0,0.114957354962826,29.8584976196289,0.30280938744545,0.276754111051559,0.723245918750763,1.0,7.93133640289307,-0.111443296074867,91.6095962524414,239.404800415039
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.801969707012177,-0.0787946432828903,0.415589183568954,-147.315643310547,167.194107055664,75.810302734375,0.0527183264493942,25.4275932312012,-31.6995735168457,21.2089099884033,79.6688232421875,-59.265998840332,314.509735107422,-12.7529354095459,52.9084854125977,322.637390136719,86.0399780273438,20.0339641571045,67.2632217407227,5.88603496551514,0.385465145111084,8.53247547149658,2.0,0.198030322790146,7.82213830947876,0.197033479809761,0.468397706747055,0.531602263450623,1.0,10.4967641830444,-0.366177916526794,188.439300537109,213.866897583008
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.892692387104034,-0.0297333057969809,0.558313071727753,-42.3644485473633,189.218933105469,21.012020111084,0.0250061582773924,214.914947509766,-10.0769710540771,8.47488403320312,36.3678207397461,-14.3578157424927,231.583389282227,-3.41520547866821,18.5518550872803,302.544067382812,93.8492584228516,20.1655158996582,64.128547668457,15.9924840927124,0.453695327043533,2.872239112854,2.0,0.107307597994804,1.84766411781311,0.378768533468246,0.182933896780014,0.817066133022308,0.0,1.14352893829346,-0.12500137090683,61.9984703063965,276.913421630859
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.938713550567627,-0.0348858237266541,0.444269716739655,-99.1134796142578,163.091796875,50.940372467041,0.0386435426771641,89.5729446411133,-12.8066167831421,14.1860790252686,22.4983024597168,-36.3846473693848,262.205291748047,-4.7013201713562,26.992696762085,344.602569580078,83.8226776123047,27.2563438415527,59.8711433410645,10.6616563796997,0.432092308998108,5.20772218704224,0.0,0.0612864308059216,9.72134399414062,0.126548081636429,0.377999544143677,0.622000455856323,0.0,0.811872363090515,-0.269989758729935,138.763961791992,228.3369140625
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.911187827587128,-0.0310297999531031,0.612028300762177,-75.8211975097656,289.869232177734,46.5091285705566,0.0250053480267525,277.222351074219,-14.6963520050049,11.8430480957031,42.0632820129395,-35.9104804992676,365.690399169922,-6.96049499511719,26.539400100708,431.557312011719,177.807342529297,37.0178604125977,137.288024902344,22.8221397399902,0.381623536348343,5.60911130905151,1.0,0.0888121947646141,16.052339553833,0.197305977344513,0.207337111234665,0.792662858963013,0.0,1.11069619655609,-0.160088464617729,98.1991271972656,375.421478271484
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,0.85747617483139,-0.0419868938624859,0.943388760089874,-501.129821777344,638.021362304688,201.2138671875,0.0500593930482864,81.2717819213867,-28.3960704803467,33.8555679321289,96.390007019043,-338.918090820312,1139.15112304688,-19.2044887542725,62.251636505127,579.91796875,256.178619384766,48.5198936462402,431.498931884766,30.5841045379639,0.145495057106018,22.8967914581299,1.0,0.142523840069771,3.69188904762268,0.278312683105469,0.439915120601654,0.560084879398346,0.0,6.55177974700928,-0.740978717803955,297.518096923828,378.789886474609
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%29,0.843010783195496,-0.0467763915657997,0.691447377204895,-125.660957336426,299.992309570312,55.5707664489746,0.0403210148215294,177.693084716797,-20.294469833374,17.4937305450439,68.111572265625,-54.5194358825684,425.653259277344,-8.80498695373535,37.788200378418,365.749816894531,132.664932250977,31.26389503479,130.155075073242,16.6961040496826,0.28043520450592,7.58985424041748,2.0,0.156989246606827,12.7544021606445,0.232679039239883,0.29521906375885,0.70478093624115,1.0,1.66105926036835,-0.289633870124817,128.08415222168,305.777221679688
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.895231425762177,-0.0290008503943682,0.723715782165527,-79.2182464599609,408.554779052734,51.7573356628418,0.0328186452388763,381.157409667969,-16.3716697692871,18.5269069671631,59.1443367004395,-44.7205848693848,487.773040771484,-9.24219608306885,34.8985748291016,505.379425048828,266.929748535156,33.0714454650879,230.638885498047,24.0505542755127,0.457969725131989,10.4588785171509,1.0,0.104768544435501,14.5945100784302,0.242723405361176,0.162408009171486,0.837592005729675,1.0,6.62064123153687,-0.140327572822571,91.6831817626953,472.840576171875
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.947193801403046,-0.0227149985730648,0.715120434761047,-53.3592796325684,281.154022216797,24.6562366485596,0.0412814021110535,267.72900390625,-8.9305419921875,16.230037689209,20.7610931396484,-20.9785308837891,334.513305664062,-3.51109790802002,25.1605796813965,372.395111083984,129.915557861328,25.4455165863037,110.537445068359,16.9504833221436,0.409353107213974,6.38093996047974,0.0,0.0528062209486961,3.89374256134033,0.0947123765945435,0.159513175487518,0.840486824512482,0.0,0.586779594421387,-0.135720312595367,62.7135925292969,330.442596435547
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%2C1-2H3,0.886545956134796,-0.0392680540680885,1.05892062187195,-164.533935546875,624.911865234375,72.5845031738281,0.0432546697556973,344.149841308594,-23.1736660003662,25.5263290405273,66.9538116455078,-97.0981292724609,789.44580078125,-13.6757183074951,48.6999969482422,523.186645507812,275.681243896484,40.3818588256836,368.785797119141,26.6541404724121,0.258870452642441,15.0641193389893,1.0,0.113454028964043,4.40865755081177,0.111979752779007,0.208417013287544,0.791583001613617,0.0,5.07816505432129,-0.27880471944809,122.995307922363,467.145141601562
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.78590190410614,-0.110721461474895,0.210834354162216,-150.721099853516,60.989616394043,59.5744857788086,0.0352067276835442,-122.607360839844,-32.0292205810547,10.1845111846924,61.9337501525879,-43.600212097168,211.710723876953,-9.26533031463623,42.2137298583984,227.343673706055,24.1069431304932,12.8623790740967,17.6429195404053,4.53962087631226,0.532485544681549,2.94614911079407,1.0,0.214098110795021,16.4990673065186,0.395839780569077,0.711920022964478,0.288079977035522,1.0,0.0,-0.521026134490967,205.942398071289,83.3350296020508
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,,,,,,,,,,28.233585357666,,0.86641401052475,,,3.0,,,,,,1.0,,,,
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.899476647377014,-0.0876564830541611,0.356951177120209,-221.661163330078,134.865753173828,88.7529907226562,0.0230337418615818,-91.980827331543,-33.1189765930176,8.70276737213135,37.9804229736328,-83.7495422363281,356.526916503906,-12.5132389068604,41.8217430114746,339.846466064453,54.0001602172852,22.5307579040527,50.9559059143066,9.0712423324585,0.379169851541519,3.28813934326172,0.0,0.100523352622986,9.42693996429443,0.230917051434517,0.621723532676697,0.378276497125626,1.0,3.02925634384155,-0.586673855781555,234.903854370117,142.923034667969
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.780419111251831,-0.0370618775486946,0.45094695687294,-46.4182281494141,156.128784179688,27.4712066650391,0.0516274645924568,187.534027099609,-12.8317213058472,17.8746814727783,76.0242233276367,-16.0711154937744,202.547012329102,-4.4426531791687,30.7064018249512,270.200042724609,92.4000396728516,19.7967224121094,54.0555725097656,12.0252771377563,0.455906242132187,6.18864822387695,0.0,0.219580873847008,13.6718282699585,0.422991335391998,0.229172617197037,0.770827412605286,1.0,19.4728221893311,-0.134069830179214,79.3451156616211,266.879150390625
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.94358617067337,-0.0200996249914169,0.64978963136673,-23.9301071166992,258.162322998047,13.3903932571411,0.0349012054502964,329.894622802734,-7.98560810089111,13.8662958145142,22.4132995605469,-9.5074634552002,282.092407226562,-3.17269277572632,21.8519039154053,374.888061523438,144.457977294922,27.8490676879883,102.568237304688,20.110933303833,0.464744687080383,5.50909805297852,1.0,0.0564138516783714,10.4164619445801,0.166492521762848,0.0848307386040688,0.915169239044189,1.0,2.92810869216919,-0.060231626033783,33.7033653259277,363.597991943359
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,-0.0188615377992392,0.26659944653511,-38.0270805358887,80.4657363891602,29.2350959777832,0.0329872071743011,108.098930358887,-5.6928391456604,9.95628547668457,0.0,-11.4774332046509,118.492820739746,-1.71822762489319,15.6491241455078,301.822631835938,61.8618011474609,17.6543445587158,24.2863807678223,8.74565601348877,0.157267838716507,3.00503206253052,0.0,0.0,5.38604307174683,0.157976180315018,0.320923089981079,0.679076910018921,0.0,3.38641929626465,-0.125991493463516,96.8618469238281,204.96076965332
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.639143764972687,-0.0840703323483467,0.677026391029358,-137.702484130859,237.736694335938,45.2255058288574,0.0529508925974369,93.5620269775391,-29.5211582183838,18.5936183929443,126.714080810547,-48.3539962768555,375.439178466797,-10.3663063049316,48.1147766113281,224.434265136719,78.0796585083008,22.7851371765137,83.4808502197266,11.158863067627,0.337012231349945,6.52911853790283,2.0,0.360856264829636,11.6996278762817,0.204937219619751,0.366777062416077,0.633222937583923,2.0,4.23441123962402,-0.392149031162262,128.793151855469,222.355194091797
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,1.0,-0.0904432758688927,0.184011369943619,-98.2476196289062,66.4248275756836,77.7450408935547,0.0344518646597862,-69.7594604492188,-32.6484146118164,12.4365110397339,0.0,-35.4656448364258,164.672454833984,-11.785496711731,45.0849266052246,360.982208251953,52.563117980957,12.0603790283203,23.9781818389893,4.53962087631226,0.371445685625076,4.4893593788147,0.0,0.0,25.2306060791016,0.390548408031464,0.596624493598938,0.403375506401062,0.0,9.33448791503906,-0.272167474031448,215.370834350586,145.611373901367
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.97484165430069,-0.0199819076806307,0.53205543756485,-68.817497253418,212.397888183594,38.998363494873,0.0366840735077858,203.821197509766,-7.97682857513428,14.6443758010864,10.0432786941528,-27.4721202850342,281.215393066406,-3.18437027931213,22.6212043762207,389.159271240234,120.364303588867,25.6083087921143,84.7897796630859,14.8716907501221,0.443287938833237,5.84607172012329,1.0,0.025158355012536,4.45206451416016,0.173523664474487,0.244714558124542,0.755285441875458,1.0,2.61799263954163,-0.172387421131134,97.690673828125,301.511871337891
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.98979640007019,-0.00955088622868061,0.696256279945374,-46.0222549438477,361.453155517578,30.4391326904297,0.0267851538956165,401.8701171875,-4.95822906494141,13.9051933288574,5.29706859588623,-23.8919048309326,407.475402832031,-2.57400560379028,18.8634223937988,513.841003417969,239.065216064453,33.0714454650879,187.644104003906,25.9665546417236,0.484924793243408,7.21871566772461,1.0,0.0102035831660032,2.56868004798889,0.0717489868402481,0.112944863736629,0.887055158615112,0.0,1.18566429615021,-0.0886512771248817,58.6339797973633,460.504119873047
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.756855905056,-0.0786417201161385,0.329019665718079,-77.0788345336914,107.742012023926,44.7209129333496,0.0409380830824375,54.3287086486816,-25.752311706543,13.4057378768921,79.6208877563477,-25.2405242919922,184.820846557617,-8.43294906616211,39.1580505371094,247.842864990234,62.5115928649902,11.8427581787109,35.2816009521484,6.559241771698,0.678773164749146,4.38989305496216,1.0,0.243144124746323,37.3468894958496,0.373988658189774,0.417046219110489,0.582953751087189,1.0,9.2000150680542,-0.235381275415421,136.567520141602,190.896224975586
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%29,0.810676217079163,-0.0554392449557781,0.768179535865784,-207.638687133789,346.875885009766,76.3515853881836,0.0428197979927063,113.384498596191,-25.0339088439941,19.3355255126953,85.4902267456055,-93.7604370117188,554.514526367188,-11.3042058944702,44.3694343566895,366.065521240234,127.551002502441,31.1587238311768,156.6337890625,15.2612771987915,0.264996498823166,8.7310676574707,2.0,0.189323753118515,11.4635887145996,0.230691328644753,0.374451279640198,0.625548720359802,1.0,0.82706218957901,-0.459829568862915,169.08561706543,282.470123291016
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.907823085784912,-0.0289634149521589,0.643937468528748,-44.5190315246582,301.011596679688,28.1538791656494,0.0243662353605032,346.998626708984,-13.5390844345093,11.3901109695435,43.0885238647461,-20.8106307983398,345.530609130859,-6.32890844345093,24.9291954040527,424.366180419922,190.360015869141,34.8314476013184,140.709274291992,25.0085544586182,0.405153214931488,5.32436084747314,1.0,0.0921768918633461,17.4574527740479,0.175294801592827,0.128842517733574,0.871157467365265,0.0,0.496150642633438,-0.0952371060848236,60.2280387878418,407.226654052734
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,-0.0465525686740875,0.188867583870888,-55.7806816101074,53.2003173828125,40.611270904541,0.0308095030486584,-6.66940498352051,-13.1129503250122,8.67843627929688,0.0,-15.712329864502,108.980995178223,-3.69366240501404,21.7913875579834,281.680511474609,38.7326316833496,16.0739650726318,14.9854917526245,5.88603496551514,0.337058454751968,2.44454622268677,0.0,0.0,23.8549060821533,0.187653392553329,0.511838614940643,0.488161414861679,0.0,0.920625567436218,-0.198028191924095,144.174957275391,137.505554199219
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.81415182352066,-0.0724955648183823,0.324142336845398,-110.349998474121,129.801620483398,73.6843948364258,0.0419085249304771,32.4350624084473,-29.0305843353271,16.7821159362793,74.4222183227539,-44.1892547607422,240.151626586914,-11.6251916885376,45.8127021789551,326.024139404297,86.6728973388672,11.8427581787109,51.978588104248,6.559241771698,0.633866548538208,6.72033739089966,1.0,0.185848161578178,31.7350635528564,0.352618426084518,0.459501355886459,0.540498614311218,1.0,8.5885066986084,-0.275567471981049,184.005645751953,216.440719604492
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.794380009174347,-0.0657863020896912,0.339685589075089,-99.4675674438477,120.380340576172,56.8219375610352,0.0531919598579407,33.7106895446777,-23.3138446807861,18.8505668640137,72.8691482543945,-35.2500648498535,219.847900390625,-8.26213550567627,42.1644134521484,281.518371582031,68.7685852050781,16.8759651184082,42.6612892150879,5.88603496551514,0.580948829650879,6.68040609359741,0.0,0.205619961023331,19.8040828704834,0.351063817739487,0.452438086271286,0.547561883926392,1.0,13.614236831665,-0.280674576759338,160.338424682617,194.049102783203
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.858302116394043,-0.0668431371450424,0.763981401920319,-195.15998840332,341.796264648438,72.7479782104492,0.035517729818821,122.176322937012,-29.9048290252686,15.8902139663696,63.3939514160156,-87.3122711181641,536.956237792969,-13.3790683746338,45.7950439453125,383.994262695312,127.408226013184,30.3907222747803,152.915618896484,18.1052761077881,0.290784299373627,7.10909414291382,1.0,0.141697868704796,5.39934682846069,0.151613429188728,0.363456040620804,0.636543989181519,0.0,0.143041133880615,-0.436220675706863,162.605941772461,284.782257080078
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.842130780220032,-0.0948970913887024,0.33229011297226,-213.87532043457,120.754356384277,84.4047775268555,0.0359962470829487,-101.127296447754,-34.4856414794922,13.0810499191284,57.3697357177734,-77.7223739624023,334.629669189453,-12.532096862793,47.5666923522949,306.030670166016,47.6550788879395,19.4371719360352,43.8821830749512,6.88482809066772,0.38882240653038,4.75365924835205,0.0,0.157869204878807,12.8449354171753,0.236620470881462,0.63914030790329,0.36085969209671,1.0,5.75798225402832,-0.588539004325867,232.263854980469,131.13655090332
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.904832482337952,-0.0890467613935471,0.285624742507935,-178.875762939453,109.079574584961,90.5986328125,0.0351516492664814,-92.5665664672852,-34.0068016052246,13.4243516921997,36.3442993164062,-68.3123321533203,287.955322265625,-12.9871368408203,47.43115234375,345.553924560547,55.2476196289062,20.8671722412109,41.6572952270508,4.97282791137695,0.398700773715973,5.12673616409302,1.0,0.0951675027608871,14.4905014038086,0.164421781897545,0.621192693710327,0.37880727648735,1.0,4.85222005844116,-0.468385934829712,237.232391357422,144.665832519531
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.891737163066864,-0.0344276614487171,0.602264642715454,-34.5557556152344,200.102081298828,16.2560024261475,0.0375042408704758,234.395202636719,-11.438570022583,12.4607620239258,35.9702606201172,-11.481128692627,234.657836914062,-3.80045819282532,23.8993320465088,296.279144287109,94.133674621582,20.8899307250977,66.4838027954102,13.8700704574585,0.497509658336639,4.14008092880249,1.0,0.108262829482555,0.879172146320343,0.243415161967278,0.147260174155235,0.852739810943604,0.0,1.55398094654083,-0.104005463421345,48.9271049499512,283.322296142578
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%2C1-3H3,0.874886691570282,-0.0376501269638538,1.03939926624298,-203.062423706055,637.718078613281,90.9158325195312,0.0296295136213303,317.182312011719,-23.100040435791,18.1790332794189,76.7626342773438,-124.587898254395,840.780456542969,-14.1729097366333,41.2790756225586,536.782165527344,285.521392822266,43.3334808349609,391.268615722656,35.0505180358887,0.225085705518723,11.1536521911621,3.0,0.125113323330879,1.99356770515442,0.217419430613518,0.241516575217247,0.758483409881592,0.0,0.287454515695572,-0.330965936183929,148.181243896484,465.363555908203
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.811527490615845,-0.050520084798336,0.836501896381378,-78.2995300292969,271.504211425781,23.5805511474609,0.0563157089054585,179.268020629883,-16.3973503112793,18.2784423828125,61.1726989746094,-25.4137516021729,349.803741455078,-5.32210350036621,34.6757926940918,263.398223876953,81.765739440918,21.2015151977539,88.1223678588867,13.7784843444824,0.257808536291122,5.93265104293823,4.0,0.188472509384155,9.30912590026855,0.175761759281158,0.223838463425636,0.776161551475525,4.0,4.21093130111694,-0.241240113973618,72.6514587402344,251.919464111328
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.86503654718399,-0.0685799196362495,0.476385772228241,-86.3320693969727,159.785614013672,39.4627304077148,0.0503870770335197,100.103416442871,-23.0025424957275,16.9004421234131,45.2683868408203,-28.9568309783936,246.117691040039,-7.71533441543579,39.9029846191406,290.143859863281,73.0386428833008,20.0511379241943,53.594051361084,11.7888631820679,0.399423480033875,5.66861486434937,2.0,0.134963437914848,13.9285669326782,0.256222575902939,0.350775539875031,0.649224460124969,2.0,10.2367115020752,-0.257390916347504,117.654411315918,217.757827758789
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.861244201660156,-0.031149735674262,0.730838418006897,-33.926383972168,309.853454589844,17.7389144897461,0.0381169430911541,340.289733886719,-13.2065477371216,16.1604347229004,58.8282699584961,-14.3837623596191,343.779815673828,-5.59917783737183,29.3669815063477,365.141540527344,162.011489868164,29.9778594970703,131.368515014648,21.8641395568848,0.488007932901382,6.8515362739563,1.0,0.138755798339844,15.5378656387329,0.258643597364426,0.0986863672733307,0.901313602924347,1.0,6.9805064201355,-0.0800207480788231,41.8400421142578,382.129791259766
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.889404833316803,-0.0345961675047874,0.562817573547363,-48.092414855957,205.685913085938,25.3102149963379,0.0286008603870869,226.945022583008,-12.6434297561646,10.4523992538452,40.4178314208984,-17.5757350921631,253.778335571289,-4.62063646316528,23.0958290100098,325.039672851562,108.248977661133,24.2238941192627,75.1694641113281,19.3361053466797,0.444196999073029,3.81990790367126,2.0,0.110595159232616,0.850374281406403,0.192425072193146,0.189505606889725,0.810494422912598,0.0,0.508326768875122,-0.131595090031624,69.2562484741211,296.201263427734
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.998633563518524,-0.00311868730932474,0.604466021060944,-15.6303853988647,234.516586303711,9.40541076660156,0.0269356034696102,339.48828125,-1.20996689796448,10.4502906799316,0.530143737792969,-6.06416988372803,250.14697265625,-0.469434648752213,11.6602582931519,387.442993164062,141.117752075195,32.7026519775391,90.9861373901367,24.9373474121094,0.465961277484894,4.05443239212036,1.0,0.00136644451413304,0.247026458382607,0.0720965266227722,0.0624848082661629,0.937515199184418,0.0,0.858068466186523,-0.0402872860431671,24.2424278259277,363.730712890625
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.930720031261444,-0.0341106355190277,0.380738794803619,-62.8592109680176,126.460136413574,36.6291580200195,0.0371119193732738,111.582206726074,-11.3296451568604,12.3265027999878,23.0109233856201,-20.8783130645752,189.319351196289,-3.76307439804077,23.6561489105225,309.133148193359,73.6905212402344,20.216344833374,42.0029830932617,10.6616563796997,0.604933142662048,4.09417486190796,0.0,0.0692799463868141,13.920069694519,0.138233885169029,0.332027405500412,0.66797262430191,0.0,0.986830174922943,-0.189252853393555,110.28092956543,221.863128662109
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.789741039276123,-0.0515243113040924,0.536758661270142,-43.8795433044434,168.053176879883,20.2954845428467,0.0309710875153542,183.442108154297,-16.1316909790039,9.69670391082764,65.8297500610352,-13.7381982803345,211.932723999023,-5.05065298080444,25.8283939361572,247.259155273438,77.7291717529297,17.0719299316406,52.6155853271484,13.8060703277588,0.46658119559288,3.03593039512634,2.0,0.210258975625038,3.72055673599243,0.381613403558731,0.207044690847397,0.792955338954926,0.0,3.16832375526428,-0.140150427818298,64.8233947753906,248.265502929688
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0200876463204622,0.316040813922882,-35.171199798584,120.028121948242,32.6871490478516,0.0211244449019432,207.652572631836,-7.6290225982666,8.02278518676758,0.0,-13.3575563430786,155.199325561523,-2.89740180969238,15.6518077850342,379.786773681641,111.550849914551,25.6951026916504,45.5850944519043,17.5848979949951,0.229195594787598,3.04694771766663,0.0,0.0,7.80330514907837,0.0946466848254204,0.22661954164505,0.77338045835495,0.0,1.8550877571106,-0.0926077514886856,86.0671081542969,293.719665527344
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.824707448482513,-0.0950843840837479,0.254171311855316,-197.279510498047,98.8798904418945,100.81364440918,0.0427938438951969,-129.255584716797,-36.990535736084,16.6480255126953,68.1937942504883,-76.7473526000977,296.159393310547,-14.3903732299805,53.6385612487793,320.834716796875,50.5295372009277,19.9023780822754,38.467098236084,4.53962087631226,0.46854367852211,6.4765567779541,0.0,0.175292521715164,13.1701259613037,0.286295801401138,0.666126132011414,0.333873897790909,1.0,11.4762105941772,-0.507108092308044,259.142059326172,129.886459350586
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,1.0,-0.00682938611134887,0.554069697856903,-32.6347007751465,237.940475463867,22.2433166503906,0.0245723035186529,325.849548339844,-2.93282127380371,10.5523653030396,0.0,-14.0146932601929,270.5751953125,-1.25947487354279,13.4851865768433,429.44140625,162.176605224609,30.9426536560059,102.181495666504,24.9373474121094,0.480688333511353,4.53162240982056,1.0,0.0,0.0,0.0680053532123566,0.12061233073473,0.879387676715851,0.0,0.541590392589569,-0.0759933739900589,51.7959289550781,377.645477294922
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.776517271995544,-0.0557510815560818,1.14769291877747,-148.505584716797,476.631164550781,40.9714431762695,0.0388073213398457,217.982604980469,-23.153148651123,16.1164894104004,92.8112640380859,-61.6736335754395,625.136779785156,-9.61538791656494,39.2696380615234,322.483795166016,131.498550415039,29.4191017150879,197.942565917969,23.8208980560303,0.190361648797989,6.6930980682373,6.0,0.223482698202133,2.23703861236572,0.189274147152901,0.237556949257851,0.762443065643311,1.0,0.958339095115662,-0.357590526342392,98.6562271118164,316.638824462891
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,18.3215160369873,,15.7584838867188,,,0.0,,,,,,0.0,,,,
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.988888621330261,-0.0135398032143712,0.517209768295288,-52.7062644958496,187.819717407227,28.8967590332031,0.0386875160038471,203.991012573242,-4.91684818267822,14.0489959716797,4.03498315811157,-19.1397686004639,240.525970458984,-1.78550565242767,18.9658432006836,359.105316162109,102.974113464355,25.6083087921143,68.2049026489258,16.1916904449463,0.459243059158325,5.10175657272339,1.0,0.0111113609746099,1.85303795337677,0.0937117338180542,0.219129204750061,0.780870795249939,0.0,1.94456362724304,-0.14514023065567,79.5746459960938,283.565643310547
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.932359158992767,-0.0268359035253525,0.625219404697418,-43.5577697753906,210.159301757812,19.3976135253906,0.0339253954589367,220.721923828125,-9.02053642272949,11.4035768508911,22.7365818023682,-14.6413736343384,253.717071533203,-3.0321352481842,20.4241142272949,313.400299072266,93.5903930664062,21.1303081512451,70.6422958374023,16.787691116333,0.474806219339371,3.833163022995,2.0,0.0676408410072327,6.96379995346069,0.165455833077431,0.171678513288498,0.82832145690918,1.0,3.56871628761292,-0.129583433270454,57.7074813842773,278.429412841797
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.869861602783203,-0.0388939268887043,0.624972939491272,-89.4071655273438,277.791198730469,48.1045455932617,0.0427563600242138,228.034530639648,-17.2877731323242,19.004566192627,57.8445739746094,-39.7401580810547,367.198364257812,-7.68415832519531,36.2923393249512,386.640594482422,149.462509155273,31.3215160369873,123.474067687988,15.7584838867188,0.319557011127472,8.4472484588623,2.0,0.130138367414474,9.9764347076416,0.101044669747353,0.243484646081924,0.756515324115753,0.0,3.4356791973114,-0.201147705316544,108.225311279297,336.259857177734
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.884347796440125,-0.0453495383262634,0.603381097316742,-99.6110229492188,235.314208984375,45.2347717285156,0.0341931730508804,158.015106201172,-17.6859874725342,13.3350868225098,45.1035194396973,-38.8475685119629,334.925231933594,-6.89740514755249,31.0210742950439,344.88916015625,106.859504699707,20.5919303894043,91.7708129882812,13.8060703277588,0.358534932136536,5.20058584213257,2.0,0.115652225911617,2.57308840751648,0.336031466722488,0.297412723302841,0.702587306499481,0.0,0.380438506603241,-0.255417674779892,115.988777160645,274.003875732422
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%2Fs1,0.880916833877563,-0.0285881161689758,1.08813238143921,-163.400039672852,627.041381835938,68.645393371582,0.0385408587753773,338.007965087891,-16.4740352630615,22.2093505859375,68.6222229003906,-94.1600341796875,790.44140625,-9.493239402771,38.6833839416504,507.632446289062,263.424041748047,51.473445892334,361.335510253906,25.0085544586182,0.239072218537331,12.7982416152954,2.0,0.119083158671856,2.44425344467163,0.208795085549355,0.206719994544983,0.793280005455017,1.0,0.07879588752985,-0.283555239439011,119.123359680176,457.131317138672
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.932037472724915,-0.0213523600250483,0.572831630706787,-18.2346649169922,185.438171386719,9.38229274749756,0.0384472571313381,265.756805419922,-6.91222763061523,12.4462203979492,22.0009651184082,-5.90296125411987,203.672836303711,-2.23763966560364,19.3584480285645,301.720977783203,95.4136047363281,19.0015163421631,60.030403137207,15.7584838867188,0.498373985290527,4.02911472320557,2.0,0.0679625421762466,7.45658922195435,0.193950444459915,0.0895292013883591,0.91047078371048,1.0,3.12783360481262,-0.0563281737267971,28.9825668334961,294.739379882812
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.760058999061584,-0.0609811171889305,0.366285085678101,-61.1304168701172,116.422210693359,34.78271484375,0.0584496706724167,98.9806213378906,-19.3825969696045,18.5779876708984,76.2642593383789,-19.4300518035889,177.552627563477,-6.16067886352539,37.9605865478516,241.581634521484,66.243293762207,10.0827579498291,37.004322052002,6.559241771698,0.701161861419678,5.90493726730347,1.0,0.239940986037254,22.6839828491211,0.376232892274857,0.344294637441635,0.655705392360687,1.0,16.5212383270264,-0.192327216267586,109.432632446289,208.41325378418
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.762079060077667,-0.0706168860197067,0.333629697561264,-104.887092590332,120.059967041016,60.3821754455566,0.0545084364712238,24.2728614807129,-25.4121894836426,19.6154022216797,85.6182174682617,-37.7446632385254,224.947052001953,-9.14482879638672,45.0275917053223,274.241729736328,69.1170043945312,15.4271717071533,43.2047729492188,6.35282802581787,0.407264024019241,7.05879783630371,2.0,0.237920939922333,25.6811141967773,0.2759148478508,0.466274559497833,0.533725440502167,0.0,17.2848815917969,-0.291466414928436,167.793548583984,192.06640625
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.86802726984024,-0.0572540014982224,0.33086970448494,-91.4013214111328,118.666069030762,55.9671173095703,0.0483360588550568,46.5492248535156,-20.5340881347656,17.3356761932373,47.3318748474121,-32.7809867858887,210.0673828125,-7.36452865600586,37.8697624206543,311.317077636719,72.6619491577148,17.1227588653564,42.5594596862793,7.51724195480347,0.507710754871368,6.2174220085144,1.0,0.131972715258598,24.0308990478516,0.255588263273239,0.435104757547379,0.564895272254944,0.0,11.4459781646729,-0.25484898686409,156.049865722656,202.599090576172
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%29,0.832736730575562,-0.0579905062913895,0.996821522712708,-187.401733398438,414.821533203125,53.8894577026367,0.0340575613081455,157.150085449219,-24.1324138641357,14.1728572845459,69.6056518554688,-77.9861450195312,602.223266601562,-10.0425653457642,38.3052711486816,346.53857421875,119.286560058594,34.0294799804688,172.625579833984,23.4725189208984,0.251945078372955,5.89795303344727,4.0,0.1672632843256,4.67817163467407,0.157146871089935,0.311183154582977,0.688816845417023,2.0,0.533742189407349,-0.450328797101974,129.4970703125,286.647155761719
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.858677566051483,-0.044994194060564,0.373518854379654,-30.2771701812744,117.120719909668,20.1960487365723,0.0224689804017544,184.742797851562,-14.1083974838257,7.04538249969482,44.3131141662598,-9.4937219619751,147.397888183594,-4.42383480072021,21.1537799835205,269.247283935547,78.1240768432617,19.3635158538818,36.724422454834,14.0764837265015,0.637060701847076,2.20915293693542,1.0,0.141322419047356,28.2301445007324,0.276179373264313,0.205411151051521,0.79458886384964,0.0,0.729579329490662,-0.0965592935681343,64.4087982177734,249.151596069336
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.930269002914429,-0.0231925062835217,0.494779229164124,-51.6896629333496,165.09489440918,26.5472602844238,0.0401750318706036,174.552841186523,-7.73873329162598,13.4053573608398,23.2674198150635,-17.2474899291992,216.784561157227,-2.58221292495728,21.1440906524658,310.406433105469,84.7909851074219,21.1879291534424,55.0878486633301,14.2320699691772,0.40827602148056,4.47301721572876,2.0,0.0697310268878937,2.72961187362671,0.166304036974907,0.238437935709953,0.761562049388885,0.0,0.941406786441803,-0.154910743236542,79.5605087280273,254.113357543945
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.893529057502747,-0.058916911482811,0.619247615337372,-239.871612548828,305.405059814453,107.000480651855,0.0413652844727039,59.2731475830078,-29.0570735931396,20.4008331298828,52.5101165771484,-118.301635742188,545.276672363281,-14.3305797576904,49.4579048156738,440.677185058594,136.233245849609,33.6299285888672,150.62190246582,11.6500701904297,0.273009747266769,10.0614318847656,2.0,0.106470942497253,4.6636643409729,0.175796866416931,0.439908087253571,0.560091912746429,1.0,0.0331714451313019,-0.486370205879211,216.957077026367,276.230224609375
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.880469262599945,-0.0465738251805305,0.370270520448685,-71.2439346313477,124.124145507812,40.979679107666,0.0330807752907276,90.7353897094727,-15.6127367019653,11.0895214080811,40.0697631835938,-23.8827877044678,195.368087768555,-5.23378849029541,26.7022590637207,295.155792236328,71.3964996337891,20.216344833374,41.6095886230469,9.70365619659424,0.50446617603302,3.71749114990234,1.0,0.119530744850636,20.2138385772705,0.273667603731155,0.364665180444717,0.635334849357605,0.0,1.747114777565,-0.212525367736816,122.245086669922,212.980484008789
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0185147933661938,0.431444555521011,-29.1009082794189,172.280838012695,23.0414848327637,0.0233446303755045,283.905670166016,-7.39317274093628,9.32178401947021,0.0,-11.6203327178955,201.381759643555,-2.9521803855896,16.7149562835693,399.311676025391,136.408325195312,28.9822731018066,68.7937545776367,21.9577255249023,0.320008009672165,3.72229719161987,0.0,0.0,12.5680255889893,0.0750084295868874,0.144506186246872,0.85549384355545,0.0,1.49008738994598,-0.0728776827454567,57.7030067443848,341.608673095703
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%2Fs1,0.881034791469574,-0.0331631451845169,0.638248443603516,-35.453498840332,218.813369750977,16.3884353637695,0.0311977006494999,247.228546142578,-11.3694591522217,10.6956377029419,40.785343170166,-12.154670715332,254.266860961914,-3.89783883094788,22.0650959014893,302.048828125,101.146827697754,30.4042739868164,75.0166931152344,19.6777267456055,0.528392553329468,3.66682982444763,1.0,0.118965223431587,13.859227180481,0.283343851566315,0.139434203505516,0.860565781593323,1.0,4.12444019317627,-0.103412970900536,47.8028106689453,295.031341552734
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.851545929908752,-0.0474839918315411,0.423410922288895,-34.4661064147949,145.799850463867,22.6708889007568,0.0350179225206375,212.670913696289,-16.3509216308594,12.0582799911499,51.1195602416992,-11.8682651519775,180.265960693359,-5.63037395477295,28.409200668335,293.226409912109,95.9032592773438,19.3635158538818,50.2055892944336,14.0764837265015,0.577921748161316,4.15222024917603,1.0,0.148454070091248,29.5431060791016,0.233971536159515,0.191195875406265,0.808804094791412,0.0,8.52802562713623,-0.100091509521008,65.837532043457,278.508453369141
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.96794718503952,-0.0150272352620959,0.624789416790009,-20.2901611328125,235.927597045898,11.2918853759766,0.0293519496917725,317.804473876953,-5.67445516586304,11.0836305618286,12.1035175323486,-7.66179609298706,256.217742919922,-2.14273905754089,16.7580852508545,365.507873535156,131.298477172852,26.8842735290527,89.0889511108398,21.5937252044678,0.560956358909607,4.18530511856079,1.0,0.0320528410375118,6.7895450592041,0.0829982757568359,0.079191081225872,0.920808911323547,0.0,1.69104051589966,-0.0537329129874706,29.9034538269043,347.707946777344
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.700686275959015,-0.0780209228396416,0.743539214134216,-161.070129394531,280.910491943359,52.016357421875,0.0565354600548744,102.438690185547,-29.4764499664307,21.3592014312744,113.081275939941,-60.8525924682617,441.980621337891,-11.1362571716309,50.8356513977051,264.720581054688,90.7178802490234,22.7851371765137,106.12850189209,11.7548627853394,0.297381103038788,8.06954574584961,2.0,0.299313724040985,2.8794858455658,0.187592387199402,0.364428013563156,0.635571956634521,2.0,4.78901672363281,-0.426334917545319,137.681579589844,240.120269775391
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.888746201992035,-0.0401992872357368,0.72065681219101,-133.100799560547,329.336547851562,60.110538482666,0.0355786420404911,193.92626953125,-18.3708724975586,16.2592601776123,50.842414855957,-60.8263969421387,462.437347412109,-8.39539623260498,34.6301345825195,406.152557373047,148.733871459961,32.5974807739258,150.505142211914,20.5645198822021,0.389753848314285,7.43040084838867,2.0,0.111253775656223,12.9534044265747,0.207315981388092,0.287824511528015,0.712175488471985,1.0,3.43051815032959,-0.291252225637436,131.53434753418,325.460632324219
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.891143321990967,-0.0720269307494164,0.125788867473602,-77.3526382446289,43.2450180053711,75.8095703125,0.0359877794981003,-97.2313766479492,-24.7621746063232,12.3722562789917,37.4238967895508,-26.5931034088135,120.597663879395,-8.51300048828125,37.1344337463379,306.366607666016,42.3823432922363,12.0603790283203,14.8672275543213,4.53962087631226,0.332887500524521,4.25346422195435,0.0,0.108856685459614,25.6122627258301,0.755373358726501,0.641410768032074,0.358589202165604,0.0,28.2690124511719,-0.224999353289604,220.510940551758,123.279563903809
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.814571857452393,-0.0506216324865818,0.601053357124329,-201.848098754883,282.943725585938,92.2663726806641,0.0502006597816944,78.7461318969727,-23.8299522399902,23.6317806243896,87.2896270751953,-95.0192718505859,484.791839599609,-11.2178649902344,47.4617347717285,383.456817626953,129.335830688477,29.3919296264648,133.194763183594,12.8480701446533,0.349955379962921,11.1245765686035,0.0,0.185428112745285,12.2286891937256,0.211476296186447,0.416360348463058,0.583639621734619,1.0,8.08876132965088,-0.428783059120178,196.000152587891,274.746276855469
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.854649543762207,-0.0466240383684635,0.352627694606781,-30.1997909545898,116.142311096191,22.3863220214844,0.033381711691618,193.425109863281,-15.3562068939209,10.9946813583374,47.8729705810547,-9.94667625427246,146.342102050781,-5.05775737762451,26.350887298584,281.489440917969,86.0932846069336,18.0299301147461,38.2529106140137,11.8900699615479,0.673323392868042,3.62123489379883,1.0,0.145350441336632,32.2339935302734,0.298523545265198,0.206364348530769,0.793635666370392,0.0,9.42571640014648,-0.0916916728019714,67.9686584472656,261.393768310547
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,1.0,-0.030824301764369,0.314384460449219,-36.238353729248,122.20352935791,34.5576171875,0.0226259380578995,210.899337768555,-11.9816293716431,8.79486656188965,0.0,-14.0861110687256,158.441879272461,-4.65734672546387,20.776496887207,388.707275390625,116.535720825195,22.2783088684082,47.5013999938965,15.501690864563,0.351452738046646,3.41862845420837,0.0,0.0,28.0181484222412,0.111906878650188,0.228717014193535,0.771282970905304,0.0,2.69593858718872,-0.0932278782129288,88.9039611816406,299.803314208984
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.873756766319275,-0.0404763258993626,0.374983608722687,-54.7250442504883,140.168151855469,39.2340927124023,0.0204461365938187,163.87678527832,-15.1299734115601,7.64272689819336,47.1894798278809,-20.4561176300049,194.893203735352,-5.6555552482605,22.7727012634277,326.608612060547,100.490921020508,22.4571018218994,52.394588470459,16.2628974914551,0.574389457702637,2.85683679580688,1.0,0.126243233680725,27.1051387786865,0.248535916209221,0.280795037746429,0.719204962253571,0.0,0.977014899253845,-0.146402686834335,104.960655212402,268.837432861328
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.903722822666168,-0.0307366326451302,0.636335551738739,-47.8887939453125,251.29475402832,24.962646484375,0.0266297813504934,268.486938476562,-12.1381778717041,10.5163450241089,38.0207405090332,-18.9117240905762,299.183563232422,-4.79347801208496,22.6545238494873,356.888427734375,130.990600585938,30.4110660552979,99.2386016845703,23.7089328765869,0.400769293308258,4.153000831604,2.0,0.0962771773338318,0.708217799663544,0.171093374490738,0.160064935684204,0.839935064315796,0.0,0.387407213449478,-0.121265344321728,63.211109161377,331.698059082031
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.959391117095947,-0.018158258870244,0.814607203006744,-79.5607452392578,434.836761474609,44.0713119506836,0.0363665521144867,368.676147460938,-9.69286632537842,19.4124393463135,21.6769886016846,-42.4694709777832,514.397521972656,-5.17404508590698,29.1053066253662,512.122314453125,240.870376586914,41.0762405395508,232.11555480957,24.4837608337402,0.313850402832031,10.3623466491699,1.0,0.0406088754534721,6.80333185195923,0.128780692815781,0.15466782450676,0.845332145690918,1.0,2.93151044845581,-0.149046182632446,82.5615768432617,451.237731933594
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%2B%3B%2Fm00.%2Fs1,,,,,,,,,,,,,,,,,,118.308479309082,,70.4315185546875,,,12.0,,,,,,2.0,,,,
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.800474405288696,-0.0646244361996651,1.06145346164703,-140.140823364258,508.448516845703,49.577766418457,0.0463637374341488,272.011352539062,-30.9558563232422,22.2087688446045,95.5750732421875,-67.1290817260742,648.58935546875,-14.8282146453857,53.1646270751953,383.436553955078,179.874374389648,28.8095169067383,243.552749633789,19.82448387146,0.257154077291489,10.638258934021,1.0,0.199525579810143,5.12641954421997,0.112550802528858,0.21607019007206,0.783929824829102,0.0,1.61050474643707,-0.292562454938889,103.500129699707,375.511505126953
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.885629236698151,-0.0379304252564907,0.677620053291321,-109.918563842773,366.841949462891,67.5703659057617,0.0340625010430813,291.740081787109,-20.5343265533447,18.4403553009033,61.916690826416,-59.5064163208008,476.760498046875,-11.1166315078735,38.974681854248,479.451507568359,225.509170532227,30.4042739868164,198.596557617188,19.6777267456055,0.435015439987183,9.98302268981934,1.0,0.114370755851269,16.2912006378174,0.239683777093887,0.23055300116539,0.769447028636932,1.0,5.86433935165405,-0.203038454055786,124.814064025879,416.554138183594
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.838490664958954,-0.0519955158233643,0.945751786231995,-266.657196044922,505.754119873047,98.7254638671875,0.028183825314045,165.534133911133,-27.8053359985352,15.0716981887817,86.3693923950195,-142.598693847656,772.411315917969,-14.8692951202393,42.8770332336426,448.394714355469,187.247177124023,33.6631011962891,270.459136962891,21.0528984069824,0.216043516993523,8.0598030090332,4.0,0.161509335041046,1.13824474811554,0.203545659780502,0.345226943492889,0.654773056507111,0.0,0.0768148377537727,-0.498644530773163,184.614974975586,350.149108886719
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.867741286754608,-0.0384372808039188,0.287373065948486,-53.0719566345215,87.6658401489258,35.093204498291,0.0319973342120647,74.9847412109375,-11.7256517410278,9.76108551025391,40.3467559814453,-16.1900959014893,140.73779296875,-3.57701969146729,21.4867382049561,264.712585449219,57.9680023193359,17.5445518493652,26.7432842254639,8.85544872283936,0.446474432945251,2.97771048545837,0.0,0.132258698344231,18.0137939453125,0.272993803024292,0.377098113298416,0.622901916503906,0.0,2.11198043823242,-0.173972561955452,115.037300109863,190.022048950195
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.942612588405609,-0.068123996257782,0.304726719856262,-128.076919555664,112.289535522461,72.3526611328125,0.0414041429758072,-24.2027645111084,-25.1031875610352,15.2571201324463,21.1468448638916,-47.1953964233398,240.366455078125,-9.25033855438232,40.3603057861328,347.345733642578,63.4341239929199,19.3539657592773,41.3778610229492,5.64603519439697,0.463573008775711,5.62213563919067,1.0,0.057387437671423,9.8031063079834,0.190252125263214,0.532840251922607,0.467159777879715,1.0,5.63553857803345,-0.347569853067398,196.347671508789,172.144912719727
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.886183738708496,-0.0860462486743927,0.302357763051987,-176.966278076172,112.272499084473,84.3603744506836,0.0209974087774754,-83.0535583496094,-31.9509792327881,7.79682779312134,42.2626342773438,-65.7117080688477,289.23876953125,-11.8641452789307,39.7478065490723,329.060699462891,53.5206527709961,23.7667579650879,41.6894035339355,9.19324207305908,0.377435147762299,2.89514422416687,1.0,0.113816261291504,15.9514036178589,0.204858437180519,0.611834526062012,0.388165444135666,0.0,1.12099874019623,-0.476582676172256,227.188446044922,144.134902954102
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.949284672737122,-0.0801188498735428,0.341156601905823,-187.849014282227,119.666549682617,75.1587982177734,0.0328697487711906,-77.7722396850586,-28.103063583374,11.5296297073364,17.7892684936523,-65.8912734985352,307.515563964844,-9.85763359069824,39.6326942443848,332.977935791016,47.8788452148438,20.4019641876221,41.9751014709473,7.31803512573242,0.342803776264191,4.04421615600586,1.0,0.0507153123617172,6.09822797775269,0.166753813624382,0.610860168933868,0.389139801263809,1.0,1.02785968780518,-0.535537540912628,214.269729614258,136.497482299805
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.725442826747894,-0.133084833621979,0.339389145374298,-139.514190673828,85.7502975463867,39.5367546081543,0.0485827066004276,-60.3025436401367,-33.6253051757812,12.2749404907227,69.3698043823242,-35.2497520446777,225.26448059082,-8.49579334259033,45.9002456665039,183.290893554688,24.3006706237793,7.99337911605835,21.6657295227051,6.88862085342407,0.433564394712448,3.10139489173889,1.0,0.274557173252106,14.4711780548096,0.461804836988449,0.619335055351257,0.380664974451065,1.0,0.0,-0.552179992198944,156.48161315918,96.1790771484375
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.728080868721008,-0.0648832470178604,0.806485891342163,-106.297149658203,301.940765380859,36.4970893859863,0.0510351806879044,179.422668457031,-24.2916793823242,19.1070938110352,101.80396270752,-39.7966575622559,408.237915039062,-9.09457683563232,43.3987731933594,272.586669921875,103.671257019043,19.6339302062988,113.043792724609,13.8060703277588,0.358029544353485,7.15351724624634,3.0,0.271919101476669,11.1547250747681,0.261761009693146,0.260380387306213,0.739619612693787,1.0,1.22657263278961,-0.283920437097549,97.4839782714844,276.906646728516
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.947524130344391,-0.0185508225113153,0.706213414669037,-24.2559623718262,301.238800048828,13.5588998794556,0.0354913845658302,362.98095703125,-7.91294527053833,15.1390247344971,22.3838481903076,-10.3465003967285,325.494781494141,-3.37530589103699,23.0519695281982,404.171112060547,168.390228271484,30.9426536560059,128.494903564453,22.2973461151123,0.432430922985077,6.45762586593628,1.0,0.0524758845567703,9.67946815490723,0.154916271567345,0.0745202824473381,0.925479710102081,1.0,3.64639759063721,-0.0568648017942905,31.786994934082,394.767944335938
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.330876797437668,-0.145964831113815,0.430896997451782,-331.011138916016,163.682723999023,96.5527954101562,0.0538715235888958,-128.487991333008,-55.4469413757324,20.4639110565186,254.176544189453,-125.73957824707,494.69384765625,-21.0623569488525,75.9108505249023,125.688545227051,47.7446899414062,16.5737934112549,62.1773529052734,8.06620693206787,0.228176265954971,7.77352523803711,1.0,0.66912317276001,10.3711290359497,0.153453320264816,0.66912317276001,0.330876797437668,0.0,4.47843503952026,-0.871391296386719,254.176544189453,125.688545227051
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.858013927936554,-0.0441914238035679,0.439823359251022,-31.9175701141357,166.643051147461,23.0756797790527,0.0422553792595863,257.078338623047,-16.7435245513916,16.0099849700928,53.796573638916,-12.0931301116943,198.560607910156,-6.34389162063599,32.7535095214844,325.089721679688,120.479141235352,19.3635158538818,63.1387672424316,14.0764837265015,0.577871263027191,6.06596326828003,1.0,0.141986072063446,31.087495803833,0.228377759456635,0.160744711756706,0.839255273342133,0.0,14.1345157623291,-0.0842404961585999,60.9039688110352,317.982330322266
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%29,0.775376260280609,-0.0526241548359394,0.997404396533966,-183.823028564453,454.815704345703,59.8512229919434,0.0419087782502174,193.493560791016,-23.9965782165527,19.1103744506836,102.428276062012,-83.8231735229492,638.638732910156,-10.9424228668213,43.1069526672363,353.571044921875,148.08415222168,34.6278953552246,207.395660400391,21.5501041412354,0.240300014615059,8.71431732177734,2.0,0.224623754620552,1.47134637832642,0.202323764562607,0.287835687398911,0.712164282798767,1.0,0.909881770610809,-0.403121292591095,131.252883911133,324.746429443359
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.818210124969482,-0.0404007509350777,0.366434782743454,-46.8772735595703,117.920791625977,29.4576206207275,0.0388669446110725,138.728622436523,-13.0011920928955,12.5076036453247,58.5010185241699,-15.0853729248047,164.798065185547,-4.18385744094849,25.5087947845459,263.304656982422,74.1012802124023,14.9431371688843,37.947582244873,9.83886337280273,0.520833790302277,4.02501821517944,0.0,0.181789889931679,15.8710479736328,0.483215779066086,0.284452795982361,0.715547204017639,1.0,13.5438785552979,-0.145669505000114,91.5385360717773,230.267150878906
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.891983449459076,-0.0431289561092854,0.573957204818726,-89.3861846923828,213.52018737793,40.8395385742188,0.0400544926524162,152.455017089844,-16.0445804595947,14.9008359909058,40.1836776733398,-33.2529220581055,302.906372070312,-5.96881055831909,30.9454174041748,331.830444335938,97.5549545288086,22.3519306182861,79.4325180053711,14.7640695571899,0.428198307752609,5.54332113265991,0.0,0.108016543090343,8.88986492156982,0.0925065875053406,0.29509511590004,0.704904913902283,0.0,0.541112542152405,-0.240276336669922,109.779541015625,262.234558105469
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.799671769142151,-0.0622591376304626,0.195454880595207,-33.7941017150879,56.6835784912109,31.4138317108154,0.0354246012866497,73.3677368164062,-18.0556793212891,10.2734346389771,58.0968856811523,-9.80057621002197,90.4776763916016,-5.23630046844482,28.3291149139404,231.91162109375,52.6911010742188,6.98917198181152,16.4387187957764,5.33082818984985,0.971684873104095,2.97938346862793,1.0,0.200328215956688,56.4518661499023,0.373753756284714,0.373507589101791,0.626492381095886,0.0,11.0958242416382,-0.11652796715498,108.320381164551,181.688125610352
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.963524699211121,-0.0229110568761826,0.444330811500549,-54.1474227905273,156.786911010742,31.9622459411621,0.0379826612770557,171.700119018555,-8.08441352844238,13.4025917053223,12.8707122802734,-19.106502532959,210.934341430664,-2.85267233848572,21.4870052337646,339.990051269531,92.5484771728516,24.2747230529785,55.3239517211914,12.6852769851685,0.481080412864685,4.72924900054932,1.0,0.0364753268659115,6.1918478012085,0.213993474841118,0.256702750921249,0.743297278881073,1.0,4.69610214233398,-0.153452649712563,90.5803298950195,262.280456542969
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.827710688114166,-0.0595669709146023,0.588202595710754,-40.0142402648926,192.236022949219,18.4023818969727,0.050248708575964,214.20442199707,-19.4676418304443,16.4222526550293,56.3074951171875,-13.0774307250977,232.250274658203,-6.36240291595459,35.889892578125,270.511901855469,88.4085388183594,13.1831369400024,62.8264617919922,11.0948629379272,0.538345456123352,5.36711072921753,2.0,0.172289326786995,9.82747077941895,0.166586115956306,0.172289326786995,0.827710688114166,1.0,3.83263516426086,-0.122435331344604,56.3074951171875,270.511901855469
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.979652881622314,-0.0171237401664257,0.416214346885681,-50.0090293884277,136.760772705078,28.9088459014893,0.0363763459026814,152.621612548828,-5.62656211853027,11.9526319503784,6.68570184707642,-16.4320945739746,186.769805908203,-1.84879016876221,17.579195022583,321.896850585938,79.0576477050781,22.5147228240967,44.9372024536133,14.0052766799927,0.493833303451538,3.92742609977722,1.0,0.0203470997512341,3.30162215232849,0.11196544021368,0.267757564783096,0.732242405414581,0.0,1.45146632194519,-0.152196243405342,87.98046875,240.602081298828
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,,,,,,,,,,16.6963443756104,,10.6616563796997,,,0.0,,,,,,0.0,,,,
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,1.0,-0.0162556432187557,0.340566366910934,-58.4701499938965,125.696731567383,43.248104095459,0.0345626920461655,134.726089477539,-5.99965620040894,12.7564487457275,0.0,-21.5802459716797,184.166870117188,-2.21436166763306,18.7561054229736,369.081451416016,92.9730072021484,27.7879295349121,46.3923301696777,10.9320697784424,0.122065909206867,4.70816850662231,0.0,0.0,1.58158898353577,0.124977208673954,0.317484617233276,0.682515382766724,0.0,2.84492969512939,-0.158420726656914,117.177673339844,251.903762817383
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.921012401580811,-0.0290404390543699,0.461450189352036,-20.2914867401123,129.735397338867,10.690845489502,0.0339817330241203,205.095504760742,-8.16463565826416,9.55386638641357,22.2071323394775,-5.70489263534546,150.026885986328,-2.2954638004303,17.7185020446777,258.939971923828,68.3528518676758,18.5683097839355,36.4747314453125,13.5516910552979,0.617441117763519,2.68604207038879,1.0,0.0789875909686089,13.711597442627,0.221564680337906,0.135252341628075,0.864747643470764,1.0,3.69570422172546,-0.0721739083528519,38.025806427002,243.121307373047
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.858428001403809,-0.0451480858027935,0.461458057165146,-62.3019638061523,152.669357299805,31.7219944000244,0.034613836556673,139.075576782227,-14.9368486404419,11.4516839981079,46.8378562927246,-20.6120586395264,214.971313476562,-4.941725730896,26.3885326385498,284.003387451172,77.7339324951172,21.5499305725098,50.5093193054199,10.9320697784424,0.554238498210907,3.78868937492371,0.0,0.141572013497353,18.9093322753906,0.335192173719406,0.289815247058868,0.710184752941132,1.0,4.2637038230896,-0.188313782215118,95.8828277587891,234.958404541016
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,1.0,-0.0714713260531425,0.214827984571457,-54.4679069519043,70.3260879516602,46.773323059082,0.025795491412282,41.599235534668,-23.3968544006348,8.44441223144531,0.0,-17.8306140899658,124.793998718262,-7.65919399261475,31.8412666320801,327.360015869141,60.3912506103516,13.64075756073,23.0219497680664,7.39924192428589,0.449470728635788,2.76436305046082,0.0,0.0,30.8166656494141,0.199925646185875,0.436462551355362,0.563537418842316,0.0,2.89848756790161,-0.166385337710381,142.880386352539,184.479629516602
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.909618258476257,-0.0292526204138994,0.337673962116241,-28.6193695068359,101.343933105469,19.8353404998779,0.0376708172261715,167.942474365234,-8.7794017791748,11.3059015274048,27.1256885528564,-8.58934783935547,129.963302612305,-2.63490581512451,20.0853042602539,272.997924804688,70.2388381958008,16.3275508880615,30.4157066345215,8.97244930267334,0.60963761806488,3.3931679725647,1.0,0.0903817266225815,16.5368404388428,0.192768275737762,0.220211163163185,0.779788851737976,0.0,5.68021965026855,-0.0953586027026176,66.0905685424805,234.03303527832
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.534457206726074,-0.10272741317749,0.584438800811768,-98.0886001586914,175.676422119141,32.3734817504883,0.0777387619018555,85.1902618408203,-30.8788242340088,23.3674869537354,139.937469482422,-29.4844455718994,273.765014648438,-9.28186321258545,54.2463111877441,160.652435302734,57.9808158874512,12.6447582244873,52.8065605163574,6.559241771698,0.420636683702469,7.02403116226196,2.0,0.465542823076248,15.7646999359131,0.23176221549511,0.358294874429703,0.64170515537262,2.0,9.44916248321533,-0.326320350170135,107.699829101562,192.890090942383
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.85051828622818,-0.0466933511197567,0.316945821046829,-30.713752746582,94.9835433959961,21.9448986053467,0.0221160352230072,153.230163574219,-13.9932422637939,6.62781810760498,44.7972526550293,-9.2044153213501,125.697296142578,-4.19354867935181,20.6210613250732,254.886581420898,67.8655014038086,16.2699298858643,28.465030670166,11.8900699615479,0.714009404182434,1.98624992370605,1.0,0.14948171377182,31.9856624603271,0.308901399374008,0.244346961379051,0.755653023719788,0.0,1.04916942119598,-0.102487184107304,73.2268371582031,226.457000732422
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.847339808940887,-0.0515913516283035,0.526968777179718,-91.0007858276367,187.741592407227,41.4374885559082,0.0393646880984306,123.646644592285,-18.3802967071533,14.024341583252,54.3877983093262,-32.420581817627,278.742401123047,-6.54829406738281,32.4046401977539,301.879241943359,85.4887161254883,25.0767230987549,66.8861465454102,14.9632768630981,0.380082637071609,4.99641036987305,2.0,0.152660205960274,18.1307392120361,0.191340863704681,0.326469153165817,0.673530876636505,0.0,2.79809665679932,-0.255428582429886,116.310195922852,239.956848144531
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.791459918022156,-0.156022787094116,0.258152097463608,-329.519195556641,75.6496276855469,69.8404388427734,0.0304925888776779,-183.613983154297,-45.721363067627,8.93563556671143,61.1111755371094,-96.5632400512695,405.168823242188,-13.3983192443848,54.6570014953613,231.931671142578,16.0336742401123,10.7575855255127,22.1685829162598,9.40441417694092,0.272291779518127,2.61852407455444,1.0,0.208540067076683,7.50641441345215,0.306040614843369,0.813288629055023,0.186711385846138,1.0,0.0,-1.12447440624237,238.328414916992,54.7144355773926
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,1.0,-0.0799137726426125,0.168642103672028,-220.31640625,69.7612457275391,129.965789794922,0.0154746435582638,-214.698791503906,-33.0574913024902,6.40131092071533,0.0,-91.137077331543,290.077667236328,-13.6747102737427,39.4588012695312,413.664489746094,41.1525230407715,30.2807579040527,28.8577518463135,11.7192420959473,0.162995100021362,2.64799499511719,0.0,0.0,10.7345304489136,0.217010170221329,0.759508371353149,0.240491628646851,0.0,0.0,-0.532596826553345,314.181640625,99.4828491210938
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.797101676464081,-0.0697685033082962,0.541237473487854,-129.045639038086,203.063125610352,54.6952209472656,0.0321967490017414,83.6175079345703,-26.1759586334229,12.0796747207642,76.1240081787109,-48.4157333374023,332.108764648438,-9.82077598571777,38.2556343078613,299.059051513672,86.0670928955078,25.8719291687012,76.1858444213867,12.8480701446533,0.33776119351387,4.53208875656128,2.0,0.202898308634758,14.3227729797363,0.191861912608147,0.388564378023148,0.61143559217453,0.0,0.681819260120392,-0.343953818082809,145.782760620117,229.400268554688
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.941538572311401,-0.0549704730510712,0.324312835931778,-99.6926574707031,106.527954101562,52.1590957641602,0.0418664589524269,10.8874187469482,-18.0563087463379,13.7519960403442,19.2029857635498,-32.7463302612305,206.220611572266,-5.93100738525391,31.8083038330078,309.269866943359,55.7353172302246,17.8407573699951,34.9915428161621,6.31924200057983,0.479131400585175,4.51715707778931,1.0,0.0584614053368568,9.2007532119751,0.197765305638313,0.483427226543427,0.516572773456573,1.0,5.91496467590332,-0.303503483533859,158.792709350586,169.680130004883
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.819810569286346,-0.110618233680725,0.201936930418015,-242.781997680664,73.9316711425781,102.749382019043,0.0346585400402546,-195.186538696289,-40.4987373352051,12.6889314651489,65.9696350097656,-88.8855743408203,316.713684082031,-14.8271017074585,53.1876678466797,300.143035888672,31.2891139984131,21.4155864715576,27.0673217773438,3.86641407012939,0.413545697927475,4.64557886123657,0.0,0.180189430713654,11.847975730896,0.251303434371948,0.766566216945648,0.233433783054352,1.0,9.37861728668213,-0.663134634494781,280.649627685547,85.4630661010742
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.928321480751038,-0.0214102696627378,0.554576754570007,-12.3163614273071,159.511489868164,5.92992925643921,0.0383988469839096,246.394027709961,-6.15818071365356,11.0445613861084,20.6167011260986,-3.54252362251282,171.827850341797,-1.77126181125641,17.2027416229248,267.0107421875,76.7996139526367,20.7615165710449,45.8798789978027,17.078483581543,0.5,3.17671895027161,2.0,0.0716784968972206,5.1099967956543,0.0734926536679268,0.0716784968972206,0.928321480751038,0.0,1.5851628780365,-0.0428205393254757,20.6167011260986,267.0107421875
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,1.0,-0.104213997721672,0.136264145374298,-311.898559570312,56.0298118591309,143.326095581055,0.0145454844459891,-285.950958251953,-42.8512649536133,5.98088979721069,0.0,-128.248107910156,367.928375244141,-17.6198101043701,48.8321533203125,411.185302734375,25.7472648620605,23.1747932434082,23.0386371612549,4.86520719528198,0.142810046672821,2.45925402641296,0.0,0.0,8.4466028213501,0.198917925357819,0.847715437412262,0.152284562587738,0.0,1.23862862586975,-0.758535265922546,348.568145751953,62.6171760559082
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.92070335149765,-0.0366787649691105,0.606706619262695,-165.391723632812,307.667144775391,89.9090423583984,0.0362871438264847,152.5166015625,-18.6001777648926,18.4015827178955,40.212158203125,-83.8718414306641,473.058868408203,-9.43234062194824,37.0017623901367,466.898101806641,167.251770019531,37.6771011352539,156.021179199219,19.682897567749,0.276937991380692,9.33163166046143,1.0,0.0792966708540916,11.1362743377686,0.0669617801904678,0.34962186217308,0.650378167629242,0.0,1.20580399036407,-0.326145499944687,177.296829223633,329.813415527344
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.870957314968109,-0.0813881605863571,0.4108647108078,-196.551803588867,156.550811767578,80.8144607543945,0.0265796612948179,-43.1644668579102,-31.0111389160156,10.1275854110718,49.1688385009766,-74.8916702270508,353.102600097656,-11.8161010742188,41.1387252807617,331.858795166016,64.3675994873047,24.0447578430176,59.6501846313477,10.2732419967651,0.339994519948959,3.85889005661011,2.0,0.129042699933052,3.76655411720276,0.318322151899338,0.556642174720764,0.443357825279236,0.0,0.240259259939194,-0.515846610069275,212.096054077148,168.931579589844
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%2C1-3H3,0.9130859375,-0.0505301393568516,0.988572955131531,-212.503952026367,495.925750732422,75.4894256591797,0.0306766927242279,200.698654174805,-25.3488616943359,15.3892164230347,43.6011428833008,-106.604354858398,708.4296875,-12.7164649963379,40.7380752563477,458.057098388672,176.171569824219,42.8598594665527,248.785247802734,27.1381397247314,0.260415077209473,7.72012710571289,3.0,0.0869140326976776,3.54500365257263,0.162676706910133,0.299964755773544,0.700035214424133,0.0,0.0,-0.423603028059006,150.479797363281,351.178436279297
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,,,,,,,,,,,,,,,,,,36.143482208252,,30.5745182037354,,,4.0,,,,,,0.0,,,,
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.861321628093719,-0.0460742302238941,0.148891821503639,-178.176071166992,66.5251388549805,145.359420776367,0.0297256279736757,-203.864318847656,-20.5860500335693,13.2814655303955,61.9617462158203,-79.6093978881836,244.701217651367,-9.19788551330566,33.8675155639648,384.840087890625,54.2724685668945,29.4123783111572,29.7235527038574,14.0496206283569,0.653269469738007,5.93418312072754,0.0,0.138678357005119,15.1439599990845,0.396946519613266,0.728137254714966,0.271862715482712,1.0,15.3935661315918,-0.398780971765518,325.333068847656,121.468765258789
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,-0.104612328112125,0.134053036570549,-49.8094863891602,31.9136066436768,34.5434494018555,0.0204432867467403,-52.1323738098145,-24.9047431945801,4.86687231063843,0.0,-11.8579959869385,81.7230911254883,-5.92899799346924,29.7716159820557,238.067016601562,22.1324520111084,10.5471715927124,7.59757661819458,5.21282815933228,0.5,1.15864169597626,0.0,0.0,36.3754539489746,0.198054999113083,0.609490990638733,0.390509039163589,0.0,0.298971027135849,-0.209224656224251,145.099685668945,92.9673156738281
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.841832160949707,-0.0546375662088394,0.581752717494965,-95.783332824707,211.799102783203,41.2762107849121,0.0398942790925503,137.322341918945,-19.8919353485107,14.5243368148804,57.5842628479004,-34.8719062805176,307.582427978516,-7.24207019805908,34.4162712097168,306.486419677734,91.2712478637695,24.111930847168,77.1098403930664,13.8060703277588,0.40962690114975,5.2878851890564,1.0,0.158167809247971,4.25798368453979,0.177199512720108,0.311407029628754,0.688592970371246,0.0,2.66931629180908,-0.263089954853058,113.374168395996,250.696502685547
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.921980917453766,-0.0355667658150196,0.506363570690155,-128.556243896484,222.356521606445,70.6429443359375,0.041331872344017,117.379531860352,-15.6182279586792,18.1498260498047,34.2600746154785,-56.4521598815918,350.912750244141,-6.85834217071533,33.7680549621582,404.864135742188,122.187141418457,31.4899291992188,97.6421356201172,15.3100700378418,0.311061859130859,7.97002792358398,1.0,0.0780190974473953,10.6570024490356,0.106447644531727,0.366348147392273,0.633651852607727,0.0,4.00941467285156,-0.292755961418152,160.872344970703,278.251861572266
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.82116961479187,-0.0370828434824944,0.526481151580811,-21.524959564209,158.184112548828,10.8126564025879,0.0438343957066536,228.480285644531,-11.1417407989502,13.1702814102173,53.7305526733398,-6.46729040145874,179.709075927734,-3.34759616851807,24.3120212554932,246.724853515625,79.4607925415039,17.603515625,47.527271270752,13.118483543396,0.661579966545105,3.95708203315735,1.0,0.178830370306969,17.6917419433594,0.350636571645737,0.119776703417301,0.880223274230957,1.0,9.46329498291016,-0.0716411173343658,35.9875564575195,264.467834472656
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.76684433221817,-0.0610468797385693,0.375895231962204,-78.7003021240234,111.427185058594,36.3730850219727,0.0494777783751488,51.0251274108887,-18.0962181091309,14.6667718887329,69.1146774291992,-23.3292465209961,190.127487182617,-5.36428880691528,32.7629890441895,227.316802978516,51.4985389709473,16.2177581787109,33.0305252075195,7.10224199295044,0.471541583538055,4.34769296646118,1.0,0.233155652880669,10.1521615982056,0.193486675620079,0.413934379816055,0.586065649986267,1.0,5.8083963394165,-0.265492379665375,122.703178405762,173.728302001953
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.637911558151245,-0.0955474674701691,0.701708555221558,-122.597145080566,242.166580200195,40.0298156738281,0.0515910163521767,113.126922607422,-32.9743766784668,17.8045711517334,124.960319519043,-42.3094902038574,364.763732910156,-11.3797845840454,50.7789497375488,220.149597167969,79.0710372924805,16.5403442382812,83.5740814208984,11.6196556091309,0.372160762548447,6.14453363418579,3.0,0.362088471651077,17.434886932373,0.270037800073624,0.336100161075592,0.663899838924408,1.0,1.47766447067261,-0.355240881443024,115.991493225098,229.118408203125
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.728670597076416,-0.135220006108284,0.458953648805618,-299.567047119141,163.611480712891,82.1931381225586,0.0551005452871323,-104.63899230957,-48.2043151855469,19.6426849365234,96.7256774902344,-106.792068481445,463.178527832031,-17.1842632293701,67.8470001220703,259.762359619141,44.8905868530273,15.7785863876343,58.3255386352539,7.5414137840271,0.228948265314102,7.00238275527954,1.0,0.271329373121262,4.76061677932739,0.153675153851509,0.646763682365417,0.353236317634583,1.0,4.50907325744629,-0.840328514575958,230.563507080078,125.924522399902
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,,,,,,,,,,,,,,,,,,60.6614799499512,,23.1405181884766,,,5.0,,,,,,1.0,,,,
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%2C5H2,0.842706680297852,-0.0772941410541534,0.536534905433655,-310.929260253906,253.29052734375,122.816055297852,0.037034060806036,-48.2266387939453,-36.4894676208496,17.4832553863525,74.2559432983398,-146.785278320312,564.219787597656,-17.2261600494385,53.9727210998535,397.829864501953,100.048950195312,35.5119285583496,119.574859619141,11.7720699310303,0.301302284002304,8.25359630584717,0.0,0.157293319702148,4.30753517150879,0.18223349750042,0.551078259944916,0.448921740055084,2.0,5.27707386016846,-0.658628702163696,260.156219482422,211.929580688477
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.933490037918091,-0.0299931261688471,0.488557666540146,-74.752555847168,250.197479248047,60.3314361572266,0.0206637121737003,276.497589111328,-15.3599166870117,10.5821876525879,34.0607223510742,-38.2818717956543,324.950042724609,-7.86603689193726,25.9421043395996,478.053833007812,201.929870605469,28.6442737579346,128.129776000977,20.6357269287109,0.47148671746254,5.41929197311401,1.0,0.0665099695324898,16.0591793060303,0.209037065505981,0.230043217539787,0.769956767559052,0.0,0.552210450172424,-0.145968422293663,117.808479309082,394.306060791016
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.755703628063202,-0.0850938335061073,0.828211188316345,-220.481338500977,329.091918945312,63.3429832458496,0.0252846106886864,78.5276641845703,-33.8122596740723,10.0469074249268,97.0718154907227,-87.6088485717773,549.5732421875,-13.4353923797607,43.8591690063477,300.280853271484,94.5461654663086,25.0427227020264,130.765548706055,18.1932773590088,0.226982742547989,3.99216556549072,4.0,0.244296371936798,3.51653051376343,0.213865876197815,0.401186436414719,0.598813593387604,0.0,0.59859561920166,-0.554875671863556,159.412506103516,237.940170288086
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,,,,,,,,,,,40.2346878051758,,18.0953121185303,,,3.0,,,,,,3.0,,,,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.983165085315704,-0.0575435645878315,0.44499796628952,-266.358215332031,215.296112060547,129.445510864258,0.0296349450945854,-51.2910232543945,-27.8403663635254,14.3377933502197,8.1449556350708,-128.867752075195,481.654327392578,-13.4695510864258,42.1781578063965,475.668762207031,104.630210876465,32.1403427124023,104.163215637207,12.3376560211182,0.308893978595734,6.93682098388672,0.0,0.0168348997831345,2.51592779159546,0.157588109374046,0.553007006645203,0.446992993354797,0.0,0.713654458522797,-0.550538778305054,267.552368164062,216.261352539062
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.8649662733078,-0.0487569645047188,0.543022930622101,-49.7386512756348,178.689086914062,23.5778865814209,0.0359832979738712,185.760696411133,-16.0441436767578,11.8407936096191,44.4346961975098,-16.3671798706055,228.427734375,-5.27954387664795,27.884937286377,284.62890625,84.7049713134766,19.3635158538818,58.8000755310059,13.118483543396,0.559560000896454,3.89637446403503,1.0,0.135033756494522,18.5012702941895,0.303332686424255,0.217743486166,0.782256543636322,1.0,3.44911479949951,-0.151152089238167,71.6514587402344,257.412139892578
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.951013088226318,-0.108735889196396,0.0804954245686531,-260.595764160156,29.4733657836914,120.443374633789,0.0171232614666224,-291.742065429688,-39.8135986328125,6.26967477798462,17.9365310668945,-95.4170227050781,290.069122314453,-14.577733039856,46.0832748413086,348.213043212891,13.6221389770508,20.7999992370605,10.7916603088379,3.42000007629395,0.260772943496704,2.29563879966736,1.0,0.0489868931472301,4.67736196517944,0.23927104473114,0.898391902446747,0.101608075201511,0.0,2.56594038009644,-0.711719393730164,328.945831298828,37.2037544250488
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.957218527793884,-0.0155416196212173,0.831678867340088,-48.8215255737305,448.314300537109,28.5358047485352,0.0318581722676754,433.172424316406,-8.37766933441162,17.1730632781982,23.0612545013428,-26.3171138763428,497.135833740234,-4.51596021652222,25.5507335662842,515.986083984375,262.036254882812,40.2234115600586,241.662643432617,28.8565883636475,0.357797801494598,9.25709438323975,1.0,0.0427814982831478,8.25126552581787,0.128179311752319,0.098205603659153,0.901794373989105,1.0,3.06810736656189,-0.0905700102448463,52.9374732971191,486.109893798828
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.819328308105469,-0.0925603359937668,0.437522083520889,-186.252822875977,154.498489379883,68.1575317382812,0.0363048501312733,-32.9071044921875,-32.6850509643555,12.8200263977051,63.799072265625,-65.769889831543,340.751312255859,-11.5417976379395,45.5050773620605,289.322509765625,56.5373268127441,22.2847576141357,54.556755065918,9.31524181365967,0.370684623718262,4.52702808380127,0.0,0.18067167699337,12.6152296066284,0.225817576050758,0.546594560146332,0.453405410051346,1.0,3.91151356697083,-0.527446687221527,193.014343261719,160.107238769531
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.8754922747612,-0.0441436842083931,0.83706796169281,-125.474983215332,378.309326171875,50.8727416992188,0.0315253250300884,226.818115234375,-19.9505500793457,14.2477378845215,56.2707366943359,-56.7078857421875,503.784301757812,-9.01656627655029,34.1982879638672,395.675018310547,153.382217407227,25.821102142334,170.975296020508,20.094898223877,0.339600324630737,6.43920469284058,3.0,0.124507717788219,4.50688695907593,0.258689552545547,0.249064892530441,0.750935077667236,0.0,0.146437883377075,-0.277632832527161,112.563819885254,339.381927490234
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.901209473609924,-0.0550042726099491,0.479722559452057,-84.9280090332031,175.354446411133,43.5972709655762,0.0184639599174261,126.992240905762,-20.1058788299561,6.74918699264526,36.1112022399902,-31.0439929962158,260.282440185547,-7.34936332702637,26.8550662994385,329.421844482422,90.0171356201172,31.4538955688477,64.0978469848633,18.6461048126221,0.416658699512482,2.46705102920532,1.0,0.0987905263900757,15.046046257019,0.223426312208176,0.326291710138321,0.673708319664001,0.0,0.0,-0.232340157032013,119.270401000977,246.262634277344
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.973529517650604,-0.0409331619739532,0.461786150932312,-49.6516761779785,145.072341918945,25.1652851104736,0.0301119387149811,153.945373535156,-12.8593502044678,9.45981025695801,8.31582832336426,-15.598313331604,194.724014282227,-4.0398268699646,22.3191604614258,305.838989257812,73.527961730957,21.7467231750488,45.5751762390137,15.2312774658203,0.606658339500427,2.9718451499939,1.0,0.0264704786241055,5.04486656188965,0.118422865867615,0.254984855651855,0.745015144348145,0.0,0.0,-0.158048436045647,80.1047210693359,234.050094604492
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.878501713275909,-0.0319799557328224,0.457973271608353,-15.5074377059937,112.127578735352,7.28307580947876,0.0509193763136864,185.340423583984,-7.82979106903076,12.4668111801147,29.746955871582,-3.79675316810608,127.63501739502,-1.91700160503387,20.2966022491455,215.087371826172,52.660774230957,11.0543441772461,27.4526805877686,8.74565601348877,0.515679061412811,3.05230331420898,2.0,0.121498301625252,10.0696458816528,0.263350993394852,0.121498301625252,0.878501713275909,1.0,5.91907739639282,-0.0633384957909584,29.746955871582,215.087371826172
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.888848423957825,-0.0461753234267235,0.548958957195282,-125.543785095215,210.587051391602,54.963005065918,0.0488739684224129,97.0562057495117,-17.7133922576904,18.7486228942871,42.639030456543,-48.1600608825684,336.130828857422,-6.79506349563599,36.4620170593262,340.972625732422,92.1949005126953,25.0699291229248,80.7836456298828,10.9320697784424,0.425906836986542,7.19219064712524,1.0,0.111151546239853,9.6428279876709,0.242122560739517,0.373496800661087,0.626503229141235,1.0,4.84204721450806,-0.327267915010452,143.277725219727,240.333938598633
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.813125908374786,-0.0523930341005325,1.1055736541748,-183.180236816406,572.325561523438,64.9758148193359,0.027183685451746,266.642547607422,-27.1224536895752,14.0722579956055,96.7396697998047,-94.8274459838867,755.505798339844,-14.0405607223511,41.1947135925293,420.933258056641,203.00944519043,38.997444152832,296.277435302734,29.7985534667969,0.216248527169228,7.28482723236084,4.0,0.186874106526375,0.806765139102936,0.179498538374901,0.242460399866104,0.757539629936218,0.0,0.406439065933228,-0.353853225708008,125.515182495117,392.157745361328
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.870689630508423,-0.0505694560706615,0.630912065505981,-178.914138793945,297.491729736328,83.4986953735352,0.050014603883028,117.363121032715,-23.8448352813721,23.5832080841064,60.9732475280762,-84.3627471923828,476.405883789062,-11.2434711456299,47.4280433654785,410.55322265625,138.838516235352,31.1519298553467,140.27522277832,13.8060703277588,0.307006597518921,11.1201066970825,1.0,0.129310339689255,4.18799257278442,0.1481723934412,0.375549793243408,0.624450206756592,0.0,6.89187717437744,-0.379436045885086,177.081665039062,294.444793701172
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.776282429695129,-0.0508268028497696,0.759746015071869,-101.636581420898,358.038024902344,49.1044654846191,0.0335424765944481,262.863739013672,-23.9526462554932,15.8072328567505,105.429191589355,-47.8972702026367,459.674591064453,-11.2879285812378,39.759880065918,365.830963134766,172.981674194336,29.4462738037109,168.729049682617,20.6357269287109,0.339877158403397,7.44931888580322,2.0,0.223717600107193,10.4730195999146,0.265375077724457,0.221105486154556,0.778894484043121,1.0,1.34365582466125,-0.215669795870781,104.198211669922,367.061950683594
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.936170399188995,-0.0208322200924158,0.61730945110321,-17.1940174102783,190.843170166016,7.89921283721924,0.0444735586643219,258.050903320312,-6.44034671783447,13.7491416931152,19.7331295013428,-5.31558513641357,208.037185668945,-1.99105370044708,20.189489364624,289.420043945312,87.6764678955078,19.0015163421631,58.9997711181641,14.4384841918945,0.465595871210098,4.25059080123901,2.0,0.0638296157121658,4.01788854598999,0.181707128882408,0.0826487690210342,0.917351245880127,2.0,3.36853718757629,-0.0556165017187595,25.5511302947998,283.60205078125
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.768120765686035,-0.0655243545770645,0.526017606258392,-99.6469268798828,174.434524536133,39.9805335998535,0.047885574400425,90.4861450195312,-21.7287578582764,15.8795013427734,76.8942794799805,-33.044261932373,274.081451416016,-7.20554876327515,37.6082611083984,254.719192504883,69.9869537353516,19.2583446502686,57.8448371887207,10.6616563796997,0.436047166585922,5.26585674285889,0.0,0.231879234313965,16.2056560516357,0.263501137495041,0.363566845655441,0.636433184146881,1.0,5.6135048866272,-0.300491183996201,120.563659667969,211.0498046875
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.910441040992737,-0.0408423691987991,0.644456386566162,-171.881423950195,303.912384033203,80.3377838134766,0.0527297966182232,130.861480712891,-19.2604217529297,24.8662872314453,42.2341575622559,-81.0557403564453,475.793792724609,-9.08281803131104,44.126708984375,429.345275878906,142.049362182617,32.1167221069336,143.318817138672,14.9632768630981,0.281295627355576,11.72642993927,2.0,0.089558944106102,11.8802833557129,0.196526169776917,0.361251920461655,0.638748109340668,0.0,7.070472240448,-0.364480316638947,170.358978271484,301.220458984375
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.76134842634201,-0.0496515519917011,0.929623901844025,-50.4523620605469,337.470245361328,17.139289855957,0.0627523586153984,268.591369628906,-18.0244083404541,22.7802391052246,86.6348190307617,-18.3151168823242,387.922607421875,-6.54318523406982,40.8046455383301,276.383209228516,114.642807006836,21.9323081970215,122.507781982422,18.1076908111572,0.369088262319565,8.26963710784912,3.0,0.238651558756828,8.4825496673584,0.19631652534008,0.130057796835899,0.869942188262939,1.0,7.73908996582031,-0.138980314135551,47.2133255004883,315.804718017578
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.976866006851196,-0.0129923094063997,0.354076683521271,-28.4328022003174,123.514511108398,22.7702579498291,0.0281583219766617,218.285354614258,-4.53217840194702,9.82262134552002,8.06996631622314,-9.91837024688721,151.947311401367,-1.58098459243774,14.3548002243042,340.765502929688,98.9159317016602,15.4747228622437,43.0862426757812,12.6852769851685,0.72658497095108,3.42647886276245,1.0,0.0231340173631907,5.86351633071899,0.279890567064285,0.187122777104378,0.812877237796783,1.0,3.95652985572815,-0.0815077722072601,65.2750625610352,283.560424804688
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.833565950393677,-0.0858307480812073,0.371280461549759,-62.2956695556641,101.549140930176,28.4428730010986,0.0353653207421303,65.5268783569336,-23.4756183624268,9.67278957366943,45.5214805603027,-17.0385265350342,163.844802856445,-6.42083024978638,33.1484069824219,227.989105224609,46.3651695251465,12.9295511245728,27.7747650146484,8.07244873046875,0.652766108512878,2.64561033248901,1.0,0.166434064507484,19.7798004150391,0.35086378455162,0.380211442708969,0.619788587093353,1.0,5.34013605117798,-0.227763280272484,103.991851806641,169.518737792969
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.850732862949371,-0.0510638616979122,0.587060570716858,-123.941711425781,241.438049316406,57.3744583129883,0.037661474198103,132.25212097168,-21.0008296966553,15.4888830184937,61.3884887695312,-50.9730110168457,365.379760742188,-8.63692760467529,36.4897155761719,349.877502441406,111.765258789062,29.9303092956543,99.2952575683594,17.1496906280518,0.335459798574448,6.37005090713501,2.0,0.149267107248306,18.1134624481201,0.160438537597656,0.339213401079178,0.6607865691185,0.0,1.72054123878479,-0.301366299390793,139.506942749023,271.759063720703
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.875147104263306,-0.0371226854622364,0.513024151325226,-61.6373825073242,257.653503417969,48.6916084289551,0.0330709777772427,308.321258544922,-18.6439361572266,16.6090679168701,62.7042274475098,-30.9558277130127,319.290863037109,-9.36344814300537,35.253002166748,439.520660400391,203.538223266602,28.2754802703857,129.399993896484,19.2445182800293,0.413069576025009,8.34148693084717,1.0,0.124852888286114,25.9012088775635,0.181147009134293,0.193044617772102,0.806955397129059,0.0,11.0746355056763,-0.122728653252125,96.9518051147461,405.273071289062
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,1.0,-0.0638707205653191,0.300860404968262,-60.2332992553711,92.7203140258789,37.4021530151367,0.019482085481286,65.4575729370117,-19.6839218139648,6.00406360626221,0.0,-18.5629291534424,152.95361328125,-6.06626653671265,25.6879863739014,308.183837890625,57.5751190185547,21.5879306793213,28.5748996734619,11.7720699310303,0.337834596633911,1.85035538673401,0.0,0.0,20.9890327453613,0.164897680282593,0.393801093101501,0.606198906898499,0.0,0.0,-0.195446014404297,121.363128662109,186.820693969727
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.630619466304779,-0.0857692733407021,0.671728909015656,-137.329833984375,234.551208496094,45.0244140625,0.0530049987137318,91.2854080200195,-29.9485187530518,18.5080413818359,128.978591918945,-47.9521942138672,371.881042480469,-10.4572849273682,48.4565582275391,220.19677734375,76.8990325927734,22.7851371765137,81.8995056152344,11.158863067627,0.338392823934555,6.46255207061768,2.0,0.369380563497543,11.8632001876831,0.205735564231873,0.369284301996231,0.630715668201447,2.0,4.37834310531616,-0.393297582864761,128.94499206543,220.230392456055
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,1.0,-0.0754476115107536,0.261653810739517,-67.3214874267578,86.6607131958008,47.9593811035156,0.0215050131082535,41.5971755981445,-24.9885292053223,7.12253999710083,0.0,-22.2971267700195,153.982208251953,-8.27629375457764,32.1110687255859,331.203704833984,61.7365188598633,19.8279304504395,28.7023506164551,11.7720699310303,0.373046219348907,2.35901165008545,0.0,0.0,26.8394298553467,0.107733801007271,0.437203049659729,0.562796950340271,0.0,2.25221109390259,-0.203263074159622,144.803268432617,186.400451660156
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,1.0,-0.0753370523452759,0.230951935052872,-94.1832809448242,80.3557662963867,65.3238983154297,0.0251538269221783,-27.5643005371094,-26.2122364044189,8.75184345245361,0.0,-32.769458770752,174.539047241211,-9.12009811401367,34.9640808105469,347.932861328125,55.7333755493164,15.4007577896118,27.9584121704102,7.39924192428589,0.340854078531265,3.04505372047424,0.0,0.0,20.3542346954346,0.193016529083252,0.539611518383026,0.460388481616974,0.0,0.0,-0.270693838596344,187.748580932617,160.184280395508
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.718763649463654,-0.0770992487668991,0.413252741098404,-116.358764648438,144.488967895508,54.5318145751953,0.0631891265511513,37.705509185791,-26.9568481445312,22.0933361053467,98.3309860229492,-40.6834754943848,260.847747802734,-9.42514514923096,49.0501823425293,251.307281494141,67.7151031494141,15.5491724014282,50.5188751220703,6.11282777786255,0.462030112743378,7.72467565536499,1.0,0.281236320734024,16.2897186279297,0.294157326221466,0.446079254150391,0.553920745849609,1.0,12.0646505355835,-0.332797557115555,155.966384887695,193.671890258789
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.766246378421783,-0.0745730847120285,0.403288453817368,-87.6588363647461,164.527740478516,57.8522758483887,0.0614843256771564,124.35179901123,-30.4232406616211,25.0834789276123,95.3634033203125,-35.761775970459,252.186569213867,-12.4116306304932,55.506721496582,312.602020263672,108.583511352539,11.8427581787109,67.1216278076172,6.559241771698,0.638587474822998,10.2331924438477,1.0,0.233753651380539,32.5170097351074,0.339341580867767,0.347595185041428,0.652404844760895,1.0,15.0814237594604,-0.214868307113647,141.80680847168,266.158599853516
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.94652396440506,-0.0447216555476189,0.260262221097946,-66.6157073974609,78.8380126953125,42.024341583252,0.0264488812536001,25.4538059234619,-13.5469779968262,8.01183319091797,16.1988372802734,-20.1790733337402,145.453720092773,-4.10361814498901,21.5588111877441,286.718780517578,49.734748840332,17.8407573699951,23.8814239501953,8.29924201965332,0.487146615982056,2.42692542076111,1.0,0.0534760467708111,7.89120864868164,0.335770219564438,0.457985609769821,0.542014420032501,0.0,1.82679712772369,-0.219913616776466,138.731918334961,164.18571472168
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.931404292583466,-0.0318068042397499,0.365224152803421,-62.3457260131836,117.139747619629,35.7327919006348,0.0402972660958767,97.9148712158203,-10.2015180587769,12.9246959686279,22.0009651184082,-19.9963836669922,179.485473632812,-3.27197217941284,23.1262149810791,298.732879638672,67.1374053955078,21.607551574707,37.5706787109375,8.97244930267334,0.456806927919388,4.14538717269897,1.0,0.068595714867115,10.0501937866211,0.149195104837418,0.347358047962189,0.652641952037811,0.0,4.20483827590942,-0.19438461959362,111.409484863281,209.324356079102
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.840449810028076,-0.0424174256622791,0.566301226615906,-68.4672698974609,201.560043334961,32.1210098266602,0.0385273583233356,175.429931640625,-15.0973682403564,13.7128009796143,56.7876892089844,-24.3691272735596,270.027313232422,-5.37351131439209,28.8101692199707,299.136047363281,94.5606918334961,27.7371025085449,71.7399978637695,15.3048982620239,0.475043147802353,4.8807110786438,0.0,0.159550160169601,16.6673450469971,0.28706431388855,0.253556847572327,0.746443152427673,1.0,6.22979164123535,-0.192365005612373,90.2468948364258,265.676818847656
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.828916549682617,-0.0483671389520168,0.822292983531952,-62.0505714416504,287.593780517578,21.7082653045654,0.0367382429540157,225.608871459961,-16.9162197113037,12.8490581512451,59.8357810974121,-21.7019481658936,349.644348144531,-5.91638278961182,29.7652778625488,289.910369873047,100.614097595215,20.9675159454346,100.584815979004,17.908483505249,0.378663122653961,4.49390840530396,3.0,0.171083465218544,4.71256256103516,0.258468717336655,0.177467674016953,0.822532296180725,0.0,1.25178790092468,-0.177416026592255,62.0686340332031,287.677490234375
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.705323815345764,-0.0836105868220329,0.679180204868317,-164.133926391602,242.696075439453,51.5158538818359,0.0675924271345139,69.0046081542969,-29.8771381378174,24.1532611846924,105.298645019531,-58.6510963439941,406.830017089844,-10.6762018203735,54.0303993225098,252.038162231445,76.1737365722656,20.656343460083,86.7242431640625,8.08565616607666,0.302698880434036,8.63084888458252,3.0,0.294676184654236,11.0859889984131,0.192760556936264,0.403445988893509,0.596554040908813,3.0,3.72269749641418,-0.459325581789017,144.166107177734,213.170715332031
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.881794035434723,-0.0418158173561096,0.870344996452332,-204.470321655273,429.785491943359,78.6115646362305,0.0312955565750599,175.422882080078,-20.6490879058838,15.4540739059448,58.3713302612305,-100.969589233398,634.255798339844,-10.1967353820801,36.1031608581543,435.439147949219,165.237213134766,36.7314796447754,212.232574462891,30.8545188903809,0.237950250506401,7.63138389587402,3.0,0.118205942213535,2.95457720756531,0.249823182821274,0.32237833738327,0.67762166261673,0.0,0.49544420838356,-0.414066404104233,159.193786621094,334.616668701172
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.982769131660461,-0.00942296907305717,0.481589734554291,-16.1883583068848,157.600494384766,9.97565937042236,0.0254892334342003,266.284027099609,-3.08367156982422,8.34136486053467,5.63881540298462,-5.29764890670776,173.788848876953,-1.00913321971893,11.4250364303589,321.611724853516,97.1172485351562,20.6971015930176,51.5748443603516,17.2208976745605,0.706711530685425,2.72971606254578,1.0,0.0172308813780546,3.98501563072205,0.111853905022144,0.0931495800614357,0.906850397586823,0.0,1.22979545593262,-0.049467783421278,30.4832496643066,296.767272949219
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,,,,,,,,,,23.2051372528076,,13.4948625564575,,,2.0,,,,,,1.0,,,,
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,1.0,-0.0634393915534019,0.209231957793236,-57.4684410095215,78.8535003662109,59.8755569458008,0.0260365083813667,59.1204528808594,-23.9084796905518,9.81241035461426,0.0,-21.6582012176514,136.32194519043,-9.01041793823242,33.720890045166,376.871215820312,82.1563568115234,13.64075756073,29.7176151275635,7.39924192428589,0.479308158159256,3.69801497459412,0.0,0.0,31.3204517364502,0.139952003955841,0.421564102172852,0.578435897827148,0.0,1.36880481243134,-0.152488276362419,158.875381469727,217.995834350586
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.804830729961395,-0.0744133591651917,0.361765295267105,-141.574722290039,119.986267089844,59.5418128967285,0.0485896095633507,-27.3749465942383,-24.680591583252,16.1156578063965,64.7315673828125,-46.9559211730957,261.561004638672,-8.18578243255615,40.7962493896484,266.937255859375,50.4623985290527,17.3999652862549,39.7957038879395,6.72203493118286,0.454008400440216,5.34506130218506,0.0,0.195169284939766,12.1538648605347,0.276288628578186,0.541268467903137,0.45873150229454,1.0,10.4883127212524,-0.426855683326721,179.521881103516,152.146942138672
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.878272950649261,-0.0384868644177914,0.390090465545654,-53.1415405273438,152.320129394531,39.435489654541,0.0215574987232685,188.485992431641,-15.0281143188477,8.41763973236084,47.5312232971191,-20.7503833770752,205.461669921875,-5.86808586120605,23.4457530975342,342.942626953125,113.03434753418,22.4571018218994,59.4770317077637,16.2628974914551,0.569150924682617,3.28686833381653,1.0,0.121727034449577,27.0524406433105,0.24625052511692,0.258644551038742,0.74135547876358,0.0,1.11517155170441,-0.136095002293587,100.993934631348,289.479919433594
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.0,-0.0632877051830292,0.168534606695175,-83.9846572875977,51.0748748779297,57.1098594665527,0.0248169470578432,-73.8444747924805,-19.1795120239258,7.52084350585938,0.0,-25.4517803192139,135.059539794922,-5.81240320205688,26.7003555297852,303.052734375,34.7310905456543,17.5871715545654,15.4783792495728,5.21282815933228,0.286732971668243,2.27921199798584,0.0,0.0,18.0543975830078,0.218197420239449,0.621834397315979,0.378165632486343,0.0,1.1116464138031,-0.277128875255585,188.448593139648,114.604118347168
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.761484324932098,-0.0558990351855755,0.427871465682983,-47.4929695129395,173.596420288086,35.3603286743164,0.0459220074117184,231.412353515625,-22.6794109344482,18.6315212249756,96.7708206176758,-19.268892288208,221.089385986328,-9.20151233673096,41.3109321594238,308.950134277344,129.249176025391,14.5099296569824,70.4317092895508,10.9320697784424,0.726159512996674,7.55919885635376,1.0,0.238515704870224,37.5965995788574,0.384863525629044,0.214813426136971,0.785186588764191,1.0,17.3174133300781,-0.117058202624321,87.1543121337891,318.566650390625
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.558526396751404,-0.118297263979912,0.582268118858337,-177.048904418945,200.416656494141,55.5696296691895,0.0631368458271027,21.3083839416504,-40.7179145812988,21.7316989898682,151.955200195312,-60.9402236938477,377.465576171875,-14.0151033401489,62.4496116638184,192.244750976562,62.9039764404297,18.7267570495605,68.9834060668945,7.51724195480347,0.328806936740875,7.48004961013794,1.0,0.441473603248596,12.2013540267944,0.198836371302605,0.469046503305435,0.530953466892242,2.0,2.39727377891541,-0.514378070831299,161.445785522461,182.754165649414
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.859855711460114,-0.0477541573345661,0.31635594367981,-32.033275604248,101.573501586914,24.7161979675293,0.0210299808532,167.113677978516,-15.332592010498,6.75216865539551,44.9966049194336,-10.2850341796875,133.60676574707,-4.92288827896118,22.0847606658936,276.076843261719,78.3719635009766,16.2699298858643,32.6125526428223,11.8900699615479,0.718996107578278,2.16794204711914,1.0,0.140144273638725,32.3523826599121,0.317445576190948,0.239757865667343,0.760242164134979,0.0,0.958390593528748,-0.099769301712513,76.9798812866211,244.093566894531
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.799727141857147,-0.0651520565152168,0.890229284763336,-166.302520751953,402.236389160156,59.7169456481934,0.0427038967609406,187.50358581543,-29.437952041626,19.2950992584229,90.4902114868164,-75.141227722168,568.538940429688,-13.3010854721069,48.7330513000488,361.344390869141,144.437561035156,31.3926887512207,181.744323730469,21.1473121643066,0.258839070796967,8.71819305419922,3.0,0.200272873044014,8.3813304901123,0.221418976783752,0.292508602142334,0.707491397857666,1.0,2.3396782875061,-0.368060618638992,132.165496826172,319.669097900391
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.748161256313324,-0.0714763775467873,0.419928312301636,-96.0763549804688,145.090301513672,47.558235168457,0.0583723708987236,70.2207717895508,-24.695951461792,20.1683578491211,87.0133209228516,-33.1955413818359,241.166656494141,-8.53274917602539,44.8643074035645,258.498748779297,71.8203582763672,17.0129642486572,50.1304512023926,7.62703514099121,0.425883561372757,6.96841144561768,1.0,0.251838743686676,20.0972232818604,0.218627825379372,0.398381590843201,0.601618409156799,0.0,9.70140171051025,-0.278069466352463,137.645645141602,207.866424560547
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%2C1H3,0.963289737701416,-0.0162220299243927,0.924577951431274,-84.3660202026367,536.309875488281,45.7348442077637,0.0376684926450253,422.368835449219,-9.40973663330078,21.8499526977539,21.2941074371338,-48.9372787475586,620.675903320312,-5.45820379257202,31.2596893310547,558.765014648438,290.733734130859,47.2634124755859,311.091430664062,28.8565883636475,0.282651275396347,12.6742649078369,1.0,0.0367102362215519,6.01880645751953,0.115978896617889,0.13592603802681,0.864073932170868,1.0,3.43802571296692,-0.145443826913834,78.8451385498047,501.213989257812
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.896868109703064,-0.0341991186141968,0.604038774967194,-62.1150856018066,224.971328735352,30.0129833221436,0.0272401683032513,211.277923583984,-12.7372961044312,10.145468711853,38.4109840393066,-23.134464263916,287.08642578125,-4.74394464492798,22.8827648162842,334.0341796875,108.702423095703,21.92551612854,83.7894897460938,15.9924840927124,0.401249706745148,3.77863097190857,2.0,0.103131920099258,1.78263318538666,0.37431925535202,0.216363728046417,0.783636271953583,0.0,0.423786073923111,-0.166776463389397,80.583625793457,291.861541748047
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,1.0,-0.0153516372665763,0.294260829687119,-40.1422424316406,98.5194473266602,32.4507064819336,0.0302660558372736,140.953643798828,-5.1397762298584,10.1331701278687,0.0,-13.4397487640381,138.661697387695,-1.72081315517426,15.2729463577271,334.803131103516,79.6424255371094,20.7479305267334,32.984619140625,10.9320697784424,0.148478701710701,3.39261722564697,0.0,0.0,2.6802670955658,0.149769186973572,0.28949773311615,0.71050226688385,0.0,3.19061279296875,-0.119898058474064,96.9247436523438,237.878387451172
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.979414463043213,-0.0252554193139076,0.512396037578583,-83.6148452758789,192.805892944336,42.8293876647949,0.0424008145928383,148.638366699219,-9.50318336486816,15.954704284668,7.74598932266235,-31.4628410339355,276.420745849609,-3.57588601112366,25.4578876495361,368.536956787109,98.7594680786133,24.2747230529785,72.5495681762695,12.6852769851685,0.3874451816082,6.00348329544067,1.0,0.0205855444073677,3.00114631652832,0.174585074186325,0.302491217851639,0.697508752346039,1.0,2.72669887542725,-0.222212687134743,113.822288513184,262.460662841797
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%29,0.848647713661194,-0.0417480319738388,1.01736426353455,-201.418441772461,494.906585693359,68.4511489868164,0.0388344116508961,205.033752441406,-20.3087310791016,18.8913726806641,73.6267700195312,-97.98193359375,696.325012207031,-9.8793773651123,39.2001037597656,412.832824707031,168.191787719727,32.8678932189941,240.752059936523,21.5501041412354,0.237805634737015,9.1898889541626,2.0,0.151352271437645,2.3094003200531,0.197957754135132,0.289259225130081,0.710740804672241,1.0,0.560295403003693,-0.414049655199051,140.712921142578,345.746673583984
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.901803851127625,-0.0336013250052929,0.519289791584015,-50.3476715087891,230.575592041016,35.3344802856445,0.0228885989636183,284.864227294922,-14.9196939468384,10.1630182266235,43.6011428833008,-22.3554229736328,280.923248291016,-6.62465763092041,25.0827121734619,400.419860839844,161.820175170898,28.6442737579346,102.380409240723,20.6357269287109,0.473349720239639,4.5125937461853,1.0,0.0981961190700531,20.6385879516602,0.20480090379715,0.179222151637077,0.820777833461761,0.0,0.502375543117523,-0.113390289247036,79.5783996582031,364.442626953125
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.82421088218689,-0.0449776761233807,0.396975427865982,-82.6038131713867,134.193801879883,43.5394821166992,0.0376180931925774,80.4414291381836,-15.2042798995972,12.7164421081543,59.4238471984863,-27.9234390258789,216.797607421875,-5.1396632194519,27.9207210540771,278.616729736328,70.7319488525391,19.3113441467285,45.3629493713379,10.6086559295654,0.454501152038574,4.29867362976074,1.0,0.175789102911949,5.75605058670044,0.198910474777222,0.381018072366714,0.618981897830963,1.0,3.70945906639099,-0.244360640645027,128.799575805664,209.240997314453
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.862724840641022,-0.0289466679096222,0.684896349906921,-28.526575088501,268.454315185547,14.7574806213379,0.0395261570811272,316.663116455078,-11.3460350036621,15.4928073883057,53.8068351745605,-11.1813735961914,296.980895996094,-4.44723081588745,26.8388423919678,338.156585693359,138.877838134766,26.8842735290527,105.224266052246,19.6777267456055,0.52226310968399,6.07261371612549,1.0,0.137275144457817,14.144660949707,0.276798814535141,0.0960552543401718,0.903944730758667,1.0,7.39701509475708,-0.0727786645293236,37.650146484375,354.313262939453
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.856927931308746,-0.0932403057813644,0.393510013818741,-216.524627685547,148.323654174805,84.3148803710938,0.0366784371435642,-70.4584274291992,-35.1445732116699,13.8250102996826,53.9274024963379,-81.6134872436523,364.848266601562,-13.2468595504761,48.9695854187012,322.997314453125,57.7573585510254,19.5181713104248,55.9068489074707,8.64182758331299,0.264708876609802,5.21098804473877,1.0,0.143072068691254,14.2750616073608,0.431733995676041,0.593464851379395,0.406535148620605,0.0,0.0,-0.574450612068176,223.69157409668,153.233139038086
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,1.0,-0.0117857633158565,0.406331896781921,-42.7067832946777,164.12890625,33.688346862793,0.0277728792279959,237.124526977539,-4.76060199737549,11.2182483673096,0.0,-17.2504730224609,206.835678100586,-1.92294132709503,15.9788503646851,403.928192138672,129.469635009766,26.9351024627686,66.2962875366211,15.3048982620239,0.119644358754158,4.53136682510376,0.0,0.0,2.81446504592896,0.12166415899992,0.206476867198944,0.793523132801056,0.0,1.45069718360901,-0.105728656053543,83.4018249511719,320.5263671875
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,1.0,-0.0762530937790871,0.148879021406174,-115.36270904541,54.2149505615234,90.2127532958984,0.0240692272782326,-131.309906005859,-27.7679004669189,8.76491546630859,0.0,-42.009838104248,169.577651977539,-10.1118040084839,36.5328178405762,364.154418945312,42.3956756591797,19.1003799438477,19.7426128387451,4.53962087631226,0.279885351657867,3.19178247451782,0.0,0.0,19.7522754669189,0.212951257824898,0.680294275283813,0.319705724716187,0.0,6.09429693222046,-0.316796123981476,247.732147216797,116.422256469727
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.986063182353973,-0.0140909235924482,0.521170079708099,-46.995433807373,190.538803100586,26.4446220397949,0.0333093293011189,220.933151245117,-5.15161514282227,12.1778287887573,5.09527063369751,-17.1814422607422,237.534240722656,-1.88342094421387,17.3294429779053,360.502868652344,107.21736907959,28.7018947601318,69.6606292724609,18.3781051635742,0.423399031162262,4.45219135284424,1.0,0.0139368064701557,2.1573326587677,0.0979548022150993,0.197846978902817,0.802152991294861,0.0,1.03797423839569,-0.128543958067894,72.3324890136719,293.265655517578
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.963081657886505,-0.028362799435854,0.364703059196472,-72.7555694580078,126.854133605957,44.0976066589355,0.0374570079147816,94.2690811157227,-9.86539077758789,13.0286159515381,12.8412599563599,-25.3064632415771,199.609710693359,-3.43146443367004,22.894006729126,334.987274169922,76.8870849609375,19.4211368560791,44.1234855651855,10.4988632202148,0.50793445110321,4.53172445297241,1.0,0.0369183644652367,6.52251815795898,0.222293540835381,0.364489138126373,0.635510861873627,1.0,4.20453786849976,-0.209170788526535,126.779724121094,221.048812866211
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.727827608585358,-0.081686444580555,0.407616168260574,-59.7651748657227,121.214363098145,29.2027721405029,0.0255886726081371,100.969299316406,-24.2914085388184,7.60940027236938,80.9369354248047,-17.7725963592529,180.979537963867,-7.22362804412842,31.9008083343506,216.436859130859,59.2283935546875,15.7383441925049,36.0459747314453,10.6616563796997,0.491292715072632,2.26283621788025,2.0,0.272172391414642,20.0777435302734,0.224844977259636,0.330231666564941,0.669768333435059,0.0,0.93338143825531,-0.200976610183716,98.2022399902344,199.171539306641
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.896747469902039,-0.0674663260579109,0.358821153640747,-123.267547607422,129.783004760742,63.7266426086426,0.0433244369924068,9.31273555755615,-24.4020805358887,15.6701335906982,37.3456840515137,-44.5849761962891,253.050537109375,-8.82605457305908,40.0722122192383,324.347045898438,67.0949935913086,18.3647575378418,46.9415664672852,7.15524196624756,0.43228867650032,5.66777324676514,1.0,0.10325250774622,16.144115447998,0.180824369192123,0.487126171588898,0.512873828411102,1.0,1.22832345962524,-0.340807348489761,176.190002441406,185.502731323242
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.883743166923523,-0.0404612272977829,0.483561038970947,-47.5925216674805,191.230316162109,31.1654758453369,0.0325338952243328,237.847366333008,-16.000904083252,12.8659400939941,45.9752464294434,-18.8210639953613,238.822845458984,-6.32775974273682,28.8668441772461,349.487396240234,125.225219726562,21.6618957519531,75.6244430541992,15.7381048202515,0.546405911445618,5.08799839019775,1.0,0.116256862878799,25.1211452484131,0.195747256278992,0.199279606342316,0.800720393657684,1.0,3.54654049873352,-0.120346441864967,78.8076400756836,316.654998779297
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%2Fs1,0.830879807472229,-0.0329160019755363,1.17744362354279,-153.141082763672,674.203308105469,60.6885681152344,0.0425224825739861,360.623504638672,-18.847677230835,24.3483409881592,96.8381042480469,-87.6884613037109,827.344360351562,-10.7921657562256,43.1960182189941,475.761108398438,267.181304931641,56.807788848877,386.048278808594,33.7542114257812,0.229145035147667,13.9418411254883,2.0,0.169120222330093,4.36575412750244,0.183492049574852,0.185099557042122,0.814900457859039,1.0,2.9372239112854,-0.267448991537094,105.987861633301,466.611358642578
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.737833321094513,-0.122940838336945,0.326350331306458,-366.765930175781,135.072555541992,125.196197509766,0.0458375923335552,-191.087707519531,-50.8837623596191,18.9716377258301,108.507698059082,-151.800094604492,501.838500976562,-21.0601902008057,69.8554000854492,305.380523681641,46.107250213623,22.217586517334,55.9049339294434,3.86641407012939,0.293390810489655,7.85213756561279,0.0,0.262166678905487,8.44734668731689,0.179367944598198,0.730844557285309,0.269155412912369,2.0,5.24170970916748,-0.886147379875183,302.487945556641,111.400253295898
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,,,,,,,,,,,,,,,,,,40.8294448852539,,26.6905536651611,,,0.0,,,,,,0.0,,,,
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,1.0,-0.00919994805008173,0.272349566221237,-23.6389675140381,86.5783920288086,21.6742515563965,0.0281024798750877,181.533004760742,-2.92461156845093,8.93361949920654,0.0,-7.51469421386719,110.217361450195,-0.929717540740967,11.8582315444946,317.894348144531,79.382568359375,18.9879302978516,27.5227832794189,10.9320697784424,0.243879184126854,2.83994746208191,0.0,0.0,2.30090141296387,0.164927110075951,0.214475899934769,0.785524129867554,0.0,4.86713314056396,-0.074361078441143,68.1806793212891,249.713684082031
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0204446725547314,0.32463926076889,-27.3161277770996,120.878410339355,25.5553798675537,0.0221121571958065,235.080337524414,-7.61250925064087,8.23339176177979,0.0,-10.1710748672485,148.194534301758,-2.83449411392212,15.8459014892578,372.346862792969,113.086807250977,22.7951011657715,45.0086975097656,17.5848979949951,0.405542314052582,3.06567764282227,0.0,0.0,14.7993497848511,0.0950225442647934,0.184326142072678,0.815673828125,0.0,1.88767981529236,-0.0733620449900627,68.6332626342773,303.713592529297
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.755586385726929,-0.0628223195672035,0.456821382045746,-37.9886131286621,135.061920166016,19.1890506744385,0.036766305565834,165.849197387695,-18.573787689209,10.870174407959,72.2623138427734,-11.2315559387207,173.050537109375,-5.4914493560791,29.443962097168,223.3935546875,68.2233428955078,10.8847579956055,39.9318466186523,9.43324184417725,0.545291900634766,3.2138307094574,2.0,0.244413614273071,13.3707218170166,0.440886080265045,0.21952323615551,0.780476748943329,0.0,3.24447393417358,-0.128489285707474,64.9033355712891,230.752532958984
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.88684207201004,-0.0373820252716541,0.46826246380806,-73.5306549072266,169.16340637207,39.5406150817871,0.0311649292707443,142.352325439453,-13.5045442581177,11.2585697174072,40.8791656494141,-26.563512802124,242.694061279297,-4.87862014770508,24.7631130218506,320.378509521484,90.9664840698242,24.6435165405273,61.1115760803223,13.118483543396,0.535645842552185,4.06724452972412,0.0,0.113157913088799,14.964747428894,0.324218541383743,0.302976727485657,0.697023272514343,1.0,4.19584131240845,-0.203540742397308,109.452667236328,251.804992675781
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.863042175769806,-0.0724190399050713,0.372129768133163,-99.6370620727539,132.039901733398,54.1451568603516,0.0413384363055229,49.6261863708496,-25.6958808898926,14.6677951812744,48.5956764221191,-35.353443145752,231.676956176758,-9.11746883392334,40.3636779785156,306.226501464844,71.7536315917969,14.9363441467285,46.8506851196289,8.74565601348877,0.600044727325439,5.20445919036865,1.0,0.136957824230194,19.3101100921631,0.321850091218948,0.43006893992424,0.569931089878082,1.0,5.28302764892578,-0.280808448791504,152.598007202148,202.224182128906
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.839502453804016,-0.0559013597667217,0.337657481431961,-42.136360168457,107.486282348633,28.5373134613037,0.0240764394402504,139.035095214844,-17.7950439453125,7.66423749923706,51.0910835266113,-13.4132404327393,149.622650146484,-5.66468477249146,25.4592819213867,267.23828125,72.7962646484375,16.2699298858643,34.2160377502441,11.8900699615479,0.643676042556763,2.43975162506104,1.0,0.160497561097145,32.8861045837402,0.260570973157883,0.281617552042007,0.718382477760315,0.0,1.3275260925293,-0.132367193698883,89.6471328735352,228.682220458984
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.788821041584015,-0.0860078185796738,0.416254222393036,-191.671371459961,148.552841186523,71.7524337768555,0.0434511937201023,-45.2294273376465,-30.6944770812988,15.5068645477295,75.3655624389648,-68.403694152832,340.224212646484,-10.9542465209961,46.2013397216797,281.514495849609,55.6109504699707,20.9267578125,53.0155448913574,8.11324214935303,0.28859880566597,5.53409099578857,2.0,0.211178973317146,12.3942012786865,0.23945440351963,0.56336784362793,0.436632186174393,1.0,2.74863910675049,-0.537075042724609,201.054748535156,155.825317382812
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.938225030899048,-0.028630344197154,0.474153190851212,-59.4136276245117,165.025192260742,32.0664749145508,0.0413573570549488,163.774032592773,-9.96456050872803,14.3940944671631,21.5002746582031,-20.6784343719482,224.438812255859,-3.46808481216431,24.3586540222168,326.541656494141,89.0667114257812,22.5147228240967,57.4356842041016,11.3652772903442,0.469004660844803,5.0097484588623,1.0,0.061774954199791,10.0837287902832,0.192444369196892,0.26472082734108,0.735279202461243,1.0,4.40626764297485,-0.170708239078522,92.1339492797852,255.907989501953
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.790633082389832,-0.0399199537932873,0.557292401790619,-45.9286727905273,206.788955688477,25.0228500366211,0.051044087857008,236.18782043457,-14.8126993179321,18.9404220581055,77.6876907348633,-17.0422954559326,252.717636108398,-5.49640130996704,33.7531204223633,293.372375488281,112.662712097168,19.3635158538818,76.7311248779297,13.118483543396,0.580548107624054,7.02803373336792,1.0,0.209366902709007,19.3770885467529,0.307953417301178,0.181739091873169,0.818260908126831,1.0,13.6455593109131,-0.12377692759037,67.4361190795898,303.623931884766
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%2C1-2H3,0.922353088855743,-0.0402517542243004,0.760925769805908,-260.341705322266,453.0673828125,129.373748779297,0.031895786523819,160.850158691406,-23.9665412902832,18.9912624359131,46.232234954834,-155.011627197266,713.409118652344,-14.2700624465942,42.9578018188477,549.183837890625,225.146514892578,46.1426887512207,269.763580322266,30.3633117675781,0.268412441015244,11.3077020645142,2.0,0.077646940946579,2.01039361953735,0.182991549372673,0.364926248788834,0.635073781013489,0.0,4.90593862533569,-0.437243342399597,217.282943725586,378.133117675781
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.759847521781921,-0.0537246242165565,0.383363008499146,-67.0573348999023,115.844749450684,33.4780349731445,0.0599197149276733,80.6037673950195,-16.2345237731934,18.1065578460693,72.5693588256836,-20.26340675354,182.902084350586,-4.90575361251831,34.3410835266113,229.610961914062,57.8349075317383,15.3627576828003,35.0060043334961,6.559241771698,0.595431268215179,5.47144556045532,0.0,0.240152508020401,20.5012626647949,0.35981348156929,0.36662968993187,0.633370339870453,1.0,13.7227153778076,-0.221911653876305,110.788276672363,191.392044067383
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,0.910229623317719,-0.0311246775090694,0.933299481868744,-124.360412597656,544.839965820312,63.3317985534668,0.0338126122951508,366.80615234375,-18.1699104309082,19.7390670776367,52.4060020446777,-72.5989074707031,669.200378417969,-10.6071977615356,37.9089775085449,531.372253417969,277.465270996094,44.5386161804199,318.065704345703,28.4233818054199,0.336263597011566,11.5232381820679,1.0,0.0897703915834427,11.3959226608276,0.184024453163147,0.185834348201752,0.814165651798248,1.0,3.40742516517639,-0.213026791810989,108.486053466797,475.292205810547
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%2C9H2,0.961648106575012,-0.0491122119128704,0.795852065086365,-221.553375244141,387.857849121094,86.3472213745117,0.0407959446310997,132.994506835938,-23.9347953796387,19.8818702697754,18.6907749176025,-107.973846435547,609.411193847656,-11.6646022796631,43.8166656494141,468.658386230469,151.161987304688,38.1946868896484,189.022186279297,26.9053115844727,0.237717106938362,9.68941211700439,4.0,0.0383519157767296,0.245047137141228,0.280326962471008,0.363553166389465,0.636446833610535,0.0,4.95055723190308,-0.454609125852585,177.177322387695,310.171844482422
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,1.0,-0.0227331724017859,0.266327708959579,-39.0236854553223,90.2755432128906,34.6768646240234,0.0259756408631802,134.35920715332,-7.70572996139526,8.80481052398682,0.0,-13.2276296615601,129.299224853516,-2.61196613311768,16.5105400085449,338.964141845703,80.2198181152344,17.2279300689697,30.6001720428467,10.9320697784424,0.250435680150986,2.98451495170593,0.0,0.0,5.7887601852417,0.140902906656265,0.301809102296829,0.698190867900848,0.0,4.08023262023926,-0.115126296877861,102.302459716797,236.661666870117
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.871985733509064,-0.0474223718047142,0.550781965255737,-45.739631652832,167.567031860352,19.8475074768066,0.0430123209953308,173.759841918945,-14.4275350570679,13.085844039917,38.9463958740234,-13.9155874252319,213.306655883789,-4.38935804367065,27.5133781433105,265.288391113281,72.711296081543,14.9431371688843,50.9797210693359,12.4148626327515,0.51909738779068,3.98116898536682,2.0,0.128014281392097,13.2606239318848,0.177729547023773,0.214431330561638,0.785568654537201,1.0,4.02217197418213,-0.15034319460392,65.2374725341797,238.997314453125
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%2C1-4H3,0.920037090778351,-0.0285162832587957,1.62751829624176,-120.745559692383,980.19921875,39.7816314697266,0.0467891730368137,470.159698486328,-17.1743927001953,28.1795349121094,48.1589546203613,-72.7209625244141,1100.94470214844,-10.3435554504395,45.3539276123047,554.107177734375,322.942901611328,44.2842407226562,590.3408203125,33.4677619934082,0.209955886006355,16.9715805053711,2.0,0.0799629092216492,2.46347379684448,0.0740679726004601,0.109674498438835,0.890325486660004,1.0,0.335424661636353,-0.200485378503799,66.0532379150391,536.212951660156
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.877959489822388,-0.0722150355577469,0.359911650419235,-135.801773071289,139.083297729492,73.7755432128906,0.0447613559663296,4.61320781707764,-27.9065856933594,17.2974586486816,47.1609992980957,-52.4788780212402,274.885070800781,-10.7841463088989,45.204044342041,339.276336669922,75.5582580566406,19.1599655151367,53.7469787597656,7.68003511428833,0.4180548787117,6.68438339233398,1.0,0.122040487825871,19.7158851623535,0.210457667708397,0.494031101465225,0.505968868732452,0.0,9.54403591156006,-0.351419925689697,190.912063598633,195.525268554688
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,-0.016327140852809,0.320830166339874,-39.7346878051758,105.808586120605,29.6940269470215,0.0321821495890617,149.721267700195,-5.38462972640991,10.6135520935059,0.0,-13.1043510437012,145.543273925781,-1.77583074569702,15.9981813430786,329.796234130859,79.0715408325195,20.7479305267334,34.8952751159668,10.9320697784424,0.139904662966728,3.50030946731567,0.0,0.0,4.71219968795776,0.140554934740067,0.273009449243546,0.726990580558777,0.0,2.75489544868469,-0.120482534170151,90.0374908447266,239.758758544922
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.790633082389832,-0.0399199537932873,0.557292401790619,-45.9286727905273,206.788955688477,25.0228500366211,0.051044087857008,236.18782043457,-14.8126993179321,18.9404220581055,77.6876907348633,-17.0422954559326,252.717636108398,-5.49640130996704,33.7531204223633,293.372375488281,112.662712097168,19.3635158538818,76.7311248779297,13.118483543396,0.580548107624054,7.02803373336792,1.0,0.209366902709007,19.3770885467529,0.307953417301178,0.181739091873169,0.818260908126831,1.0,13.6455593109131,-0.12377692759037,67.4361190795898,303.623931884766
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,,,,,,,,,,,24.6883087158203,,17.0316905975342,,,1.0,,,,,,0.0,,,,
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.731394588947296,-0.0770251452922821,0.551654279232025,-81.139045715332,217.921936035156,42.338752746582,0.0512319803237915,180.678298950195,-30.4275150299072,20.2383499145508,106.108131408691,-32.0526428222656,299.060974121094,-12.0198888778687,50.6658630371094,288.925415039062,113.712745666504,13.1831369400024,86.0864715576172,9.17886257171631,0.517098367214203,7.99482679367065,2.0,0.268605381250381,15.7719478607178,0.277611494064331,0.271312713623047,0.728687286376953,2.0,6.06763887405396,-0.205397859215736,107.177619934082,287.855926513672
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,1.0,-0.00930303148925304,0.375675052404404,-27.4443511962891,133.975494384766,21.6233043670654,0.0241189952939749,235.360000610352,-3.31770300865173,8.60146141052246,0.0,-9.78736877441406,161.419845581055,-1.18317925930023,11.9191646575928,356.626007080078,105.558799743652,23.4151020050049,47.7791442871094,15.3048982620239,0.1672582924366,3.06750464439392,0.0,0.0,0.689066231250763,0.136309921741486,0.170018449425697,0.829981565475464,0.0,0.955899119377136,-0.0769555494189262,60.632999420166,295.993011474609
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.631783127784729,-0.121695853769779,0.374552488327026,-228.596160888672,142.415863037109,89.078369140625,0.052328921854496,-88.3213424682617,-46.2723388671875,19.896993637085,140.006866455078,-86.9189682006836,371.012023925781,-17.5941009521484,66.1693344116211,240.222503662109,55.4959983825684,19.1911716461182,54.150691986084,5.21282815933228,0.366105407476425,7.56542110443115,0.0,0.368216842412949,17.2763233184814,0.222823843359947,0.616142213344574,0.383857816457748,2.0,7.64044570922852,-0.601205945014954,234.275360107422,145.954010009766
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.977146208286285,-0.017024165019393,0.482876092195511,-59.3476524353027,186.067016601562,35.9062805175781,0.0326913818717003,198.964752197266,-6.55993461608887,12.5969953536987,8.80627727508545,-22.8684768676758,245.414657592773,-2.52774477005005,19.1569309234619,376.524505615234,112.573524475098,25.6083087921143,71.6973419189453,14.8716907501221,0.453236699104309,4.85401010513306,1.0,0.0228538122028112,3.99132776260376,0.200786650180817,0.24182602763176,0.758174002170563,1.0,2.8649685382843,-0.154017418622971,93.1830062866211,292.147766113281
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.845566034317017,-0.0354555435478687,1.2813024520874,-153.078216552734,743.755737304688,57.512035369873,0.0349762625992298,382.311279296875,-20.5808296203613,20.302619934082,89.64404296875,-88.8570938110352,896.833984375,-11.9465236663818,40.8834495544434,490.824493408203,279.431701660156,45.1846199035645,431.726837158203,34.1713829040527,0.204458981752396,11.7850332260132,4.0,0.154433935880661,1.7759416103363,0.169215217232704,0.170687347650528,0.82931262254715,0.0,2.79915642738342,-0.263714909553528,99.0786437988281,481.389892578125
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.5647332072258,-0.113799221813679,0.295295685529709,-65.4059371948242,84.8603820800781,35.9460601806641,0.0617704652249813,37.2053260803223,-32.7029685974121,17.7512435913086,125.08447265625,-18.7959842681885,150.266326904297,-9.39799213409424,50.4542121887207,162.289794921875,46.6379127502441,8.81358623504639,24.3866901397705,3.50641393661499,0.5,5.10125064849854,2.0,0.4352667927742,31.2637557983398,0.268515735864639,0.4352667927742,0.5647332072258,0.0,5.86045360565186,-0.227598443627357,125.08447265625,162.289794921875
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.872439622879028,-0.0390433482825756,0.499531388282776,-31.6056709289551,178.773529052734,19.2416839599609,0.0331518985331059,250.35173034668,-13.9729309082031,11.864483833313,45.6516189575195,-11.3111152648926,210.379196166992,-5.00066709518433,25.8374137878418,312.230865478516,108.838180541992,27.7371025085449,63.9799118041992,16.2628974914551,0.507873058319092,4.24609088897705,1.0,0.12756036221981,23.1852283477783,0.236114040017128,0.150231927633286,0.849768102169037,0.0,6.13343667984009,-0.088312990963459,53.7653732299805,304.117095947266
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,1.0,-0.0664584711194038,0.180919036269188,-122.251197814941,65.9153823852539,86.2413787841797,0.0230354517698288,-109.079872131348,-24.2132377624512,8.392653465271,0.0,-44.5405578613281,188.166580200195,-8.82176303863525,32.6058921813965,364.336364746094,46.4996109008789,18.1111717224121,24.0153713226318,6.048828125,0.252347499132156,3.05774879455566,0.0,0.0,18.0963649749756,0.248479709029198,0.64969664812088,0.35030335187912,0.0,1.4534695148468,-0.335544854402542,236.708114624023,127.62825012207
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.947252154350281,-0.0717954263091087,0.326550930738449,-161.512924194336,122.346054077148,79.8698272705078,0.0362776294350624,-51.6958084106445,-26.8989810943604,13.5918302536011,19.762580871582,-60.5126724243164,283.858978271484,-10.0780115127563,40.4908103942871,354.898895263672,60.5013999938965,19.877965927124,45.8383522033691,6.4820351600647,0.397027879953384,5.09233522415161,1.0,0.0527478344738483,7.84629583358765,0.169525042176247,0.568989992141724,0.431009978055954,1.0,1.11424887180328,-0.431090295314789,213.178649902344,161.482833862305
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.714016020298004,-0.0511680394411087,0.299238264560699,-43.1632080078125,89.4948577880859,29.1032829284668,0.0594929344952106,104.454002380371,-15.303111076355,17.7928848266602,85.5308303833008,-12.9090614318848,132.658065795898,-4.57678699493408,33.0959968566895,213.54475402832,60.3429260253906,8.75596523284912,26.7657279968262,5.46603488922119,0.601848840713501,5.32141733169556,0.0,0.285984009504318,22.744743347168,0.557863891124725,0.325371891260147,0.674628078937531,1.0,26.6320762634277,-0.144322067499161,97.310791015625,201.764801025391
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.756591439247131,-0.0870389044284821,0.461542814970016,-161.736480712891,180.112014770508,72.0502777099609,0.0554972514510155,20.976692199707,-33.9659767150879,21.6571922302246,94.9875106811523,-63.1158828735352,341.848480224609,-13.2548484802246,55.6231689453125,295.251495361328,80.236198425293,19.4379653930664,70.286735534668,6.84403514862061,0.4108926653862,8.45148086547852,1.0,0.243408545851707,11.1985807418823,0.248917564749718,0.473123282194138,0.526876747608185,1.0,5.3689022064209,-0.414454936981201,184.631149291992,205.607849121094
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.954645037651062,-0.0185765977948904,0.726334452629089,-45.0186958312988,364.124755859375,27.6531372070312,0.0319668352603912,390.996643066406,-9.31278800964355,16.0255584716797,22.7372760772705,-22.5686950683594,409.143463134766,-4.66867113113403,25.3383464813232,478.581024169922,223.666900634766,34.0362396240234,182.542404174805,24.4837608337402,0.404318630695343,8.03390598297119,1.0,0.0453549697995186,9.19310474395752,0.144845172762871,0.110031560063362,0.889968454837799,1.0,3.31642150878906,-0.0898006185889244,55.1608352661133,446.157470703125
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.881982386112213,-0.0466884672641754,0.584057629108429,-94.667594909668,242.882507324219,48.5002708435059,0.0366924144327641,182.597229003906,-19.4155693054199,15.258674621582,49.0780487060547,-39.3678665161133,337.550109863281,-8.07403564453125,34.674243927002,366.775604248047,124.43399810791,24.2171020507812,101.003578186035,15.3048982620239,0.46796640753746,6.34537553787231,1.0,0.118017598986626,13.4737501144409,0.260540932416916,0.280454933643341,0.719545066356659,1.0,5.28531169891357,-0.227646425366402,116.628211975098,299.225433349609
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.956761121749878,-0.0157236214727163,0.906502485275269,-36.1335296630859,476.069183349609,19.45676612854,0.0330600030720234,451.074584960938,-8.25759601593018,17.3621692657471,22.7078247070312,-18.9762954711914,512.202697753906,-4.33665323257446,25.6197643280029,502.463592529297,256.348236083984,43.3169975280762,250.017929077148,31.0430030822754,0.338333487510681,9.11811447143555,1.0,0.0432388819754124,7.68281745910645,0.121206320822239,0.0705453678965569,0.929454624652863,1.0,2.79126667976379,-0.0688033029437065,37.0484085083008,488.122985839844
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.970625400543213,-0.0445034578442574,0.494061857461929,-198.362640380859,228.960174560547,99.6921691894531,0.0347630456089973,33.1824913024902,-20.6239757537842,16.110034942627,13.6128969192505,-91.9260330200195,427.322814941406,-9.55764770507812,36.7340087890625,449.811218261719,115.06974029541,30.6271362304688,106.105667114258,13.0108633041382,0.336067259311676,7.46577835083008,0.0,0.0293745994567871,4.57484912872314,0.137271896004677,0.464198559522629,0.535801410675049,0.0,0.902256369590759,-0.42803692817688,215.120803833008,248.303298950195
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.884776413440704,-0.0589928515255451,0.413218647241592,-86.1340255737305,139.757537841797,43.6179656982422,0.0306193716824055,80.2879867553711,-19.9523792266846,10.3559894561768,38.9705657958984,-29.1319847106934,225.891555786133,-6.74823236465454,30.3083686828613,299.246368408203,70.7727203369141,18.0299301147461,47.2683639526367,10.9320697784424,0.565056145191193,3.50257086753845,1.0,0.115223579108715,15.882960319519,0.317084610462189,0.381306946277618,0.618693053722382,1.0,3.44414949417114,-0.254670947790146,128.964462280273,209.252456665039
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.853636920452118,-0.0543676652014256,0.372881054878235,-44.6667633056641,133.335983276367,32.0857315063477,0.0327785462141037,178.12434387207,-19.4409637451172,11.7210569381714,52.336971282959,-15.9720830917358,178.002746582031,-6.95176124572754,31.1620197296143,305.246215820312,95.7799987792969,15.4747228622437,47.6787071228027,11.3652772903442,0.662882149219513,4.19125270843506,1.0,0.146363064646721,34.6932411193848,0.237474218010902,0.250932991504669,0.749067008495331,1.0,4.1712121963501,-0.124912932515144,89.7294158935547,267.853759765625
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.0,-0.0524369776248932,0.147111535072327,-77.4613418579102,45.7422103881836,60.7858734130859,0.0235169623047113,-80.0513153076172,-16.3045234680176,7.31226062774658,0.0,-24.0854892730713,123.203552246094,-5.06965684890747,23.6167831420898,310.935607910156,35.8950729370117,19.3271713256836,14.222882270813,6.95282793045044,0.248176291584969,2.27364230155945,0.0,0.0,16.6716346740723,0.183937773108482,0.628726541996002,0.37127348780632,0.0,0.832981705665588,-0.249123424291611,195.493453979492,115.442138671875
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,1.0,-0.0500590056180954,0.0252869408577681,-48.5487022399902,8.17467308044434,89.4465942382812,0.0113572971895337,-230.098693847656,-16.1828994750977,3.67154741287231,0.0,-15.6946535110474,56.7233734130859,-5.23155117034912,19.8544483184814,323.276489257812,15.0610971450806,18.4767932891846,2.6426796913147,11.8632068634033,0.333333343267441,1.18692493438721,0.0,0.0,26.6050891876221,0.640204966068268,0.85588526725769,0.144114717841148,0.0,9.50305080413818,-0.150177016854286,276.687591552734,46.5889015197754
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.676119804382324,-0.143290683627129,0.268517941236496,-177.984756469727,76.1336288452148,56.3058052062988,0.0497993677854538,-113.64045715332,-40.6276016235352,14.1197509765625,91.8306350708008,-50.4645080566406,254.118392944336,-11.5192556381226,54.7473526000977,191.702117919922,24.0850143432617,11.7823791503906,21.5863780975342,4.11962080001831,0.385570347309113,4.00341176986694,2.0,0.323880165815353,15.4387311935425,0.247555032372475,0.700400948524475,0.299599051475525,2.0,0.0467116311192513,-0.627739667892456,198.58659362793,84.9461441040039
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.925035059452057,-0.0286168474704027,0.637446224689484,-40.2786674499512,212.269180297852,17.6855354309082,0.0354739800095558,226.779708862305,-9.52939128875732,11.8128118515015,24.9632759094238,-13.4127702713013,252.547836303711,-3.17328119277954,21.3422031402588,308.036071777344,93.2030334472656,21.1303081512451,70.6854934692383,16.787691116333,0.490729004144669,3.93365859985352,2.0,0.0749649405479431,5.67401456832886,0.161214843392372,0.159489259123802,0.840510725975037,1.0,3.24185991287231,-0.12095719575882,53.1098175048828,279.889526367188
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.955075621604919,-0.0184313785284758,0.590386688709259,-26.7452354431152,206.301712036133,14.0131425857544,0.0280525255948305,269.230316162109,-6.44056701660156,9.80253124237061,15.698145866394,-9.34571838378906,233.046951293945,-2.25055885314941,16.2430973052979,333.736755371094,108.091606140137,27.8490676879883,72.0890197753906,20.110933303833,0.487777382135391,3.4253466129303,1.0,0.0449243783950806,7.65720081329346,0.178148671984673,0.114763289690018,0.88523668050766,1.0,2.77841448783875,-0.0765385329723358,40.1022987365723,309.332611083984
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.679904580116272,-0.0917916893959045,0.687102735042572,-143.190521240234,239.486526489258,45.4569854736328,0.0521653667092323,87.7071990966797,-31.9935741424561,18.181999206543,111.56778717041,-49.9083976745605,382.677032470703,-11.1512136459351,50.1755752563477,236.977630615234,76.0269241333008,21.8203449249268,83.4719314575195,11.6196556091309,0.326055943965912,6.33725261688232,1.0,0.320095419883728,11.2264156341553,0.198689684271812,0.374181121587753,0.625818908214569,1.0,3.41524338722229,-0.410823136568069,130.41911315918,218.126312255859
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.820307731628418,-0.0730408281087875,0.487145364284515,-137.633758544922,171.124084472656,55.0062561035156,0.0407510288059711,38.1025276184082,-25.6577301025391,14.3149919509888,63.1221733093262,-48.3478889465332,308.757843017578,-9.01302909851074,39.9727210998535,288.157135009766,68.3908843994141,23.4963436126709,60.1123466491699,10.4856557846069,0.398723244667053,5.02856016159058,2.0,0.179692268371582,14.3302431106567,0.248984649777412,0.445766061544418,0.554233968257904,1.0,3.25525784492493,-0.391807228326797,156.58837890625,194.69091796875
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.0,-0.0108650019392371,0.341811537742615,-32.1536521911621,116.457458496094,25.1154079437256,0.0275213308632374,193.275360107422,-3.70177817344666,9.37670040130615,0.0,-10.954963684082,148.611114501953,-1.26122045516968,13.0784788131714,340.706634521484,90.9656066894531,23.841516494751,39.6778297424316,13.118483543396,0.134284555912018,3.19470405578613,0.0,0.0,1.68922734260559,0.142807096242905,0.216361030936241,0.783638954162598,0.0,2.18615651130676,-0.0943734273314476,73.7156372070312,266.990997314453
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.882047057151794,-0.033543523401022,0.650757014751434,-59.7110061645508,244.703399658203,27.7352123260498,0.0349145494401455,228.512420654297,-12.6133327484131,13.1288776397705,44.3537178039551,-22.4530601501465,304.414398193359,-4.74297666549683,25.7422103881836,331.675109863281,113.662467956543,21.92551612854,92.0155334472656,15.9924840927124,0.385390371084213,4.93683671951294,2.0,0.117952965199947,0.713406205177307,0.352478742599487,0.19615039229393,0.803849577903748,0.0,2.91535019874573,-0.158793687820435,73.7582092285156,302.270629882812
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.845114231109619,-0.0433149226009846,0.65318101644516,-82.1530075073242,292.480346679688,43.9686698913574,0.0266097094863653,251.392578125,-19.3954887390137,11.9152536392212,69.3544998168945,-36.7863426208496,374.633361816406,-8.68488121032715,31.3107414245605,378.423919677734,156.536834716797,26.3526878356934,130.966384887695,20.3653125762939,0.377485722303391,5.33539342880249,2.0,0.154885768890381,4.63340711593628,0.308752775192261,0.21928907930851,0.780710935592651,0.0,2.26239705085754,-0.183467984199524,98.1929168701172,349.585510253906
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,1.0,-0.06366977840662,0.246163994073868,-149.2294921875,97.402946472168,94.7326354980469,0.0265827998518944,-83.1475830078125,-25.1930599212646,10.5183658599854,0.0,-59.0475997924805,246.632446289062,-9.96846961975098,35.71142578125,395.683166503906,61.8325347900391,18.6351718902588,38.5407066345215,6.88482809066772,0.203294321894646,4.161940574646,0.0,0.0,9.14176559448242,0.203030183911324,0.605068385601044,0.394931614398956,0.0,1.48132598400116,-0.377143889665604,239.415374755859,156.267791748047
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,1.0,-0.0578329600393772,0.168204873800278,-54.6859245300293,65.5355987548828,69.0511245727539,0.0213095713406801,35.161979675293,-22.5327472686768,8.30258750915527,0.0,-21.3066062927246,120.221527099609,-8.7791576385498,30.835334777832,389.617736816406,82.7508544921875,15.3807582855225,25.5338325500488,9.13924217224121,0.464115828275681,3.23483514785767,0.0,0.0,34.4360733032227,0.147976875305176,0.454876303672791,0.545123696327209,0.0,3.67947173118591,-0.1403578966856,177.227874755859,212.389862060547
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.791298031806946,-0.0613588467240334,0.41756871342659,-68.8940963745117,138.418914794922,36.5166091918945,0.0358362533152103,111.168266296387,-20.3397064208984,11.879280090332,69.1821594238281,-22.8375492095947,207.313018798828,-6.74236392974854,32.2189865112305,262.305603027344,73.3675308227539,18.8895511627197,45.8841781616211,9.93044853210449,0.470096230506897,3.93783593177795,2.0,0.208701997995377,19.8675060272217,0.255195647478104,0.33231920003891,0.66768079996109,0.0,1.5409072637558,-0.207832992076874,110.15975189209,221.328018188477
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.898113012313843,-0.0440099202096462,0.315726190805435,-29.0111484527588,87.1027069091797,19.0161647796631,0.0402603559195995,138.022537231445,-12.1414794921875,11.107048034668,28.1086387634277,-8.00361061096191,116.11385345459,-3.34959769248962,23.2485275268555,247.771881103516,57.0938949584961,11.8427581787109,24.0299396514893,8.47524166107178,0.838823616504669,3.06421804428101,1.0,0.101887002587318,23.5781898498535,0.210752800107002,0.249850869178772,0.750149130821228,0.0,6.21948623657227,-0.105158373713493,68.9289855957031,206.951538085938
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%2C1-2H3,0.859155058860779,-0.0412199050188065,1.2182639837265,-280.283355712891,824.332275390625,116.173728942871,0.0317002199590206,333.263397216797,-27.891242980957,21.4497947692871,95.3020324707031,-189.65234375,1104.61560058594,-18.8724708557129,49.3410377502441,581.342956542969,341.674743652344,46.0374450683594,557.780334472656,29.7985534667969,0.19098873436451,14.5138969421387,4.0,0.140844941139221,1.92545640468597,0.179609343409538,0.25373837351799,0.746261656284332,0.0,0.745598316192627,-0.41422513127327,171.690811157227,504.954223632812
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.731529593467712,-0.0727077573537827,0.643900275230408,-168.0712890625,293.867279052734,75.7834854125977,0.0515567176043987,124.283988952637,-33.1828231811523,23.5297813415527,122.526237487793,-76.705436706543,461.938568115234,-15.1441879272461,56.7126045227051,333.860107421875,132.505004882812,23.2115516662598,134.117004394531,11.1864490509033,0.311341047286987,10.7386703491211,3.0,0.26847043633461,4.82345151901245,0.289427250623703,0.36383906006813,0.636160969734192,0.0,1.69299006462097,-0.368265390396118,166.051177978516,290.335174560547
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.748613655567169,-0.0670866370201111,1.15189146995544,-343.975799560547,604.763000488281,99.9375152587891,0.024308105930686,144.315582275391,-35.2216491699219,12.7621774673462,131.982177734375,-180.59326171875,948.73876953125,-18.4919757843018,47.9838256835938,393.03515625,175.705703735352,31.7538948059082,317.511047363281,27.0001049041748,0.167289659380913,6.70036458969116,7.0,0.251386344432831,1.96762263774872,0.197788462042809,0.362561136484146,0.637438893318176,0.0,0.335889756679535,-0.655170381069183,190.350875854492,334.666473388672
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.803086698055267,-0.10159607231617,0.417208671569824,-224.283767700195,140.189880371094,69.4797668457031,0.032912615686655,-77.5285491943359,-34.1381721496582,11.059250831604,66.1665191650391,-75.3635177612305,364.4736328125,-11.4710607528687,45.1974220275879,269.852081298828,43.4287300109863,18.9819641113281,47.1064033508301,9.61803531646729,0.278384417295456,3.71611380577087,1.0,0.19691327214241,5.39500617980957,0.385559141635895,0.615363478660583,0.384636521339417,1.0,0.0,-0.667474269866943,206.773574829102,129.245025634766
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.768532633781433,-0.0954728648066521,0.394215643405914,-218.080108642578,147.507797241211,83.5192260742188,0.0535485669970512,-72.2310028076172,-35.7240791320801,20.0368270874023,86.6105575561523,-81.601318359375,365.587890625,-13.3672533035278,55.7609062194824,287.569915771484,56.4917945861816,21.9159641265869,55.1945343017578,6.30603504180908,0.352715224027634,7.49738931655884,2.0,0.231467351317406,8.58841419219971,0.224617183208466,0.596518933773041,0.403481066226959,2.0,6.50937986373901,-0.582820653915405,223.20573425293,150.974731445312
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.909086585044861,-0.0318600609898567,0.387077003717422,-13.9807615280151,93.7976837158203,7.61707735061646,0.0409487634897232,179.455917358398,-7.72042751312256,9.92282962799072,22.0304183959961,-3.3878607749939,107.778442382812,-1.87083745002747,17.6432571411133,220.292633056641,51.1033821105957,12.3811368942261,22.729341506958,9.17886257171631,0.741925239562988,2.40453028678894,1.0,0.0909134224057198,16.3449230194092,0.265783756971359,0.129717603325844,0.870282411575317,1.0,4.78606081008911,-0.0576947256922722,31.4335651397705,210.88948059082
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.840847611427307,-0.0627888962626457,0.378958821296692,-93.5109634399414,133.983047485352,51.3816680908203,0.039769995957613,62.8989486694336,-22.1993713378906,14.0609073638916,56.2692222595215,-33.0613327026367,227.494003295898,-7.84871387481689,36.2602806091309,297.286468505859,73.6199493408203,19.9695510864258,47.3704643249512,8.07244873046875,0.560090601444244,4.9713134765625,0.0,0.15915235877037,19.5715637207031,0.338468432426453,0.411048024892807,0.588951945304871,1.0,7.2180609703064,-0.264487236738205,145.328369140625,208.227310180664
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.810716509819031,-0.0901346057653427,0.469889461994171,-174.39094543457,156.21760559082,58.3013229370117,0.0459671840071678,-18.2748889923096,-29.9657974243164,15.2820692062378,62.9284400939941,-57.9773292541504,330.608551025391,-9.96231174468994,45.2478675842285,269.527648925781,52.2257232666016,19.1667575836182,51.9354934692383,7.15524196624756,0.360040187835693,5.08061695098877,1.0,0.189283475279808,11.9556226730347,0.219104617834091,0.527484655380249,0.472515344619751,2.0,1.7691707611084,-0.524553298950195,175.365478515625,157.090591430664
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.715774118900299,-0.0664335191249847,0.591366767883301,-34.7926712036133,156.899993896484,12.7765703201294,0.071058876812458,169.006042480469,-17.6259803771973,18.8531684875488,75.4101257324219,-9.23110675811768,191.692657470703,-4.67648220062256,36.4791488647461,189.907440185547,57.6168441772461,10.0895509719849,41.6283264160156,6.9924488067627,0.545916140079498,5.00207710266113,2.0,0.284225910902023,15.0340185165405,0.290357887744904,0.181502357125282,0.818497657775879,2.0,7.91351938247681,-0.131135940551758,48.1557655334473,217.161804199219
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.9024298787117,-0.0311820525676012,0.629744291305542,-94.906135559082,260.789611816406,45.7580718994141,0.0385176725685596,193.130355834961,-12.9131078720093,15.9509334564209,40.4057235717773,-39.3025131225586,355.695739746094,-5.34757423400879,28.8640403747559,373.714141845703,125.737190246582,30.8306884765625,107.998161315918,17.4913120269775,0.453823357820511,6.60559844970703,1.0,0.0975701212882996,9.51233959197998,0.24506214261055,0.266818284988403,0.733181715011597,1.0,4.7653021812439,-0.229175508022308,110.494758605957,303.625122070312
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%2C1-2H3,0.77570116519928,-0.0566209368407726,1.10835134983063,-177.466201782227,588.863403320312,65.3693695068359,0.0308236852288246,285.221893310547,-30.0825176239014,16.376522064209,119.169227600098,-94.2872085571289,766.32958984375,-15.9827423095703,46.4590377807617,412.127471923828,216.906814575195,37.6638603210449,312.861175537109,27.6121406555176,0.216476455330849,8.70079231262207,4.0,0.224298819899559,0.99256557226181,0.198368266224861,0.231579467654228,0.768420517444611,0.0,1.07924568653107,-0.334024667739868,123.037406921387,408.25927734375
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.898936986923218,-0.0282538272440434,1.25555551052094,-155.571716308594,749.756530761719,61.2764015197754,0.0273438170552254,391.922149658203,-16.8718090057373,16.3283958435059,60.3498954772949,-92.8998413085938,905.328247070312,-10.0750217437744,33.2002029418945,536.801330566406,295.313201904297,45.9614105224609,447.718048095703,43.7025871276855,0.186916083097458,9.75052165985107,4.0,0.101062998175621,0.888967394828796,0.299379050731659,0.171840131282806,0.828159868717194,0.0,0.725660681724548,-0.26052314043045,102.614547729492,494.536712646484
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.985889792442322,-0.0169464461505413,0.564525127410889,-75.3457870483398,244.969345092773,44.293342590332,0.0326347015798092,229.793212890625,-7.35372018814087,14.1614627838135,6.12295579910278,-32.6954612731934,320.315155029297,-3.19106435775757,21.5151824951172,427.815826416016,144.009536743164,27.7371025085449,106.301704406738,17.2208976745605,0.467953950166702,6.14520835876465,0.0,0.0141101833432913,2.86526155471802,0.102309085428715,0.235223934054375,0.764776051044464,0.0,0.579146921634674,-0.17363229393959,102.072792053223,331.865997314453
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%29,0.836755633354187,-0.0717399418354034,0.557003617286682,-275.79541015625,264.549224853516,115.136528015137,0.0357423238456249,-9.88515186309814,-34.0729293823242,16.9758396148682,77.5330047607422,-130.989196777344,540.344604492188,-16.1829605102539,51.048770904541,397.417633056641,110.441566467285,29.869930267334,125.647811889648,15.0720701217651,0.294774770736694,8.06268501281738,3.0,0.163244336843491,10.342456817627,0.19381158053875,0.510406494140625,0.489593505859375,1.0,4.28322172164917,-0.580682277679443,242.417892456055,232.532730102539
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.792963206768036,-0.0686862915754318,0.511705040931702,-71.6825714111328,195.159713745117,39.0750770568848,0.0586295090615749,176.482803344727,-26.1963329315186,22.360767364502,78.9619674682617,-27.3390884399414,266.84228515625,-9.99104595184326,48.5571022033691,302.429046630859,106.384033203125,14.1479301452637,74.4321594238281,9.61207008361816,0.471571564674377,8.52819633483887,2.0,0.207036778330803,18.6944980621338,0.16896003484726,0.268632739782333,0.731367290019989,2.0,6.86249446868896,-0.1879503428936,102.454109191895,278.936920166016
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.977041006088257,-0.0124346641823649,0.480091899633408,-27.1737442016602,170.913284301758,17.3858661651611,0.0230157356709242,258.328094482422,-4.42675542831421,8.19362926483154,8.17343425750732,-9.67388534545898,198.087036132812,-1.57593011856079,12.6203842163086,347.827758789062,109.350975036621,25.550687789917,60.8453330993652,19.4073123931885,0.662963390350342,2.91694164276123,1.0,0.0229590088129044,5.41868734359741,0.115164667367935,0.137180835008621,0.862819135189056,0.0,0.0,-0.0763304904103279,48.836540222168,307.164642333984
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,1.0,-0.0790989995002747,0.220548272132874,-55.2199554443359,63.6642951965332,38.7040367126465,0.0214879363775253,20.5037689208984,-22.8330154418945,6.20278882980347,0.0,-15.9400005340576,118.884246826172,-6.59106397628784,29.0358028411865,288.663757324219,44.6227340698242,16.7343444824219,18.3775749206543,9.58565616607666,0.421117931604385,1.79052042961121,0.0,0.0,27.6873455047607,0.121619291603565,0.464485019445419,0.535514950752258,0.0,2.97834777832031,-0.191295072436333,134.080001831055,154.583770751953
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.940473616123199,-0.0204095002263784,0.411772042512894,-30.8072147369385,145.264022827148,21.7754154205322,0.030631897971034,229.326614379883,-7.20001792907715,10.8062534332275,20.999584197998,-10.8681001663208,176.071243286133,-2.54000639915466,18.0062713623047,331.778198242188,102.676750183105,22.5147228240967,51.245922088623,13.3452768325806,0.522183895111084,3.81220602989197,1.0,0.0595263764262199,10.9656438827515,0.167834520339966,0.174970164895058,0.825029850006104,0.0,3.66828918457031,-0.0873275324702263,61.7255859375,291.052185058594
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.881255328655243,-0.0429263226687908,0.51507967710495,-69.136116027832,178.477905273438,33.5235366821289,0.0429968163371086,153.01042175293,-14.8742046356201,14.8986310958862,41.1456680297852,-23.9560394287109,247.614013671875,-5.15399265289307,29.772834777832,305.359771728516,86.54248046875,21.1235160827637,61.843563079834,13.118483543396,0.527730345726013,5.16245651245117,1.0,0.118744656443596,11.2418117523193,0.296375304460526,0.279209196567535,0.720790803432465,1.0,5.88111686706543,-0.199523895978928,96.7475051879883,249.757919311523
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,-0.0472781807184219,0.245114952325821,-83.4777221679688,81.0533142089844,55.4785003662109,0.0316893942654133,-4.87256908416748,-15.6336994171143,10.4788808822632,0.0,-27.6039714813232,164.531036376953,-5.16966867446899,26.1125793457031,330.674713134766,53.8672637939453,16.5979652404785,26.802282333374,6.72203493118286,0.254671931266785,3.46510076522827,0.0,0.0,11.4956359863281,0.254047274589539,0.507367610931396,0.492632389068604,0.0,1.67778337001801,-0.25244665145874,167.773635864258,162.901062011719
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.868837475776672,-0.0379548594355583,0.641176164150238,-69.4427032470703,288.526977539062,39.2824440002441,0.0240048803389072,275.406402587891,-17.0795516967773,10.8021106719971,59.0226707458496,-31.248966217041,357.969696044922,-7.68573760986328,27.8816623687744,390.973754882812,163.214340209961,37.5562400817871,129.83610534668,25.8037605285645,0.330121904611588,4.86091136932373,1.0,0.131162539124489,19.484676361084,0.144771233201027,0.193990454077721,0.806009531021118,0.0,1.60715961456299,-0.154318332672119,87.2950134277344,362.701416015625
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.698817551136017,-0.0865580141544342,0.728441953659058,-140.357040405273,249.864898681641,42.3197555541992,0.052942905575037,96.2595596313477,-29.6905059814453,18.1600933074951,103.309425354004,-48.1442604064941,390.221954345703,-10.1842231750488,47.8505973815918,239.703353881836,75.3380126953125,21.8203449249268,85.7068557739258,11.6196556091309,0.314166814088821,6.22914409637451,1.0,0.301182448863983,8.45502281188965,0.191778019070625,0.359685182571411,0.640314817428589,1.0,3.22007465362549,-0.409188956022263,123.376609802246,219.636169433594
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.837711215019226,-0.0865857750177383,0.363830119371414,-226.802169799805,148.354141235352,100.516418457031,0.0410046577453613,-85.265007019043,-35.3059234619141,16.7199211120605,66.1743240356445,-92.4800872802734,375.156311035156,-14.3962240219116,52.0258445739746,341.582305908203,65.7490463256836,19.4371719360352,60.4923820495605,6.88482809066772,0.38908514380455,6.8176589012146,0.0,0.162288784980774,10.925573348999,0.236822351813316,0.604553818702698,0.395446211099625,1.0,9.02155017852783,-0.556219458580017,246.510818481445,161.245803833008
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.925408601760864,-0.0328862890601158,0.444655120372772,-79.1337738037109,161.701950073242,43.4535140991211,0.0424435660243034,124.676261901855,-11.9593296051025,15.4349002838135,27.1256885528564,-28.777551651001,240.835723876953,-4.34909391403198,27.394229888916,336.531341552734,88.7929153442383,26.4611377716064,58.8040504455566,11.158863067627,0.398590117692947,5.61300992965698,1.0,0.0745914056897163,10.8120317459106,0.126062422990799,0.328579872846603,0.671420097351074,0.0,3.52220273017883,-0.217605516314507,119.490379333496,244.166641235352
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,,,,,,,,,,,,,,,,,,60.9994812011719,,23.3225193023682,,,4.0,,,,,,1.0,,,,
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.930720031261444,-0.0341106355190277,0.380738794803619,-62.8592109680176,126.460136413574,36.6291580200195,0.0371119193732738,111.582206726074,-11.3296451568604,12.3265027999878,23.0109233856201,-20.8783130645752,189.319351196289,-3.76307439804077,23.6561489105225,309.133148193359,73.6905212402344,20.216344833374,42.0029830932617,10.6616563796997,0.604933142662048,4.09417486190796,0.0,0.0692799463868141,13.920069694519,0.138233885169029,0.332027405500412,0.66797262430191,0.0,0.986830174922943,-0.189252853393555,110.28092956543,221.863128662109
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.726188898086548,-0.0660185441374779,0.782923519611359,-238.390243530273,338.644775390625,77.2923278808594,0.0503315255045891,75.1496505737305,-28.5555820465088,21.7703380584717,118.43391418457,-103.113021850586,577.035034179688,-12.3513975143433,50.3259201049805,314.104888916016,109.797470092773,31.953929901123,146.477005004883,13.8060703277588,0.269535571336746,9.4165153503418,1.0,0.27381107211113,5.18134498596191,0.225494459271431,0.413129568099976,0.586870431900024,1.0,0.255293875932693,-0.551141858100891,178.694564819336,253.844223022461
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.715085089206696,-0.10135155916214,0.574457943439484,-212.572219848633,214.150238037109,69.2279815673828,0.0423486791551113,1.37856197357178,-37.7825050354004,15.7870216369629,106.212478637695,-79.2440795898438,426.722473144531,-14.084813117981,53.5695266723633,266.574157714844,69.7418899536133,24.2035503387451,79.8323440551758,11.8164491653442,0.311620384454727,5.88519048690796,1.0,0.284914940595627,9.39819526672363,0.190625265240669,0.498151004314423,0.501848995685577,1.0,2.52177858352661,-0.570224940776825,185.704040527344,187.082595825195
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.742153584957123,-0.0812726989388466,0.703579843044281,-138.76872253418,258.212585449219,47.0814208984375,0.0379230566322803,110.422561645508,-29.826940536499,13.9176959991455,94.6291885375977,-50.9278793334961,396.981292724609,-10.9464359283447,43.7446365356445,272.369079589844,87.6063079833984,24.9139308929443,94.7635726928711,13.8060703277588,0.332659155130386,5.10777044296265,1.0,0.257846415042877,11.2737684249878,0.201584324240685,0.349559843540192,0.650440156459808,1.0,1.46270227432251,-0.378118187189102,128.287857055664,238.710418701172
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,1.0,-0.0680654942989349,0.179353967308998,-66.3063125610352,67.9079513549805,70.8231887817383,0.0292602945119143,4.51829767227173,-25.7713184356689,11.0786876678467,0.0,-25.1052474975586,134.214263916016,-9.7576732635498,36.8500061035156,378.625305175781,72.5339279174805,12.3071718215942,25.7116680145264,5.21282815933228,0.476484477519989,4.19467163085938,0.0,0.0,36.1017227172852,0.231378927826881,0.49403327703476,0.50596672296524,0.0,11.6038112640381,-0.175123825669289,187.053497314453,191.571792602539
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.898925125598907,-0.034821268171072,0.571675598621368,-33.0289535522461,221.387252807617,19.4695491790771,0.0340378507971764,286.710052490234,-13.4848937988281,13.1815071105957,39.1422805786133,-12.7908010482788,254.416198730469,-5.22216367721558,26.6664009094238,348.117980957031,130.500961303711,24.7554817199707,85.7344818115234,17.9245185852051,0.502277791500092,5.10467386245728,1.0,0.101074866950512,19.6602993011475,0.179938569664955,0.12982252240181,0.870177507400513,1.0,4.14381456375122,-0.0852887704968452,50.2751045227051,336.985168457031
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.936751365661621,-0.0299826879054308,0.421864807605743,-58.7305679321289,142.22688293457,33.21826171875,0.0421718917787075,140.078536987305,-10.1083192825317,14.2177696228027,21.3235607147217,-19.8003387451172,200.957458496094,-3.40790414810181,24.3260898590088,315.814971923828,80.4441375732422,19.4211368560791,47.9501647949219,9.17886257171631,0.507396936416626,4.79335832595825,1.0,0.0632486566901207,10.8195085525513,0.208197668194771,0.292253732681274,0.707746267318726,1.0,4.76235485076904,-0.17420306801796,98.5299987792969,238.608551025391
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.804757297039032,-0.0647705569863319,0.502922296524048,-96.1105804443359,170.350189208984,41.382942199707,0.0411188639700413,94.3722076416016,-21.9391288757324,13.9278106689453,66.1327438354492,-32.5546417236328,266.460754394531,-7.431236743927,35.8669395446777,272.587951660156,73.348762512207,21.9831371307373,57.7011337280273,10.1368627548218,0.384555906057358,4.71763753890991,2.0,0.195242702960968,8.0075569152832,0.202815592288971,0.36069318652153,0.639306843280792,1.0,0.612314581871033,-0.28374582529068,122.174240112305,216.546447753906
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%29,0.837252557277679,-0.0351695083081722,0.952345371246338,-142.437057495117,475.729034423828,57.4973983764648,0.0413592047989368,269.330078125,-17.5683708190918,20.6603355407715,81.2979125976562,-71.1521759033203,618.166076660156,-8.7760009765625,38.2287063598633,418.236236572266,192.036972045898,35.159481048584,237.64289855957,21.8205184936523,0.262967467308044,10.3205432891846,2.0,0.162747457623482,6.04363536834717,0.228908434510231,0.230418756604195,0.769581258296967,1.0,1.2094087600708,-0.285139799118042,115.102043151855,384.432098388672
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.616743505001068,-0.0968645885586739,0.843963444232941,-209.822296142578,336.122680664062,60.9608688354492,0.0527470149099827,92.1361312866211,-38.5779571533203,21.0073890686035,152.638381958008,-83.5652694702148,545.945007324219,-15.3643226623535,59.5853462219238,245.628494262695,97.6556396484375,22.6223430633545,133.86653137207,11.6196556091309,0.262844502925873,8.36654663085938,2.0,0.383256524801254,9.22963809967041,0.215590640902519,0.384328663349152,0.615671336650848,2.0,1.86450958251953,-0.526838421821594,153.065368652344,245.201507568359
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.937464535236359,-0.027496000751853,0.383359789848328,-32.9978637695312,127.469429016113,22.7351722717285,0.0317544117569923,195.755554199219,-9.14258480072021,10.5585327148438,20.7934169769287,-10.9719867706299,160.46728515625,-3.03996443748474,19.7011184692383,311.712585449219,87.825065612793,15.4747228622437,42.384349822998,11.3652772903442,0.679154396057129,3.5107753276825,1.0,0.0625354647636414,14.1219396591187,0.245661273598671,0.205636069178581,0.794363915920258,1.0,5.55952453613281,-0.0992399007081985,68.3752288818359,264.130767822266
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,40.8579635620117,,7.38203477859497,,,2.0,,,,,,0.0,,,,
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.88288289308548,-0.0868775695562363,0.309991598129272,-182.745712280273,124.90355682373,96.4364166259766,0.0377140156924725,-75.7553863525391,-35.0051956176758,15.1959428787231,47.1894798278809,-73.632926940918,307.649261474609,-14.1044912338257,50.2011413574219,355.736145019531,65.9126358032227,20.6731719970703,50.3268432617188,7.00682783126831,0.389370679855347,6.1228346824646,1.0,0.11711709946394,18.3741989135742,0.198769107460976,0.594006657600403,0.405993342399597,0.0,8.63265895843506,-0.453547030687332,239.34049987793,163.585113525391
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.845924079418182,-0.0468031503260136,0.748559415340424,-149.388458251953,320.805847167969,58.354133605957,0.0425904616713524,156.240447998047,-20.0581588745117,18.2527503967285,66.0314254760742,-64.0225601196289,470.194305419922,-8.59621047973633,38.3109092712402,362.532867431641,125.313209533691,25.8787231445312,137.485916137695,14.2392768859863,0.284440249204636,7.82247686386108,3.0,0.154075890779495,1.59580540657043,0.267242729663849,0.31771644949913,0.682283580303192,1.0,1.66407573223114,-0.348578900098801,136.161926269531,292.402374267578
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.607371807098389,-0.098750539124012,0.656068444252014,-186.079895019531,232.171203613281,55.7161102294922,0.0690983608365059,38.9978981018066,-34.9460983276367,24.4527072906494,138.944305419922,-65.8504409790039,418.251098632812,-12.3668165206909,59.3988037109375,214.93830871582,69.5167922973633,19.6915512084961,82.1613540649414,7.65244913101196,0.304292470216751,8.65338802337646,2.0,0.392628222703934,7.8253116607666,0.185684844851494,0.444899946451187,0.55510002374649,3.0,3.55729341506958,-0.525823771953583,157.442352294922,196.44026184082
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.898486256599426,-0.0318910367786884,0.5886150598526,-42.3152618408203,255.953353881836,26.825532913208,0.0239615309983492,311.458801269531,-13.8674974441528,10.4194316864014,44.1422386169434,-18.4003658294678,298.268615722656,-6.03014183044434,24.2869281768799,390.697723388672,162.26025390625,31.7378597259521,111.298751831055,22.8221397399902,0.436604499816895,4.53078508377075,1.0,0.101513758301735,19.2726993560791,0.188902601599693,0.141869634389877,0.8581303358078,0.0,0.421791970729828,-0.0973122641444206,61.6905860900879,373.149383544922
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.892524778842926,-0.0883640348911285,0.294344305992126,-192.287673950195,121.829116821289,104.869972229004,0.0230548549443483,-92.8406219482422,-36.5738754272461,9.54240417480469,44.4839859008789,-79.5878677368164,314.116790771484,-15.1379270553589,46.1162796020508,369.416015625,66.4432373046875,24.7559642791748,50.4250717163086,7.68403482437134,0.38729339838028,3.94960141181946,1.0,0.107475198805332,17.2283554077148,0.212869361042976,0.612153470516205,0.387846559286118,0.0,0.241000354290009,-0.464575201272964,253.370315551758,160.529693603516
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,1.0,-0.0531286410987377,0.230253115296364,-87.0778656005859,84.3664855957031,68.1888732910156,0.0265775099396706,-5.79470014572144,-19.4667377471924,9.73820114135742,0.0,-31.9059886932373,171.444351196289,-7.1327600479126,29.2049388885498,366.407592773438,66.0656509399414,20.680757522583,30.9125213623047,7.39924192428589,0.273102194070816,3.56815075874329,0.0,0.0,19.9782543182373,0.208355635404587,0.507907450199127,0.492092549800873,0.0,6.04140853881836,-0.237653002142906,186.101135253906,180.306442260742
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.861980557441711,-0.0789870247244835,0.357179909944534,-139.396224975586,126.027542114258,65.3834838867188,0.0423407293856144,-17.7716369628906,-27.8698215484619,14.9395236968994,48.698860168457,-49.1846351623535,265.423767089844,-9.8336009979248,42.8093452453613,304.141632080078,59.1129302978516,19.1599655151367,44.4676208496094,7.68003511428833,0.39520263671875,5.27126884460449,1.0,0.138019472360611,19.2459163665771,0.202089697122574,0.52518367767334,0.47481632232666,0.0,6.65415477752686,-0.395068675279617,185.306060791016,167.534423828125
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.895035207271576,-0.0335543528199196,0.842278361320496,-34.7840690612793,296.603912353516,13.0162563323975,0.0548261478543282,278.219146728516,-11.8159894943237,19.3067398071289,36.9628028869629,-12.2490272521973,331.387969970703,-4.16093873977661,31.1227283477783,315.181945800781,110.989669799805,23.8618946075439,104.447509765625,18.3781051635742,0.349363148212433,6.79876708984375,3.0,0.104964792728424,6.57505083084106,0.129669025540352,0.104964792728424,0.895035207271576,2.0,1.90471351146698,-0.0987777560949326,36.9628028869629,315.181945800781
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,,,,,,,,,,,,,,,,,,31.6251010894775,,17.9448986053467,,,0.0,,,,,,0.0,,,,
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%2Fs1,0.910260200500488,-0.0204789191484451,1.13113605976105,-108.663963317871,668.615661621094,48.8462982177734,0.0383136160671711,425.828735351562,-12.1051092147827,22.647216796875,53.0452995300293,-64.2313766479492,777.279663085938,-7.15534210205078,34.752326965332,538.055725097656,300.554107666016,58.6729621887207,395.219390869141,37.1690368652344,0.293146342039108,13.3867931365967,1.0,0.0897398293018341,5.77714443206787,0.160423412919044,0.139800354838371,0.860199630260468,1.0,5.34818410873413,-0.183833166956902,82.6361236572266,508.464874267578
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.80887770652771,-0.0581820495426655,0.761742532253265,-169.989166259766,316.866729736328,60.4167976379395,0.0387006029486656,125.494148254395,-24.2023448944092,16.0985279083252,79.502326965332,-70.7114410400391,486.855895996094,-10.0675992965698,40.3008728027344,336.473846435547,112.619369506836,24.9139308929443,131.809005737305,13.8060703277588,0.307228475809097,6.69660377502441,2.0,0.191122323274612,10.2631845474243,0.252720803022385,0.3491570353508,0.6508429646492,1.0,1.85976850986481,-0.408651202917099,145.241012573242,270.735168457031
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.758933365345001,-0.0887076258659363,0.301928818225861,-71.8213729858398,78.4278182983398,32.2531929016113,0.0610461756587029,11.4214487075806,-23.0423374176025,15.8571100234985,62.6184959411621,-18.6560325622559,150.24919128418,-5.98538494110107,38.8994483947754,197.137496948242,35.2199821472168,8.74917221069336,20.3720951080322,4.37282800674438,0.662332355976105,4.11897945404053,1.0,0.241066604852676,24.9173278808594,0.364921301603317,0.478015035390854,0.521984934806824,1.0,9.12227153778076,-0.276495546102524,124.167266845703,135.588714599609
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.916914701461792,-0.0439333058893681,0.497652500867844,-172.021255493164,235.739639282227,94.6649932861328,0.0418331325054169,74.0228118896484,-20.8113536834717,19.8164939880371,39.3577919006348,-81.4870452880859,407.760894775391,-9.85840702056885,40.6278457641602,434.345550537109,129.729843139648,30.3499298095703,111.670654296875,11.8900699615479,0.33417209982872,9.38713932037354,1.0,0.0830853134393692,13.1522750854492,0.224007546901703,0.421867966651917,0.578132033348083,0.0,5.1003885269165,-0.36314132809639,199.840255737305,273.863067626953
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.845359802246094,-0.0780625268816948,0.216226801276207,-195.048843383789,89.5002517700195,117.439880371094,0.03779636323452,-153.535919189453,-32.3115158081055,15.6446094512939,64.008415222168,-80.7343063354492,284.549102783203,-13.3743305206299,47.9561233520508,349.909973144531,53.888542175293,22.512378692627,37.0457992553711,7.14962100982666,0.518916308879852,6.47559118270874,0.0,0.154640182852745,12.827431678772,0.316302448511124,0.685466408729553,0.314533591270447,1.0,12.4271297454834,-0.471225380897522,283.727142333984,130.19123840332
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.0,-0.021772027015686,0.239916756749153,-33.8410758972168,62.1519355773926,23.6588001251221,0.0399861261248589,76.4024887084961,-5.64017963409424,10.3586559295654,0.0,-8.76674270629883,95.9930114746094,-1.46112382411957,15.9988355636597,259.056243896484,43.451343536377,14.5607576370239,16.1008472442627,6.559241771698,0.16666667163372,2.68347454071045,0.0,0.0,2.26430296897888,0.16666667163372,0.352536886930466,0.647463142871857,0.0,5.40515375137329,-0.130632162094116,91.3268814086914,167.729370117188
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.750411033630371,-0.0945222228765488,0.349415510892868,-59.0588989257812,95.7261810302734,28.6373844146729,0.053351067006588,64.8990325927734,-25.8953914642334,14.6161050796509,68.3776092529297,-16.1798267364502,154.785079956055,-7.09432411193848,40.5114974975586,205.583267211914,46.417179107666,9.83596515655518,26.2252292633057,5.88603496551514,0.697343468666077,4.00424098968506,1.0,0.249588951468468,25.0826110839844,0.371335417032242,0.381554216146469,0.618445813655853,1.0,12.03453540802,-0.215574204921722,104.530921936035,169.429946899414
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.895220458507538,-0.0406714268028736,0.684284210205078,-146.230041503906,305.229736328125,64.4463195800781,0.0359554179012775,157.09684753418,-18.141773223877,16.0381641387939,46.7376289367676,-65.2269287109375,451.459777832031,-8.09226322174072,34.1799354553223,399.319305419922,134.520462036133,28.9655151367188,136.149841308594,15.9924840927124,0.3036068379879,7.15393400192261,2.0,0.10477951914072,1.91084957122803,0.285148501396179,0.323904931545258,0.676095068454742,0.0,0.699467778205872,-0.327828198671341,144.480041503906,301.576904296875
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,1.0,-0.111067913472652,0.0100752301514149,-238.188430786133,3.58748126029968,124.904182434082,0.00280094076879323,-345.502685546875,-39.5478858947754,0.997329354286194,0.0,-84.8116149902344,241.775909423828,-14.0817928314209,40.5452156066895,356.069427490234,1.88124775886536,20.1200008392334,1.27739238739014,2.51999998092651,0.183313235640526,0.355118483304977,0.0,0.0,9.89004611968994,0.289203733205795,0.985161960124969,0.0148380436003208,0.0,0.600274443626404,-0.668938159942627,350.786041259766,5.28337335586548
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,1.0,-0.0114763434976339,0.396756768226624,-21.0025787353516,142.687698364258,16.5948791503906,0.0212308038026094,267.347900390625,-4.12729692459106,7.6353440284729,0.0,-7.55326652526855,163.690277099609,-1.48432123661041,11.762640953064,359.635192871094,112.74259185791,28.9822731018066,51.3155174255371,21.9577255249023,0.32842031121254,2.745938539505,0.0,0.0,5.92094326019287,0.0535108782351017,0.128306820988655,0.871693193912506,0.0,1.14707338809967,-0.0583996772766113,46.1436462402344,313.491546630859
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.868789315223694,-0.0416693054139614,0.626412987709045,-106.833969116211,311.916625976562,63.2571182250977,0.0233122315257788,243.865966796875,-20.7488479614258,11.6081123352051,65.3351669311523,-53.1969947814941,418.750579833984,-10.3316984176636,32.3569602966309,432.605651855469,184.687942504883,26.3526878356934,155.316009521484,20.3653125762939,0.375631362199783,5.78015279769897,2.0,0.131210714578629,4.85668992996216,0.310881644487381,0.255125552415848,0.744874477386475,0.0,1.51540529727936,-0.214551538228989,127.037422180176,370.903411865234
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.894666790962219,-0.0291089937090874,0.47398242354393,-44.9911575317383,162.277404785156,25.4440002441406,0.0295026339590549,193.735626220703,-9.96604824066162,10.1008195877075,36.0629463195801,-15.4036273956299,207.268569946289,-3.41207695007324,20.0668678283691,306.307159423828,91.7732849121094,20.6971015930176,55.5589294433594,15.3048982620239,0.643463611602783,3.45821857452393,1.0,0.105333231389523,11.6181221008301,0.347709894180298,0.217066958546638,0.782933056354523,1.0,6.26133298873901,-0.131410881876945,74.3172378540039,268.052856445312
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.6945760846138,-0.0733127444982529,0.595780909061432,-72.5084762573242,196.286529541016,29.2802925109863,0.0323540382087231,151.714248657227,-24.1536846160889,10.6593914031982,100.62525177002,-23.8887100219727,268.795013427734,-7.95769548416138,34.8130760192871,228.835678100586,79.2642059326172,20.1655158996582,64.6687393188477,14.0764837265015,0.406344592571259,3.51185274124146,2.0,0.305423945188522,14.1181240081787,0.317272663116455,0.269753813743591,0.730246186256409,1.0,1.18735778331757,-0.220082178711891,88.8733444213867,240.587585449219
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.683480978012085,-0.0855322703719139,1.00591278076172,-255.212921142578,449.738708496094,72.3674468994141,0.0448146685957909,123.372337341309,-38.2410621643066,20.0364208221436,141.514114379883,-114.104461669922,704.95166015625,-17.0973930358887,58.2774810791016,305.581024169922,127.52661895752,29.2427234649658,201.075988769531,17.1132774353027,0.199860855937004,8.95818614959717,5.0,0.316519021987915,2.55562281608582,0.186783105134964,0.362028986215591,0.637971043586731,1.0,0.769504010677338,-0.570824682712555,161.861404418945,285.233734130859
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.857868015766144,-0.0477575622498989,0.286727130413055,-43.338321685791,95.8286972045898,34.7847900390625,0.0188737437129021,126.057945251465,-15.9613265991211,6.30790138244629,47.5027465820312,-14.4843463897705,139.167022705078,-5.33452558517456,22.2692279815674,286.712951660156,76.9153289794922,16.2699298858643,32.0274543762207,11.8900699615479,0.718521237373352,2.10819959640503,1.0,0.142132014036179,34.1317329406738,0.317218124866486,0.311412274837494,0.688587725162506,0.0,0.468875855207443,-0.129671707749367,104.078872680664,230.136810302734
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.798194885253906,-0.0490988865494728,0.499378621578217,-34.8126258850098,140.412780761719,15.706995010376,0.0337019748985767,169.45100402832,-13.8053789138794,9.47615242004395,56.7425537109375,-9.78843975067139,175.225402832031,-3.88172721862793,23.2815322875977,224.432434082031,63.3523788452148,13.978343963623,39.4805603027344,11.6196556091309,0.507239401340485,2.66445708274841,2.0,0.201805129647255,4.75260305404663,0.414494305849075,0.198673412203789,0.80132657289505,0.0,3.18060994148254,-0.12381125241518,55.8619918823242,225.313003540039
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.796918392181396,-0.0352112203836441,0.579280138015747,-27.3387756347656,219.874755859375,15.9323682785034,0.0489942207932472,295.614959716797,-13.3649654388428,18.5965156555176,77.0827713012695,-10.376856803894,247.213531494141,-5.07287979125977,31.9614810943604,302.482757568359,128.137619018555,20.6971015930176,83.4568786621094,15.3048982620239,0.607556700706482,7.05859661102295,1.0,0.203081592917442,19.655668258667,0.322004318237305,0.110587701201439,0.8894122838974,1.0,14.4035053253174,-0.0720264986157417,41.9752769470215,337.590240478516
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,1.0,-0.0477608069777489,0.329910397529602,-107.138916015625,129.112213134766,69.4569931030273,0.0319301560521126,36.3992767333984,-18.6914501190186,12.4960384368896,0.0,-41.9293937683105,236.251129150391,-7.3149995803833,31.1874885559082,391.355407714844,83.7020492553711,24.0211372375488,50.5287628173828,10.2588634490967,0.278834581375122,4.8903923034668,0.0,0.0,19.444522857666,0.122726194560528,0.453495889902115,0.546504139900208,0.0,0.439991354942322,-0.273763746023178,177.478057861328,213.877334594727
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.851744532585144,-0.0393708795309067,0.62085348367691,-73.5605163574219,240.698165893555,35.1823463439941,0.0378063805401325,206.191436767578,-15.2636632919312,14.6571235656738,57.4770317077637,-28.5186157226562,314.258666992188,-5.91755676269531,29.9207878112793,330.212127685547,115.120529174805,30.8306884765625,93.3160629272461,17.4913120269775,0.444610953330994,5.68240785598755,0.0,0.148255452513695,15.7388849258423,0.268674403429031,0.234076336026192,0.765923678874969,1.0,5.93174076080322,-0.189740985631943,90.7488555908203,296.940307617188
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.914128422737122,-0.0269388370215893,0.698793828487396,-48.0672950744629,358.751129150391,31.1413516998291,0.0240117143839598,392.068756103516,-13.8300266265869,12.3272829055786,44.0852813720703,-24.6770858764648,406.818420410156,-7.10014533996582,26.1573104858398,469.300933837891,232.424057006836,37.9250335693359,184.177886962891,27.1949672698975,0.377928704023361,6.32865715026855,1.0,0.0858715772628784,16.6610946655273,0.163515761494637,0.118154168128967,0.881845831871033,0.0,0.550231456756592,-0.0936279371380806,60.6587219238281,452.727478027344
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.884396493434906,-0.0199590604752302,0.68687230348587,-24.4012184143066,255.850051879883,12.0804452896118,0.0397859290242195,307.621673583984,-7.43446350097656,14.8196868896484,43.0606422424316,-9.08910274505615,280.251281738281,-2.76923060417175,22.254150390625,329.424987792969,126.665092468262,26.8842735290527,95.3004684448242,19.6777267456055,0.525565028190613,5.52012014389038,1.0,0.115603499114513,8.51650524139404,0.278763711452484,0.087069071829319,0.912930905818939,1.0,7.48652458190918,-0.0655091553926468,32.4319763183594,340.053649902344
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.874763429164886,-0.0626952648162842,0.535046875476837,-184.254867553711,220.104278564453,77.112548828125,0.0364925637841225,36.4713134765625,-25.7911911010742,15.0120859146118,51.51904296875,-75.7976379394531,404.359161376953,-10.6098213195801,40.8032760620117,359.854797363281,92.1158905029297,23.0555515289307,90.5451431274414,11.7824487686157,0.320595443248749,6.17557954788208,2.0,0.125236555933952,3.49686431884766,0.298031270503998,0.455671340227127,0.544328689575195,0.0,2.24944353103638,-0.447901278734207,187.451263427734,223.922576904297
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,,,,,,,,,,,,,,,,,,36.5766868591309,,27.2673110961914,,,6.0,,,,,,2.0,,,,
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.846783220767975,-0.0503753647208214,0.556819200515747,-24.770435333252,136.898803710938,9.2614107131958,0.0686368569731712,170.519302368164,-12.385217666626,16.8749618530273,37.6696586608887,-6.09002494812012,161.669235229492,-3.04501247406006,29.2601795196533,208.18896484375,51.1850509643555,11.0543441772461,33.6577491760254,7.42565584182739,0.5,4.14885520935059,2.0,0.153216749429703,7.56927490234375,0.179841175675392,0.153216749429703,0.846783220767975,2.0,4.78210306167603,-0.100750729441643,37.6696586608887,208.18896484375
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,,,,,,,,,,,,,,,,,,30.6483097076416,,16.6116905212402,,,2.0,,,,,,1.0,,,,
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%2C1-2H3,0.955504834651947,-0.0597360320389271,0.579972624778748,-242.658004760742,276.500762939453,106.236106872559,0.0220052599906921,31.0781078338623,-28.4790325164795,10.4909629821777,21.2129669189453,-115.686714172363,519.158752441406,-13.5773210525513,38.9699935913086,455.535003662109,121.052528381348,31.8115158081055,131.821182250977,15.6304836273193,0.328552484512329,5.00154542922974,0.0,0.0444951355457306,4.36026954650879,0.200098872184753,0.467406153678894,0.532593846321106,1.0,1.58914828300476,-0.508985936641693,222.834930419922,253.913040161133
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.841017067432404,-0.0956969857215881,0.448316156864166,-221.709838867188,152.303207397461,68.4143981933594,0.0364998318254948,-63.0432891845703,-32.5104446411133,12.3998241424561,54.0101318359375,-75.3198776245117,374.013031005859,-11.0445384979248,44.910270690918,285.712646484375,46.9971580505371,18.9819641113281,51.7408638000488,9.61803531646729,0.274702072143555,4.21250247955322,1.0,0.158982962369919,5.7039041519165,0.380970895290375,0.592786371707916,0.407213628292084,1.0,0.0,-0.652619898319244,201.383026123047,138.339736938477
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.763957858085632,-0.0772110149264336,0.230635851621628,-212.952835083008,94.3817367553711,116.036407470703,0.0376535765826702,-157.880523681641,-31.5966033935547,15.408748626709,96.594108581543,-87.1454162597656,307.334564208984,-12.9300899505615,47.0053520202637,312.629943847656,51.4279022216797,26.9223785400391,38.6232757568359,11.1196212768555,0.477038651704788,6.30563020706177,1.0,0.236042112112045,10.5695343017578,0.29011145234108,0.692902326583862,0.30709770321846,1.0,3.65176200866699,-0.520382046699524,283.552276611328,125.671752929688
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.845172762870789,-0.0727711841464043,0.286230832338333,-112.538047790527,100.349563598633,64.9751281738281,0.0262156017124653,-20.0723552703857,-25.5128231048584,9.19091796875,54.2808303833008,-39.4546737670898,212.887603759766,-8.94453144073486,34.703742980957,296.308807373047,57.9379653930664,21.3607578277588,35.1815147399902,7.63924217224121,0.421857237815857,3.22224044799805,1.0,0.154827252030373,22.8987598419189,0.254720419645309,0.528626561164856,0.471373438835144,0.0,2.83575749397278,-0.32099649310112,185.330993652344,165.258636474609
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,-0.0620714947581291,0.18488472700119,-39.8646774291992,51.4385757446289,33.7969703674316,0.0209254771471024,35.2680435180664,-17.2695121765137,5.82188034057617,0.0,-11.0911388397217,91.3032531738281,-4.80471897125244,23.0913925170898,278.219696044922,43.6092338562012,17.6575508117676,14.311224937439,11.2224493026733,0.486536622047424,1.61976182460785,0.0,0.0,23.4125423431396,0.162756025791168,0.436618357896805,0.563381612300873,0.0,0.030710743740201,-0.143284872174263,121.475830078125,156.743881225586
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%2C1-2H3,0.845092058181763,-0.0960796251893044,0.61891382932663,-551.403015136719,381.488983154297,224.564651489258,0.0304710827767849,-112.266357421875,-59.2220039367676,18.7819061279297,95.4828567504883,-339.876342773438,932.891967773438,-36.503532409668,78.0039138793945,520.901794433594,155.365386962891,44.7255172729492,235.143951416016,14.7984838485718,0.235388368368149,11.5768795013428,0.0,0.154907912015915,7.1795482635498,0.143682554364204,0.5910684466362,0.408931583166122,2.0,1.97705948352814,-0.894576132297516,364.325500488281,252.059143066406
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.741602420806885,-0.0549126081168652,0.450044244527817,-31.611665725708,157.700088500977,20.5032749176025,0.0497242324054241,233.385757446289,-19.2419376373291,17.4238777160645,90.5451354980469,-11.0770492553711,189.311752319336,-6.7425708770752,36.6658134460449,259.865051269531,102.284019470215,14.5099296569824,55.2597160339355,10.9320697784424,0.731956720352173,6.10550451278687,1.0,0.258397549390793,34.3113594055176,0.388215303421021,0.166982054710388,0.833017945289612,1.0,16.9529438018799,-0.0902133211493492,58.5122108459473,291.897979736328
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.834082126617432,-0.055875338613987,0.58475261926651,-92.4966583251953,210.789459228516,39.6302642822266,0.039960939437151,140.599090576172,-20.1417350769043,14.404972076416,59.8094596862793,-33.3428535461426,303.2861328125,-7.26061868667603,34.5467071533203,300.666839599609,90.3129043579102,25.0767230987549,75.9846038818359,12.3232774734497,0.359585016965866,5.19265079498291,2.0,0.165917873382568,7.47700071334839,0.192894145846367,0.304981529712677,0.695018470287323,1.0,0.727951288223267,-0.25659567117691,109.938613891602,250.537689208984
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%2C1-2H3,0.950908064842224,-0.0477495230734348,0.90720522403717,-380.502593994141,570.321411132812,158.156021118164,0.0361914448440075,125.502746582031,-30.0180988311768,22.7520236968994,30.862024307251,-239.205810546875,950.823974609375,-18.8711032867432,52.7701225280762,597.795532226562,237.054260253906,39.7507247924805,358.536834716797,26.6932773590088,0.203916251659393,14.3032302856445,3.0,0.0490919500589371,0.383282005786896,0.197927236557007,0.400181949138641,0.599818050861359,0.0,1.25753450393677,-0.605262100696564,251.577392578125,377.080139160156
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%29,0.804887652397156,-0.0420627407729626,0.968080759048462,-167.462158203125,482.189361572266,63.9511375427246,0.0428288653492928,241.301406860352,-20.9509429931641,21.332540512085,97.1831130981445,-83.4108810424805,649.651489257812,-10.4354124069214,42.2834854125977,400.904815673828,184.14045715332,33.8326873779297,240.172698974609,22.707311630249,0.249498307704926,10.6254816055298,3.0,0.195112362504005,7.90123653411865,0.217183887958527,0.257772296667099,0.742227733135223,1.0,0.901578545570374,-0.336210012435913,128.393264770508,369.694671630859
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.0,-0.0727752670645714,0.134143576025963,-84.3202362060547,51.9615287780762,92.8363647460938,0.0461459383368492,-91.9740829467773,-28.1900482177734,17.8749771118164,0.0,-32.6620788574219,136.281768798828,-10.9196281433105,46.0650253295898,387.357543945312,57.2095108032227,10.7267932891846,20.1276893615723,2.35320711135864,0.384534329175949,6.92400789260864,0.0,0.0,31.9054126739502,0.531400680541992,0.618719875812531,0.381280124187469,0.0,29.078592300415,-0.217680633068085,239.665817260742,147.691741943359
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.925427496433258,-0.0264733787626028,0.490246027708054,-18.3348140716553,148.31510925293,10.0696420669556,0.0374742075800896,235.962890625,-8.0090446472168,11.3371477127075,22.5605621337891,-5.54686832427979,166.649917602539,-2.42299222946167,19.34619140625,279.971435546875,81.4559707641602,18.5683097839355,44.8700675964355,13.5516910552979,0.59903472661972,3.42984986305237,1.0,0.0745724812150002,13.5145606994629,0.214601278305054,0.110019937157631,0.88998007774353,1.0,4.99903297424316,-0.0606045462191105,33.284553527832,269.247436523438
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.890393078327179,-0.0381404533982277,0.286703050136566,-30.8673553466797,71.4929809570312,18.7512359619141,0.0442636981606483,98.9690704345703,-9.51079845428467,11.0377054214478,27.3318557739258,-7.69716024398804,102.360336303711,-2.37163615226746,20.5485038757324,222.030624389648,43.4304084777832,13.2339649200439,17.8276672363281,6.78603506088257,0.643164932727814,2.75238943099976,1.0,0.109606929123402,17.5788917541504,0.203332528471947,0.301555812358856,0.698444187641144,0.0,5.73062038421631,-0.123785085976124,75.1967010498047,174.165771484375
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0316838808357716,0.401433557271957,-75.0750198364258,192.900390625,64.6903228759766,0.021056579425931,211.282379150391,-15.2250165939331,10.1182928085327,0.0,-36.0757064819336,267.975402832031,-7.31605863571167,25.3433094024658,480.528778076172,166.217590332031,31.8822746276855,92.6941909790039,24.2377262115479,0.287921130657196,4.86213064193726,0.0,0.0,11.1920623779297,0.0693169757723808,0.280156373977661,0.719843626022339,0.0,0.0736048072576523,-0.156234174966812,134.623199462891,345.905578613281
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%29,0.838239669799805,-0.0804985910654068,0.461777746677399,-206.208221435547,188.162307739258,86.8162002563477,0.0287960413843393,-18.6455001831055,-32.8010597229004,11.7336311340332,65.9130859375,-84.0244369506836,394.370544433594,-13.3655710220337,44.5346908569336,341.560668945312,79.2186508178711,28.1031360626221,76.6712036132812,11.9988632202148,0.359549582004547,4.78114652633667,2.0,0.161760315299034,12.4308309555054,0.226403653621674,0.522879362106323,0.477120608091354,1.0,3.74135875701904,-0.50606507062912,213.059616088867,194.414123535156
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.7250115275383,-0.113931745290756,0.319256007671356,-220.205963134766,121.038414001465,92.7538223266602,0.04470569267869,-110.176307678223,-43.1945419311523,16.9491119384766,104.255424499512,-83.4859161376953,341.244384765625,-16.3761940002441,60.1436538696289,274.871063232422,50.9830665588379,20.5823783874512,45.8888664245605,4.77962112426758,0.396290302276611,6.42585706710815,1.0,0.274988502264023,11.1504669189453,0.242146223783493,0.645302832126617,0.354697167873383,1.0,3.36940860748291,-0.580824553966522,244.651397705078,134.475082397461
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.756453037261963,-0.108449593186378,0.575717508792877,-358.639801025391,258.253570556641,116.982833862305,0.0368741899728775,-72.9963302612305,-48.6479797363281,16.5409088134766,109.249549865723,-160.877517700195,616.893371582031,-21.8223571777344,65.1888885498047,339.327331542969,84.2383728027344,26.240758895874,115.846572875977,11.9792423248291,0.259337365627289,7.4198694229126,1.0,0.243546992540359,8.65596294403076,0.158669963479042,0.581364333629608,0.418635666370392,1.0,2.18328499794006,-0.799505770206451,260.786590576172,187.790267944336
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.808244347572327,-0.0552649237215519,0.520883142948151,-78.2170486450195,195.680160522461,40.3020172119141,0.0392426438629627,161.109222412109,-20.7613735198975,14.742283821106,72.0368499755859,-29.3837985992432,273.897216796875,-7.79942464828491,35.5036544799805,303.633117675781,100.825912475586,24.6435165405273,73.5111618041992,13.118483543396,0.49431374669075,5.53823328018188,0.0,0.191755667328835,25.0016288757324,0.298709332942963,0.285570800304413,0.714429199695587,1.0,6.40982055664062,-0.208206817507744,107.280380249023,268.389587402344
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.0,-0.11096403002739,0.175951480865479,-93.5530624389648,49.4685668945312,51.70458984375,0.018677981570363,-86.6603775024414,-31.197416305542,5.25129413604736,0.0,-26.3023414611816,143.021636962891,-8.77112007141113,36.4487113952637,281.14892578125,27.3401203155518,15.1539649963379,13.908034324646,6.72603511810303,0.336679548025131,1.47639560699463,0.0,0.0,22.1470375061035,0.192337721586227,0.654118299484253,0.345881730318069,0.0,0.0,-0.332752704620361,183.904647827148,97.244270324707
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,,,,,,,,,,,,,,,,,,58.901481628418,,23.1405181884766,,,5.0,,,,,,1.0,,,,
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.769584655761719,-0.0875549018383026,0.342989236116409,-143.906478881836,120.723335266113,67.3694610595703,0.0443194806575775,-30.8350257873535,-30.8170604705811,15.599310874939,81.1002502441406,-50.6513595581055,264.629821777344,-10.8468074798584,46.4163703918457,270.873870849609,56.5163269042969,18.5261726379395,42.4914932250977,6.95382785797119,0.395281612873077,5.490553855896,1.0,0.230415359139442,16.4354705810547,0.205633968114853,0.543802976608276,0.456197023391724,0.0,7.58568668365479,-0.40885528922081,191.404571533203,160.569549560547
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.900227665901184,-0.0340966731309891,0.762136399745941,-56.1258926391602,399.564239501953,33.8533325195312,0.0313174054026604,395.123657226562,-17.8758182525635,16.4187335968018,52.3075180053711,-29.4250469207764,455.690124511719,-9.37173080444336,34.2945518493652,471.961151123047,241.004287719727,37.129825592041,209.47900390625,26.6701755523682,0.379638344049454,8.60782718658447,1.0,0.0997723564505577,19.8579406738281,0.136003583669662,0.123166799545288,0.876833200454712,1.0,3.15309453010559,-0.107055597007275,64.5724945068359,459.696166992188
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,1.0,-0.0670949444174767,0.141826778650284,-81.0659408569336,43.617847442627,61.4950866699219,0.0226983167231083,-92.3688812255859,-20.6345863342285,6.98071050643921,0.0,-24.9312705993652,124.683784484863,-6.34602499008179,27.6152973175049,307.543090820312,33.0876731872559,17.5871715545654,13.4143686294556,5.21282815933228,0.321488827466965,2.14686942100525,0.0,0.0,22.7422122955322,0.183834508061409,0.650172233581543,0.349827766418457,0.0,0.965484976768494,-0.263592123985291,199.955993652344,107.587112426758
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.792103707790375,-0.0689049884676933,0.503601253032684,-122.897392272949,181.985794067383,52.6393585205078,0.0330740921199322,70.0357055664062,-24.9001178741455,11.9519462585449,75.1272430419922,-44.4112892150879,304.883178710938,-8.99812698364258,36.8520622253418,286.241607666016,77.9480819702148,26.2983436584473,65.7639999389648,10.6616563796997,0.342278242111206,4.31906080245972,2.0,0.207896292209625,14.2803745269775,0.224318832159042,0.40309664607048,0.596903324127197,0.0,1.43912303447723,-0.34008851647377,145.666564941406,215.702270507812
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.847752094268799,-0.0330999717116356,0.622873365879059,-32.5785255432129,248.626876831055,18.4588394165039,0.041199266910553,306.673065185547,-13.2122240066528,16.4451484680176,60.7714500427246,-13.0040826797485,281.205383300781,-5.27380704879761,29.6573734283447,338.389739990234,140.870819091797,23.7906875610352,99.2422027587891,17.4913120269775,0.561690390110016,6.56426525115967,1.0,0.15224789083004,17.7079086303711,0.297695219516754,0.115853123366833,0.884146869182587,1.0,8.70620059967041,-0.081617459654808,46.2440719604492,352.917114257812
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.639862239360809,-0.0834690183401108,0.597464799880981,-122.523422241211,206.965850830078,44.6221580505371,0.0421034768223763,88.7780914306641,-28.9142322540283,14.5849294662476,124.75415802002,-42.442943572998,329.4892578125,-10.0160856246948,43.4991607666016,221.652618408203,75.3754959106445,22.4163436889648,71.6943740844727,10.7256555557251,0.361336678266525,5.05231857299805,2.0,0.360137760639191,10.7123670578003,0.230767548084259,0.371858596801758,0.628141403198242,1.0,5.49303483963013,-0.35369810461998,128.814346313477,217.592437744141
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.734451234340668,-0.0708219036459923,0.83119922876358,-167.90592956543,338.64453125,55.0200729370117,0.0291115045547485,137.324462890625,-28.8540306091309,11.8605155944824,108.189010620117,-68.4076919555664,506.550445556641,-11.7556161880493,40.7145462036133,299.227752685547,110.968360900879,23.5295162200928,137.969467163086,18.8664836883545,0.253748625516891,4.83217287063599,4.0,0.26554873585701,3.07125115394592,0.218229219317436,0.33146932721138,0.668530702590942,0.0,0.899054944515228,-0.412123262882233,135.046157836914,272.37060546875
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.842931032180786,-0.113102905452251,0.185437977313995,-249.793334960938,67.7084732055664,104.887397766113,0.0307382997125387,-209.397735595703,-41.2969627380371,11.2233934402466,57.3501739501953,-91.2063751220703,317.501800537109,-15.078649520874,52.5203552246094,307.777160644531,28.4305667877197,21.4155864715576,24.7222156524658,3.86641407012939,0.409644156694412,4.09796762466431,0.0,0.157068967819214,11.3045482635498,0.250082403421402,0.786746203899384,0.213253825902939,1.0,7.44099092483521,-0.684126675128937,287.262542724609,77.8647994995117
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.934840619564056,-0.02535330504179,0.851340115070343,-95.5915985107422,416.725128173828,44.7068824768066,0.0390993431210518,306.827117919922,-12.4102687835693,19.1388607025146,31.8950595855713,-46.7914276123047,512.316711425781,-6.07474136352539,31.549129486084,457.598083496094,194.896636962891,35.6910667419434,203.984085083008,22.0269336700439,0.330033451318741,9.36834049224854,1.0,0.0651593655347824,3.43062686920166,0.11857133358717,0.186586916446686,0.813413083553314,1.0,2.73320841789246,-0.195286899805069,91.3330078125,398.160125732422
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.967367172241211,-0.0271588023751974,0.505218029022217,-120.166519165039,208.548873901367,62.2904434204102,0.0401671379804611,110.987617492676,-11.2108774185181,16.580587387085,13.4705028533936,-49.603515625,328.715393066406,-4.62773609161377,27.7914638519287,399.3193359375,108.105003356934,28.5899295806885,86.0868530273438,12.8480701446533,0.38914880156517,6.84429740905762,0.0,0.0326328352093697,5.24203014373779,0.103620365262032,0.36556401848793,0.634436011314392,0.0,0.293284863233566,-0.291108220815659,150.901107788086,261.888732910156
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.89374715089798,-0.032174788415432,0.731786251068115,-51.1305770874023,309.446899414062,25.3563003540039,0.0321513563394547,302.93896484375,-13.6055965423584,13.5956869125366,44.9306335449219,-21.621337890625,360.577453613281,-5.75333261489868,27.2012825012207,377.934509277344,153.458633422852,30.4110660552979,130.854309082031,23.7089328765869,0.333715349435806,5.74914216995239,2.0,0.106252864003181,13.6475067138672,0.222106233239174,0.141801923513412,0.85819810628891,0.0,2.26312112808228,-0.120914615690708,59.9630889892578,362.902069091797
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%29,0.705202043056488,-0.0782163515686989,1.07902228832245,-245.388442993164,478.896728515625,66.7371139526367,0.0347689352929592,143.088302612305,-34.7143478393555,15.4313116073608,130.838607788086,-108.909454345703,724.28515625,-15.4070854187012,50.1456604003906,312.986083984375,130.243240356445,35.9682731628418,212.546188354492,23.2757263183594,0.212690114974976,6.84879684448242,5.0,0.294797956943512,2.78629970550537,0.227494657039642,0.338800877332687,0.661199152469635,2.0,1.49526965618134,-0.55289500951767,150.368194580078,293.456481933594
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.737307131290436,-0.0804115831851959,0.501248121261597,-143.896453857422,177.167083740234,55.9911918640137,0.0591647326946259,36.6269111633301,-28.4216270446777,20.91188621521,92.8492813110352,-50.8604736328125,321.063537597656,-10.0456771850586,49.3335113525391,260.602600097656,68.9370422363281,18.8895511627197,62.6200408935547,7.65244913101196,0.379434138536453,7.39134550094604,2.0,0.262692838907242,14.9120779037476,0.241596788167953,0.448186844587326,0.551813125610352,2.0,4.24896955490112,-0.407117545604706,158.412490844727,195.039398193359
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,1.0,-0.0195446591824293,0.290451914072037,-38.2046890258789,109.150047302246,36.6144027709961,0.0198096074163914,180.929595947266,-7.34476327896118,7.44432926177979,0.0,-14.3570880889893,147.354736328125,-2.7601170539856,14.7890930175781,375.793884277344,104.606636047363,25.6951026916504,41.0179176330566,17.5848979949951,0.230910569429398,2.79753351211548,0.0,0.0,6.71648645401001,0.106442138552666,0.259270161390305,0.740729808807373,0.0,2.22520875930786,-0.101663947105408,97.4321441650391,278.361724853516
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.79921543598175,-0.0617881864309311,0.330102205276489,-72.36767578125,108.319129943848,43.1252555847168,0.0339127220213413,65.2900161743164,-20.2750625610352,11.128059387207,65.8850860595703,-23.7465972900391,180.686813354492,-6.65302181243896,31.4031219482422,262.253082275391,64.5494079589844,19.8475513458252,35.5436401367188,8.31244945526123,0.465333878993988,3.65154099464417,1.0,0.200784593820572,30.6585636138916,0.277167707681656,0.400514453649521,0.599485576152802,0.0,4.06191253662109,-0.220540255308151,131.424072265625,196.714096069336
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.732732534408569,-0.0627988949418068,0.830318868160248,-139.984802246094,375.152862548828,55.4733390808105,0.0506635122001171,206.261596679688,-28.3736610412598,22.8906784057617,120.756202697754,-63.247631072998,515.1376953125,-12.8197259902954,51.2643394470215,331.061614990234,148.666000366211,32.0658950805664,169.500747680664,19.3361053466797,0.315648287534714,10.3424158096313,2.0,0.267267465591431,8.6477108001709,0.191249772906303,0.271742522716522,0.728257477283478,1.0,6.9089560508728,-0.309825778007507,122.778114318848,329.039703369141
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.927456796169281,-0.0974323302507401,0.0680958852171898,-83.3787841796875,19.4246025085449,65.9949340820312,0.0306878555566072,-177.456848144531,-27.7929286956787,8.75382328033447,20.6932125091553,-23.7841053009033,102.80339050293,-7.92803478240967,36.5467529296875,264.560455322266,15.3747186660767,8.96679306030273,5.54093885421753,2.35320711135864,0.333333343267441,2.49706029891968,0.0,0.0725431963801384,22.7199974060059,0.712559044361115,0.811050951480865,0.188949048519135,0.0,14.745135307312,-0.292296975851059,231.355255126953,53.8984069824219
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.944679379463196,-0.0239814389497042,0.353324294090271,-40.5170860290527,116.062675476074,27.9216289520264,0.0332465097308159,158.486602783203,-7.8776068687439,10.9210691452026,18.1721496582031,-13.3093633651733,156.57975769043,-2.58769679069519,18.7986755371094,310.315521240234,79.9825286865234,19.4211368560791,38.1251602172852,11.158863067627,0.546760857105255,3.58743643760681,1.0,0.055320642888546,9.93582057952881,0.175126060843468,0.25876322388649,0.741236746311188,0.0,5.09837770462036,-0.12334430962801,85.0005340576172,243.48713684082
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.923076331615448,-0.0260570757091045,0.536918759346008,-31.1082248687744,166.104370117188,15.0968236923218,0.0442416183650494,211.767456054688,-8.06117248535156,13.6868495941162,23.7975635528564,-9.62382507324219,197.212600708008,-2.49385213851929,21.7480220794678,285.568389892578,80.610466003418,15.9079303741455,51.387035369873,12.2520704269409,0.471505552530289,4.23424530029297,2.0,0.076923668384552,4.8187837600708,0.193905726075172,0.157739534974098,0.842260479927063,2.0,4.43972778320312,-0.100554779171944,48.799243927002,260.566711425781
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%2C1-2H3,0.832087516784668,-0.0412319116294384,1.20134258270264,-287.829437255859,799.285217285156,117.200561523438,0.0389752425253391,313.016815185547,-27.432689666748,25.931266784668,111.71662902832,-191.500579833984,1087.11462402344,-18.2516994476318,53.363956451416,553.610046386719,325.458984375,46.0374450683594,531.785766601562,29.7985534667969,0.190817102789879,17.2527637481689,4.0,0.16791245341301,1.26618134975433,0.179461821913719,0.264764547348022,0.735235452651978,0.0,1.08361577987671,-0.432613700628281,176.154922485352,489.171722412109
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,,,,,,,,,,,,,,,,,,35.6118965148926,,25.0881042480469,,,6.0,,,,,,2.0,,,,
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.704250931739807,-0.0818561315536499,0.741822600364685,-119.965873718262,257.113128662109,38.2185134887695,0.0427451245486736,126.060478210449,-28.3710498809814,14.8153104782104,102.505599975586,-41.5797538757324,377.079010009766,-9.83330726623535,43.1863594055176,244.090911865234,81.9106369018555,19.6339302062988,89.1145172119141,13.8060703277588,0.361556887626648,5.13493537902832,3.0,0.295749098062515,13.1798143386841,0.265050649642944,0.318145215511322,0.681854784488678,1.0,0.241729080677032,-0.346125453710556,110.268020629883,236.328506469727
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0317518077790737,0.426197946071625,-55.2371139526367,184.003540039062,43.0353813171387,0.023493941873312,232.371307373047,-13.7082901000977,10.1430997848511,0.0,-23.8476619720459,239.240646362305,-5.91831541061401,23.851390838623,431.732574462891,143.357650756836,31.8822746276855,79.4403228759766,24.2377262115479,0.291741669178009,4.37910652160645,0.0,0.0,11.5165481567383,0.0682657137513161,0.230885148048401,0.769114851951599,0.0,0.687130689620972,-0.127942889928818,99.6806411743164,332.051940917969
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%2C14H2,0.716661274433136,-0.0714870393276215,0.91765695810318,-320.802276611328,473.056793212891,107.389022827148,0.059139434248209,98.8689117431641,-36.8519325256348,30.4866771697998,146.062545776367,-165.375198364258,793.859069824219,-18.9973583221436,67.3386077880859,369.442535400391,158.3564453125,33.7207221984863,243.863174438477,14.2392768859863,0.233461573719978,15.7160367965698,2.0,0.283338725566864,8.74971675872803,0.195346176624298,0.404104799032211,0.595895171165466,2.0,3.60616040229797,-0.622306704521179,208.318069458008,307.186981201172
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.803008317947388,-0.0584002397954464,0.403749346733093,-72.7487411499023,131.185775756836,37.6603698730469,0.0425911173224449,93.1048583984375,-18.9753398895264,13.8386573791504,64.0063171386719,-23.6374378204346,203.934524536133,-6.16544580459595,32.8139991760254,260.912536621094,67.9118957519531,18.4563446044922,42.6247329711914,8.74565601348877,0.57377564907074,4.49644088745117,0.0,0.196991696953773,24.6414413452148,0.347007542848587,0.356725990772247,0.643274009227753,1.0,7.30804443359375,-0.223898187279701,115.906997680664,209.011856079102
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,1.0,-0.01318952254951,0.468916028738022,-55.6999588012695,198.973251342773,39.3795623779297,0.0305837709456682,238.716049194336,-5.59665727615356,12.9774885177612,0.0,-23.6349411010742,254.673217773438,-2.37480711936951,18.574146270752,424.325988769531,140.672988891602,30.0286884307861,84.4295196533203,17.4913120269775,0.108760438859463,5.50668573379517,0.0,0.0,0.738799750804901,0.103349797427654,0.218711495399475,0.781288504600525,0.0,2.10340452194214,-0.131266906857491,92.8049697875977,331.521026611328
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,-0.101506911218166,0.0174842234700918,-109.491424560547,4.71488237380981,69.7170562744141,0.00874211173504591,-247.399307250977,-27.3728561401367,2.35744118690491,11.1328229904175,-29.5259990692139,114.20630645752,-7.38149976730347,29.730297088623,258.532135009766,3.00213217735291,12.2399997711182,1.27143847942352,1.67999994754791,0.25,0.635719239711761,0.0,0.041283905506134,16.0765762329102,0.5,0.958716094493866,0.041283905506134,0.0,2.35864877700806,-0.406027644872665,258.532135009766,11.1328229904175
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.940974116325378,-0.0462001636624336,0.323312222957611,-87.500862121582,115.669822692871,55.1248168945312,0.0437028296291828,49.6029663085938,-16.5288047790527,15.6353454589844,21.1173934936523,-31.3047523498535,203.170684814453,-5.91342830657959,32.1641502380371,336.647674560547,72.8710250854492,18.7107582092285,41.3826217651367,7.18924188613892,0.532572686672211,5.59378051757812,1.0,0.0590258687734604,11.2465467453003,0.218528717756271,0.430676609277725,0.569323360919952,1.0,6.53597736358643,-0.244576320052147,154.0810546875,203.684020996094
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.775369703769684,-0.102566421031952,0.31422483921051,-223.497680664062,119.893905639648,94.7537841796875,0.0405863896012306,-115.117813110352,-39.1346817016602,15.4859199523926,85.7087097167969,-85.2765502929688,343.3916015625,-14.932014465332,54.6206016540527,295.845794677734,50.8300628662109,22.6911716461182,45.7460632324219,7.91082811355591,0.398048311471939,5.90872287750244,1.0,0.224630311131477,10.5084390640259,0.242370620369911,0.65085369348526,0.34914630651474,1.0,3.01329493522644,-0.585755586624146,248.336166381836,133.218353271484
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.767506301403046,-0.0601180084049702,0.620227575302124,-142.184432983398,236.432098388672,54.5711631774902,0.0426542013883591,94.8912811279297,-22.9171142578125,16.2598743438721,88.6271133422852,-54.2010154724121,378.616516113281,-8.73605346679688,39.1769905090332,292.575042724609,90.7439270019531,22.1719303131104,90.1284255981445,16.448070526123,0.326332598924637,6.19829940795898,2.0,0.232493728399277,11.1151247024536,0.305621832609177,0.375536799430847,0.624463200569153,1.0,2.82574987411499,-0.372989594936371,143.15544128418,238.046722412109
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.982154011726379,-0.0142783960327506,0.446176618337631,-55.7561416625977,172.307373046875,36.4612007141113,0.0313186161220074,197.359527587891,-5.51412343978882,12.0948257446289,6.89186906814575,-21.5322666168213,228.063522338867,-2.12947988510132,17.6089496612549,379.294586181641,112.678779602051,25.6083087921143,66.5427780151367,16.1916904449463,0.475317060947418,4.67085790634155,1.0,0.0178459621965885,3.27582287788391,0.107782803475857,0.24447637796402,0.75552362203598,0.0,1.35671019554138,-0.144376218318939,94.4134674072266,291.773010253906
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.0,-0.120815426111221,0.0810972228646278,-131.683212280273,22.0980529785156,63.5803642272949,0.0117880180478096,-194.176345825195,-32.9208030700684,3.21209812164307,0.0,-35.8821449279785,153.781265258789,-8.97053623199463,36.1329002380371,272.488403320312,10.6695623397827,13.5735864639282,6.02146291732788,3.86641407012939,0.25,0.875259459018707,0.0,0.0,13.8313856124878,0.354643374681473,0.85630202293396,0.143697962164879,0.0,0.0,-0.483261704444885,233.332366943359,39.1560249328613
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,1.0,-0.0254364740103483,0.490877479314804,-86.7490921020508,248.42578125,66.2888641357422,0.0299533382058144,244.117813110352,-12.8730201721191,15.1589374542236,0.0,-43.9024238586426,335.174865722656,-6.51484346389771,28.0319576263428,506.085083007812,189.833251953125,29.60227394104,125.724578857422,19.6777267456055,0.154963120818138,7.67171239852905,0.0,0.0,7.37342548370361,0.0855061486363411,0.258817404508591,0.741182565689087,0.0,1.98993289470673,-0.171412080526352,130.983627319336,375.101440429688
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.798991560935974,-0.0703759416937828,0.315007776021957,-116.610763549805,103.512184143066,57.2023277282715,0.0490653477609158,-19.5537071228027,-23.125675201416,16.1229705810547,66.0517654418945,-38.318531036377,220.122955322266,-7.59914255142212,39.2486457824707,262.550231933594,50.7769432067871,16.8759651184082,34.0143089294434,5.88603496551514,0.534971296787262,5.29804039001465,0.0,0.201008409261703,15.3115520477295,0.325246334075928,0.529752850532532,0.470247119665146,1.0,12.1741352081299,-0.354869306087494,174.077850341797,154.524139404297
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.849182903766632,-0.0938543677330017,0.444224387407303,-216.816192626953,174.020980834961,85.1322860717773,0.0509436875581741,-42.8942031860352,-36.7666168212891,19.9567394256592,59.0812568664551,-84.9358291625977,390.837188720703,-14.4029979705811,56.7233581542969,332.659912109375,68.328857421875,19.8869647979736,68.1711807250977,10.0330352783203,0.298063278198242,7.81787633895874,1.0,0.150817081332207,13.9635887145996,0.417248457670212,0.554748117923737,0.445251852273941,0.0,5.10441923141479,-0.553467988967896,217.317687988281,174.423477172852
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.806911051273346,-0.0545969530940056,0.727608323097229,-140.606216430664,288.297393798828,51.4672470092773,0.0263621006160975,136.43879699707,-21.6327362060547,10.445351600647,76.5068893432617,-55.7118492126465,428.903625488281,-8.57145404815674,32.0780868530273,319.719207763672,105.527862548828,28.7855167388916,114.230949401855,20.1344833374023,0.258083432912827,4.13872098922729,4.0,0.193088963627815,8.92280673980713,0.200389608740807,0.32782706618309,0.672172904014587,0.0,0.857069671154022,-0.354863613843918,129.893646240234,266.332458496094
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.807625710964203,-0.0639809817075729,0.556329846382141,-53.7630653381348,202.458358764648,27.7891502380371,0.0531089715659618,211.195724487305,-23.283821105957,19.3273029327393,70.008430480957,-19.5653381347656,256.221405029297,-8.47339820861816,42.6111259460449,293.909423828125,104.647041320801,14.1479301452637,73.6782073974609,9.61207008361816,0.466913968324661,7.03355026245117,2.0,0.192374274134636,23.9555511474609,0.168452322483063,0.209830477833748,0.790169537067413,2.0,3.43211603164673,-0.147734075784683,76.3610534667969,287.556793212891
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.908351957798004,-0.0302615240216255,0.556671261787415,-40.6640548706055,192.51872253418,20.8575115203857,0.0270174331963062,225.21940612793,-10.4656200408936,9.3436861038208,31.6954879760742,-14.0632219314575,233.182769775391,-3.61942100524902,19.80930519104,314.143646240234,98.747200012207,23.7906875610352,66.5805053710938,17.4913120269775,0.58131068944931,3.2314121723175,1.0,0.0916480645537376,11.9693145751953,0.311669677495956,0.174387037754059,0.825612962245941,1.0,3.46117544174194,-0.117580831050873,60.3098640441895,285.529266357422
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.949280083179474,-0.0342530757188797,0.431458562612534,-81.3558197021484,154.083709716797,44.0701484680176,0.0482330359518528,110.316177368164,-12.2325553894043,17.225118637085,18.113245010376,-29.0540218353271,235.439529418945,-4.36852502822876,29.4576740264893,339.009582519531,83.4665756225586,19.4211368560791,55.0268096923828,9.17886257171631,0.494645655155182,6.15148305892944,1.0,0.050719927996397,8.95963764190674,0.179773390293121,0.345548689365387,0.654451310634613,1.0,6.23188924789429,-0.227809071540833,123.403327941895,233.719512939453
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.630230665206909,-0.0987908244132996,0.439604610204697,-157.620483398438,146.565139770508,57.5984573364258,0.0615954324603081,-12.1171960830688,-32.9370765686035,20.5360507965088,123.281898498535,-52.5510139465332,304.185607910156,-10.9812936782837,53.4731292724609,210.12028503418,53.5585594177246,17.6779651641846,48.8651351928711,5.88603496551514,0.392114788293839,6.84676456451416,0.0,0.369769304990768,11.2898206710815,0.238836407661438,0.518172025680542,0.481827944517136,2.0,5.50017595291138,-0.472763806581497,172.759689331055,160.642486572266
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.817704081535339,-0.0453525632619858,0.594677805900574,-47.9354400634766,210.231246948242,23.205322265625,0.0297798942774534,222.240203857422,-16.0330963134766,10.5278253555298,64.4454803466797,-16.9461975097656,258.166687011719,-5.66803979873657,26.560920715332,289.075775146484,101.771957397461,20.1655158996582,74.3212127685547,15.9924840927124,0.432473361492157,3.72181010246277,2.0,0.182295903563499,3.02982211112976,0.353728055953979,0.185676321387291,0.814323663711548,0.0,2.65870046615601,-0.135594233870506,65.6405258178711,287.880737304688
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%2C1-3H3,0.889978766441345,-0.0422916412353516,0.800747394561768,-202.369476318359,442.526794433594,95.8392105102539,0.0352512784302235,205.802215576172,-23.3721466064453,19.4813442230225,60.802375793457,-111.837913513184,644.896301269531,-12.9164342880249,42.8534889221191,491.839813232422,209.574188232422,43.5262756347656,244.558990478516,22.5517253875732,0.265791296958923,10.7662124633789,1.0,0.110021233558655,3.61818957328796,0.128366842865944,0.31380158662796,0.68619841337204,0.0,2.05077791213989,-0.366185337305069,173.419998168945,379.222198486328
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.836934804916382,-0.047917366027832,0.667738914489746,-76.0674591064453,252.119277954102,33.042781829834,0.0298436339944601,202.543746948242,-18.0922374725342,11.2681093215942,61.5688018798828,-28.7209129333496,328.186737060547,-6.83111572265625,29.3603477478027,316.002838134766,109.517555236816,26.7791023254395,95.1930847167969,18.178897857666,0.35540983080864,4.25451850891113,2.0,0.163065224885941,4.66608905792236,0.3285813331604,0.231781020760536,0.768218994140625,0.0,1.47768187522888,-0.201464965939522,87.5139389038086,290.057678222656
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.0,-0.0843264386057854,0.129197433590889,-54.6762466430664,41.8850288391113,59.5121383666992,0.0443972088396549,-42.9451141357422,-27.3381233215332,14.3933076858521,0.0,-17.7257099151611,96.561279296875,-8.86285495758057,41.7314300537109,324.193969726562,45.5895919799805,7.45358610153198,13.5788745880127,3.0264139175415,0.5,4.66622352600098,0.0,0.0,40.5810012817383,0.500762104988098,0.566233694553375,0.433766335248947,0.0,26.362642288208,-0.168652877211571,183.569549560547,140.624435424805
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.72358500957489,-0.0553667657077312,0.640582799911499,-74.5402984619141,241.876388549805,33.5867614746094,0.0592471621930599,199.686386108398,-20.9058265686035,22.3710193634033,104.370994567871,-28.1455230712891,316.416687011719,-7.89378929138184,43.2768440246582,273.217010498047,108.985946655273,23.316722869873,91.3296279907227,13.3452768325806,0.472192406654358,8.44702816009521,2.0,0.276415020227432,14.8863859176636,0.250268638134003,0.235576376318932,0.764423608779907,1.0,11.4936809539795,-0.197411715984344,88.9508209228516,288.63720703125
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.87248682975769,-0.088728591799736,0.262510895729065,-144.065170288086,96.738410949707,81.245491027832,0.0384701415896416,-72.4261627197266,-32.6975479125977,14.1767072677612,46.9901275634766,-53.0897445678711,240.803588867188,-12.0494384765625,46.8742561340332,321.521850585938,54.5555839538574,20.1491718292236,35.6492614746094,6.17082786560059,0.454972088336945,5.2242865562439,1.0,0.127513155341148,21.3791961669922,0.232139989733696,0.598268389701843,0.401731610298157,0.0,10.3447933197021,-0.390937566757202,220.46907043457,148.042907714844
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.818445563316345,-0.047457616776228,0.642531037330627,-62.761116027832,242.423706054688,29.2745113372803,0.0407577492296696,222.113876342773,-17.9055194854736,15.3776912689209,68.4995727539062,-23.6794509887695,305.184814453125,-6.75566148757935,33.2832107543945,308.795349121094,113.076950073242,22.4638957977295,91.4652404785156,18.3781051635742,0.487601637840271,5.80192518234253,2.0,0.181554451584816,19.2603549957275,0.259353280067444,0.205649524927139,0.794350445270538,1.0,7.06277132034302,-0.166344970464706,77.5905227661133,299.704406738281
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0278393253684044,0.344816744327545,-42.1560478210449,134.680938720703,36.3682479858398,0.0232235174626112,204.363479614258,-10.8736791610718,9.07080459594727,0.0,-16.4656047821045,176.836990356445,-4.24711751937866,19.9444828033447,390.587005615234,116.189971923828,25.6951026916504,52.6046295166016,19.8648986816406,0.355240732431412,3.54293847084045,0.0,0.0,13.2494096755981,0.0853804126381874,0.238389298319817,0.761610686779022,0.0,2.01156091690063,-0.107929974794388,93.1117630004883,297.475250244141
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.859747171401978,-0.0456751547753811,1.1247330904007,-127.442115783691,512.259155273438,41.3253211975098,0.0409817174077034,273.979034423828,-20.8027267456055,18.6651020050049,63.8780937194824,-58.0434494018555,639.701293945312,-9.47459125518799,39.4678268432617,391.571411132812,166.108932495117,31.9031028747559,233.308181762695,22.0108985900879,0.246498793363571,8.50101184844971,1.0,0.140252858400345,2.35872197151184,0.115472048521042,0.199221298098564,0.800778687000275,0.0,0.174309119582176,-0.279816120862961,90.7352447509766,364.714263916016
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.882729947566986,-0.0425538644194603,0.335354089736938,-42.7501983642578,111.57315826416,30.6632843017578,0.0192407369613647,148.374008178711,-14.1577787399292,6.40144157409668,39.0160446166992,-14.2230987548828,154.323364257812,-4.71032857894897,20.5592193603516,293.686492919922,80.0276870727539,19.3635158538818,37.1206741333008,14.0764837265015,0.644374489784241,2.12977576255798,1.0,0.117270052433014,25.1409454345703,0.290758311748505,0.277017027139664,0.722983002662659,0.0,0.438909947872162,-0.128493756055832,92.1642684936523,240.538269042969
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.856949269771576,-0.0701935291290283,0.231755718588829,-109.335075378418,76.0220260620117,63.4699668884277,0.028605617582798,-58.9541130065918,-23.0253410339355,9.38340187072754,46.924430847168,-35.8648071289062,185.35710144043,-7.55292320251465,32.4087448120117,281.102111816406,44.1314506530762,16.4881725311279,24.9372425079346,6.83182811737061,0.365022003650665,3.07800507545471,0.0,0.143050715327263,17.1284503936768,0.224032253026962,0.589861810207367,0.410138189792633,0.0,1.55001270771027,-0.333311647176743,193.490325927734,134.536224365234
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.00307575077749789,0.331093162298203,-5.22657775878906,104.289474487305,4.7350025177002,0.0233612153679132,284.92041015625,-0.96881628036499,7.35843944549561,0.0,-1.64629518985748,109.516052246094,-0.305162906646729,8.32725620269775,314.985321044922,94.4807434082031,19.8951015472412,32.8496513366699,15.3048982620239,0.187427252531052,2.31780028343201,0.0,0.0,1.26728188991547,0.0759071484208107,0.0477243065834045,0.952275693416595,0.0,1.17545509338379,-0.0165930837392807,15.0324554443359,299.952850341797
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.92110002040863,-0.0259991176426411,0.733836710453033,-64.7466812133789,424.863708496094,44.3268928527832,0.023477939888835,425.836822509766,-15.0525054931641,13.5928392410278,45.6800994873047,-37.4858818054199,489.610382080078,-8.71483135223389,28.6453456878662,533.282104492188,290.870300292969,41.0186195373535,245.980010986328,29.3813819885254,0.35413259267807,7.86974000930786,1.0,0.078899972140789,16.1768112182617,0.153220057487488,0.132241234183311,0.867758750915527,0.0,0.43367075920105,-0.111832320690155,76.5626754760742,502.399505615234
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.926172316074371,-0.0360544472932816,0.388933509588242,-54.759449005127,115.128059387207,28.2429008483887,0.0530203767120838,105.185432434082,-10.6724643707275,15.6945419311523,21.8537044525146,-16.2093238830566,169.887512207031,-3.15915203094482,26.3670063018799,274.155914306641,59.3787994384766,16.3275508880615,34.0790138244629,6.9924488067627,0.526972889900208,4.64573574066162,1.0,0.0738276764750481,11.5163097381592,0.216230019927025,0.322327673435211,0.677672326564789,1.0,6.46722555160522,-0.184992119669914,95.4121017456055,200.597534179688
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.879559099674225,-0.0389433614909649,0.498251914978027,-36.3242797851562,169.888046264648,20.4790649414062,0.0218785889446735,220.845184326172,-13.2784471511841,7.4599027633667,41.0665245056152,-12.3854236602783,206.212326049805,-4.52752828598022,20.7383499145508,299.901672363281,95.7802429199219,29.0706882476807,57.9264221191406,18.449312210083,0.493609577417374,2.54358959197998,1.0,0.120440922677517,20.2708282470703,0.230346888303757,0.176149889826775,0.823850095272064,0.0,0.0,-0.106532745063305,60.0615081787109,280.906677246094
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.863217175006866,-0.0606165342032909,0.515518963336945,-201.202606201172,254.965774536133,107.890419006348,0.0402574241161346,58.2903861999512,-29.9797706604004,19.9105472564697,67.6501388549805,-99.5109405517578,456.168365478516,-14.8274183273315,49.8903198242188,426.930633544922,136.7197265625,31.406343460083,126.101165771484,12.3136558532715,0.311814188957214,9.84737396240234,2.0,0.136782795190811,12.6452827453613,0.210690677165985,0.441070914268494,0.558929085731506,0.0,4.63153028488159,-0.406814455986023,218.14518737793,276.435577392578
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.763374149799347,-0.0632882341742516,1.00961458683014,-242.916564941406,513.971801757812,83.1749801635742,0.0374115481972694,182.309661865234,-32.2186012268066,19.0453681945801,120.46085357666,-123.663299560547,756.888366699219,-16.4017581939697,51.2639694213867,388.616424560547,175.984680175781,29.5943088531494,261.6513671875,22.6656913757324,0.217999920248985,9.69556331634521,4.0,0.236625880002975,7.17069053649902,0.204176470637321,0.320941060781479,0.679058909416199,1.0,1.5410578250885,-0.477170348167419,163.383804321289,345.693450927734
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,1.0,-0.0874142423272133,0.17781488597393,-177.976211547852,64.1944885253906,95.7854690551758,0.0176502279937267,-169.621368408203,-31.5581703186035,6.37206125259399,0.0,-64.2527313232422,242.170700073242,-11.393087387085,37.9302291870117,361.018646240234,34.5489921569824,23.7071723937988,23.175407409668,6.05282783508301,0.208334013819695,2.30043268203735,0.0,0.0,11.7775201797485,0.28050097823143,0.734920501708984,0.265079498291016,0.0,0.0,-0.492983460426331,265.320007324219,95.6986389160156