Merged selected electronic,cpsa,constitutional,topological feature

datasets to *_all_pc for FHM and LOAEL

2 files changed, 1008 insertions, 0 deletions

diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv
new file mode 100644
index 0000000..64a5527
--- /dev/null
+++ b/cv/data/csv/FHM_all_pc.csv
@@ -0,0 +1,568 @@
+SMILES,fragC,nAtomLC,nB,ALogP,PPSA-1,nRotB,khs.dsCH,TopoPSA,WPSA-1,WNSA-1,MLogP,ATSc1,apol,XLogP,ATSc2,ATSm1,bpol,FPSA-3,RNCG,ATSm2,ATSc3,ATSp5,C2SP3,RNCS,nHBAcc,AMR,ATSc4,RPCG,THSA,nAtom,ALogp2,PNSA-1,RPCS,nAtomP
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,404.070007324219,4.0,17.0,-0.0241999998688698,277.026947021484,5.0,0.0,98.4199981689453,137.075897216797,107.76171875,1.78999996185303,0.624876856803894,29.5131378173828,1.79900002479553,-0.330592721700668,22.0068016052246,16.8428630828857,0.0355176627635956,0.208062425255775,20.2656688690186,0.211008235812187,967.086853027344,4.0,3.68558740615845,4.0,26.8626003265381,-0.146659672260284,0.194940939545631,383.036682128906,26.0,0.000585640023928136,217.783737182617,0.324923366308212,15.0
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,779.02001953125,7.0,14.0,0.712599992752075,355.410339355469,4.0,0.0,20.3099994659424,168.261749267578,55.8737640380859,2.55999994277954,0.191888898611069,34.357479095459,3.76699995994568,-0.121978618204594,15.1344566345215,21.522518157959,0.0277400631457567,0.296509265899658,14.8306474685669,0.0604772008955479,832.702331542969,4.0,9.94732284545898,2.0,32.9245986938477,-0.0300540383905172,0.252203226089478,439.315338134766,31.0,0.507798731327057,118.019180297852,0.142766132950783,9.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,88.0299987792969,0.0,8.0,0.284000009298325,190.166198730469,0.0,0.0,33.1199989318848,66.2682189941406,55.1667976379395,1.67999994754791,0.187081158161163,15.5491724014282,1.03299999237061,-0.0982278883457184,16.8472099304199,6.11282777786255,0.0614781901240349,0.462030112743378,10.6161994934082,0.0126126389950514,75.506477355957,3.0,17.3160514831543,1.0,8.18019962310791,0.0218612607568502,0.294157326221466,251.881210327148,12.0,0.080655999481678,158.30908203125,11.2121858596802,7.0
+InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2,,2.0,10.0,1.51180005073547,175.572418212891,2.0,,,65.1539001464844,72.5569686889648,2.11999988555908,,23.7743434906006,3.7039999961853,,,9.58565616607666,0.0280855838209391,0.272316128015518,,,,,19.3184757232666,0.0,20.6555995941162,,0.119826190173626,371.094146728516,18.0,2.28553915023804,195.521728515625,0.406984210014343,6.0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,351.010009765625,4.0,10.0,0.298700004816055,275.128814697266,3.0,1.0,12.0299997329712,115.257415771484,60.2379417419434,2.33999991416931,0.0652717351913452,24.2747230529785,2.98200011253357,-0.0385538749396801,10.3599882125854,12.6852769851685,0.039291687309742,0.3874451816082,10.3323707580566,0.00263515952974558,289.747436523438,6.0,3.00114631652832,1.0,18.1594009399414,0.00362430140376091,0.174585074186325,411.175659179688,21.0,0.0892216935753822,143.792861938477,2.44862174987793,7.0
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,200.009994506836,0.0,8.0,0.181700006127357,196.456939697266,0.0,0.0,20.2299995422363,57.6578598022461,28.4776554107666,2.11999988555908,0.0754449218511581,18.4563446044922,2.36700010299683,-0.0237379856407642,8.77446937561035,8.74565601348877,0.0444167479872704,0.574418127536774,8.33209228515625,-0.0129380654543638,75.1603927612305,5.0,19.6796073913574,0.0,8.06669998168945,-0.00100556667894125,0.347115725278854,237.681579589844,16.0,0.033014889806509,97.0315856933594,7.47925901412964,7.0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,914.010009765625,11.0,10.0,-2.7014000415802,471.226989746094,8.0,0.0,20.2299995422363,265.861602783203,52.4488830566406,2.45000004768372,0.0834003686904907,33.0714454650879,4.2649998664856,-0.0336307436227798,11.7744693756104,24.0505542755127,0.0328545272350311,0.457969725131989,10.3320922851562,-0.00744553282856941,308.383331298828,8.0,14.3597459793091,1.0,36.4682998657227,-0.000603174732532352,0.242723405361176,505.292938232422,33.0,7.29756212234497,92.963134765625,6.6850757598877,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,179.050003051758,2.0,11.0,-1.25680005550385,157.854202270508,1.0,0.0,92.0699996948242,52.3871154785156,57.7507629394531,1.57000005245209,0.187772318720818,19.1667575836182,1.54799997806549,0.00578310946002603,14.0433835983276,7.15524196624756,0.0466584675014019,0.360040187835693,12.7713947296143,-0.0449167415499687,293.870300292969,6.0,12.017144203186,1.0,9.67249965667725,-0.0886714607477188,0.219104617834091,269.727172851562,17.0,1.57954621315002,174.016067504883,1.91458201408386,11.0
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,271.019989013672,2.0,10.0,-1.00380003452301,215.898559570312,1.0,0.0,43.0900001525879,71.9436416625977,39.0978660583496,2.11999988555908,0.147710368037224,21.9831371307373,1.26800000667572,-0.0307433605194092,11.1344566345215,10.1368627548218,0.0426228456199169,0.384555906057358,10.4982776641846,-0.0294805485755205,284.541778564453,5.0,7.66777372360229,2.0,14.9925003051758,8.49978096084669e-05,0.202815592288971,272.223083496094,19.0,1.00761449337006,117.330352783203,1.37770783901215,9.0
+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%2C1-4H3,1027.08996582031,19.0,18.0,1.96410000324249,487.378601074219,11.0,0.0,138.259994506836,310.921203613281,96.053810119629,1.57000005245209,0.866661727428436,44.5110664367676,2.00699996948242,-0.566419005393982,41.552734375,36.6909332275391,0.0306739639490843,0.166259571909904,38.9669189453125,0.359758257865906,1433.15270996094,2.0,0.677088379859924,6.0,77.2726974487305,-0.214574784040451,0.140999615192413,553.075439453125,38.0,3.85768890380859,150.567321777344,0.0,4.0
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,8.05000019073486,0.0,8.0,1.99380004405975,102.890953063965,0.0,0.0,25.7800006866455,33.822265625,74.2342681884766,1.24000000953674,0.226065590977669,19.9639644622803,2.49499988555908,-0.172798112034798,138.494247436523,10.6560354232788,0.030651917681098,0.304477363824844,25.622766494751,0.0812896341085434,105.904350280762,0.0,2.08048272132874,2.0,26.6382007598877,-0.0416566878557205,0.168964266777039,317.321441650391,8.0,3.97523832321167,225.828582763672,0.0,0.0
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,1140.01000976562,13.0,12.0,-2.47180008888245,459.201629638672,9.0,0.0,17.0699996948242,237.220855712891,29.6486263275146,2.67000007629395,0.121041655540466,37.9250335693359,4.98999977111816,-0.0234891343861818,13.7744693756104,27.1949672698975,0.0244749262928963,0.377928704023361,12.3320922851562,-0.0351925380527973,422.221496582031,9.0,13.4537258148193,1.0,44.511100769043,-0.00172985868994147,0.163515761494637,480.995544433594,37.0,6.10979509353638,57.3924980163574,0.673647880554199,1.0
+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%29,2104.07006835938,5.0,24.0,-2.03099989891052,,4.0,0.0,135.020004272461,,,2.67000007629395,0.323518097400665,58.658203125,5.40000009536743,-0.224597156047821,34.9456062316895,35.765796661377,,,34.5579681396484,0.0631789118051529,662.45751953125,14.0,,6.0,49.9654006958008,-0.000317534140776843,,,53.0,4.12496089935303,,,6.0
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,176.009994506836,5.0,4.0,-0.973399996757507,319.420318603516,2.0,0.0,20.2299995422363,130.103591918945,35.7991256713867,1.78999996185303,0.0834003686904907,14.5099296569824,0.851000010967255,-0.0336307398974895,5.77446889877319,10.9320697784424,0.046157244592905,0.726159512996674,4.33209180831909,-0.00744548672810197,18.4910640716553,2.0,37.7206840515137,1.0,18.9986991882324,-0.000602977932430804,0.384863525629044,309.573486328125,15.0,0.947507560253143,87.8912582397461,17.6239166259766,0.0
+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%2Fs1,2716.01000976562,7.0,22.0,2.50430011749268,507.413421630859,4.0,1.0,20.2299995422363,317.695007324219,74.3147583007812,3.54999995231628,0.0759923309087753,58.6729621887207,7.24399995803833,-0.0219053737819195,21.7744693756104,37.1690368652344,0.0328346267342567,0.293146342039108,22.3320922851562,-0.0146848103031516,2788.46508789062,7.0,5.99420499801636,1.0,89.8442993164062,0.00042645403300412,0.160423412919044,585.815551757812,55.0,6.27151870727539,118.693412780762,3.18335843086243,2.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,535.02001953125,10.0,9.0,-1.17030000686646,346.037109375,6.0,0.0,26.2999992370605,154.970413208008,45.5932426452637,2.11999988555908,0.270854264497757,26.3526878356934,2.72900009155273,-0.165358111262321,11.5489377975464,20.3653125762939,0.0262614116072655,0.377485722303391,9.99627590179443,0.0505840219557285,217.366500854492,4.0,5.20317649841309,2.0,33.9734001159668,-0.0157026406377554,0.308752775192261,375.441589355469,26.0,1.36960208415985,101.806228637695,2.26239705085754,3.0
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,124.01000213623,5.0,4.0,-0.394300013780594,271.559844970703,2.0,1.0,17.0699996948242,97.775047302246,31.8607425689697,1.78999996185303,0.132066667079926,13.1763439178467,1.15600001811981,-0.0442660227417946,5.77446889877319,9.70365619659424,0.040859293192625,0.72569751739502,4.33209180831909,-0.0192874670028687,16.088550567627,2.0,38.564697265625,1.0,19.6534004211426,-0.0023360603954643,0.286775320768356,306.908142089844,13.0,0.155472487211227,88.4898452758789,17.6946830749512,1.0
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,157.039993286133,3.0,12.0,0.905700027942657,174.979156494141,2.0,1.0,17.0699996948242,68.6499710083008,85.2746429443359,1.89999997615814,0.384888261556625,19.8869647979736,3.7720000743866,-0.206662490963936,17.2806015014648,10.0330352783203,0.0517424531280994,0.298063278198242,14.077446937561,0.0408621728420258,327.374328613281,4.0,13.9635887145996,1.0,12.7285003662109,0.0276095736771822,0.417248457670212,332.307556152344,17.0,0.820292472839355,217.353118896484,5.49807643890381,8.0
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,366.029998779297,0.0,16.0,0.805299997329712,235.94303894043,2.0,0.0,9.22999954223633,108.582206726074,103.206611633301,2.45000004768372,0.330832868814468,28.3703441619873,4.60200023651123,-0.114605247974396,18.7785568237305,13.0676555633545,0.0387931913137436,0.332711577415466,17.8277549743652,-0.0264944415539503,596.886108398438,12.0,5.10715866088867,0.0,3.36409997940063,-0.0290279928594828,0.132301107048988,348.088928222656,23.0,0.648508071899414,224.262161254883,1.01520872116089,13.0
+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%29,689.070007324219,5.0,16.0,-0.927500009536743,,3.0,0.0,115.069999694824,,,1.78999996185303,0.50348836183548,35.6118965148926,,-0.267260909080505,27.36008644104,25.0881042480469,,,26.501443862915,0.0627587363123894,453.390502929688,5.0,,6.0,37.1203994750977,-0.0235917773097754,,,32.0,0.860256254673004,,,10.0
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,444.0,0.0,14.0,0.124799996614456,250.598556518555,0.0,0.0,0.0,92.2666473388672,43.2935981750488,2.77999997138977,0.0,27.7879295349121,6.24399995803833,0.0,12.0,10.9320697784424,0.0345672890543938,0.122065909206867,14.0,0.0,738.217590332031,8.0,1.60462176799774,0.0,9.7307996749878,0.0,0.124977208673954,368.18505859375,22.0,0.0155750401318073,117.58650970459,2.87810659408569,10.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,184.009994506836,0.0,10.0,-0.154100000858307,218.285842895508,0.0,0.0,13.1400003433228,71.8294830322266,36.4520378112793,2.23000001907349,0.163348972797394,20.216344833374,2.64599990844727,-0.0787805616855621,9.77446937561035,10.6616563796997,0.036895327270031,0.604933142662048,10.6641836166382,-0.00726826256141067,157.593872070312,6.0,14.3335371017456,0.0,1.61909997463226,0.00396911660209298,0.138233885169029,305.367156982422,15.0,0.0237468108534813,110.775733947754,0.908579349517822,7.0
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,657.010009765625,9.0,8.0,-2.41499996185303,360.722106933594,6.0,0.0,26.0200004577637,143.89860534668,15.2370939254761,2.23000001907349,0.0296331718564034,27.8490676879883,3.05999994277954,-0.0120891109108925,9.35998821258545,20.110933303833,0.0342067256569862,0.464744687080383,8.16618537902832,-0.00252518872730434,210.947860717773,6.0,10.6628437042236,1.0,32.3026008605957,-0.000196016044355929,0.166492521762848,375.974700927734,28.0,5.83222484588623,38.1960411071777,2.82129716873169,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,157.050003051758,2.0,12.0,-0.699299991130829,160.77702331543,2.0,1.0,83.120002746582,61.5043525695801,84.8358764648438,1.67999994754791,0.280311107635498,19.9619655609131,1.37100005149841,-0.0377081260085106,15.4578638076782,7.68003511428833,0.048646055161953,0.364716380834579,13.9373016357422,0.0139756668359041,384.719879150391,5.0,12.7237176895142,1.0,11.7442998886108,-0.0460823364555836,0.2204759567976,277.478942871094,17.0,0.489020496606827,221.767395019531,5.3699951171875,12.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,154.009994506836,0.0,7.0,-0.749899983406067,201.072494506836,0.0,0.0,26.0200004577637,59.4881210327148,28.0415210723877,2.00999999046326,0.0269772820174694,16.3275508880615,1.97699999809265,-0.00865923427045345,7.35998821258545,6.9924488067627,0.0533444955945015,0.526972889900208,7.16618537902832,-0.00447217142209411,34.5240516662598,6.0,10.305700302124,1.0,4.22209978103638,-0.000343292398611084,0.216230019927025,276.297668457031,14.0,0.562350034713745,94.7815856933594,6.52462720870972,7.0
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,282.0,0.0,8.0,0.429199993610382,246.926300048828,0.0,2.0,0.0,78.4993286132812,22.5648365020752,2.23000001907349,0.00297404243610799,18.9879302978516,2.99699997901917,0.00018538095173426,7.0,10.9320697784424,0.0278445929288864,0.243879184126854,8.0,-0.00139288359787315,0.0,3.0,2.39293766021729,0.0,29.6931991577148,-0.000279518630122766,0.164927110075951,317.905914306641,17.0,0.184212639927864,70.979606628418,4.84524154663086,2.0
+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,520.030029296875,0.0,13.0,-0.642799973487854,,2.0,0.0,24.3899993896484,,,2.23000001907349,0.149913445115089,30.6483097076416,3.64199995994568,-0.0812104940414429,21.4327297210693,16.6116905212402,,,13.664740562439,-0.00811877008527517,502.116668701172,6.0,,2.0,22.4853992462158,0.0126525918021798,,,26.0,0.413191825151443,,,6.0
+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%29,779.049987792969,4.0,14.0,-0.300300002098083,280.049560546875,2.0,0.0,52.5699996948242,116.25756072998,56.0771102905273,1.89999997615814,0.38096958398819,34.0294799804688,1.00399994850159,-0.254723221063614,59.5270042419434,23.4725189208984,0.0305624417960644,0.251945078372955,21.1477851867676,0.146929457783699,1074.53637695312,4.0,4.85037422180176,4.0,56.019401550293,-0.106204174458981,0.157146871089935,349.565032958984,31.0,0.0901800915598869,135.082565307617,0.296523451805115,3.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,394.010009765625,0.0,10.0,1.46570003032684,257.823272705078,0.0,0.0,20.2299995422363,91.0530624389648,33.6694564819336,2.33999991416931,0.0750824213027954,24.6435165405273,2.59100008010864,-0.0243325233459473,10.7744693756104,13.118483543396,0.0328042283654213,0.535645842552185,10.3320922851562,-0.0111731989309192,262.988006591797,3.0,15.4223852157593,0.0,19.0708999633789,-0.00199913000687957,0.324218541383743,310.630828857422,22.0,2.14827656745911,95.3374786376953,4.45404672622681,7.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,233.009994506836,0.0,8.0,-0.107900001108646,240.599533081055,0.0,0.0,26.0200004577637,81.4841384887695,33.2140731811523,2.11999988555908,0.0269772820174694,19.4211368560791,2.29999995231628,-0.0086592398583889,8.35998821258545,9.17886257171631,0.0426071174442768,0.507396936416626,8.16618537902832,-0.00447222637012601,85.6713714599609,5.0,10.0125293731689,1.0,9.72420024871826,-0.000343370105838403,0.208197668194771,318.938110351562,17.0,0.0116424104198813,98.0717163085938,4.95579671859741,7.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,3.0,13.0,-0.55349999666214,158.597152709961,2.0,0.0,111.870002746582,64.0140762329102,98.9006042480469,1.35000002384186,0.227711036801338,19.4371719360352,2.46499991416931,0.0267421994358301,17.592321395874,6.88482809066772,0.041204322129488,0.38908514380455,15.8783264160156,-0.0448130033910275,394.561065673828,6.0,11.8563528060913,0.0,8.33619976043701,-0.0838271901011467,0.236822351813316,334.772766113281,17.0,0.306362241506577,245.029769897461,9.08965682983398,13.0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,652.010009765625,5.0,12.0,0.760800004005432,296.639465332031,2.0,0.0,20.2299995422363,322.943634033203,116.566329956055,2.55999994277954,0.0754449218511581,30.8306884765625,4.61899995803833,-0.0237379856407642,12.7744693756104,17.4913120269775,0.0397960878908634,0.197471350431442,12.3320922851562,-0.0129380654543638,539.443115234375,6.0,4.4708890914917,0.0,26.5398006439209,-0.00100556970573962,0.13281612098217,550.073669433594,28.0,0.578816652297974,102.417526245117,0.551349222660065,7.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,19.0400009155273,6.0,5.0,2.39919996261597,36.6341133117676,1.0,0.0,0.0,10.1625137329102,66.7914505004883,1.24000000953674,0.20918470621109,13.5735864639282,2.57599997520447,-0.0697282329201698,36.8510131835938,3.86641407012939,0.0108332904055715,0.25,12.8069496154785,-0.104592353105545,0.0,0.0,14.4848365783691,0.0,30.7637996673584,0.0697282329201698,0.354643374681473,277.40576171875,8.0,5.75616073608398,240.771667480469,0.0,0.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,,3.0,2.0,-0.107600003480911,215.817398071289,0.0,,,64.6165161132812,25.026029586792,1.57000005245209,,8.32275772094727,-0.0759999975562096,,,6.559241771698,0.041725505143404,0.904455125331879,,,,,32.2230758666992,1.0,12.555100440979,,0.478992462158203,235.969177246094,9.0,0.0115777598693967,83.5862503051758,13.3195419311523,0.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,106.040000915527,0.0,10.0,1.48300004005432,145.164459228516,0.0,0.0,26.0200004577637,56.0158233642578,92.8862838745117,1.67999994754791,0.173531606793404,20.8671722412109,2.05399990081787,-0.0163367930799723,33.4982490539551,4.97282791137695,0.0349247790873051,0.398700773715973,16.0213966369629,-0.0884149819612503,324.748901367188,6.0,14.4083023071289,1.0,21.0688991546631,-0.00515924394130707,0.164421781897545,349.740234375,14.0,2.19928908348083,240.713897705078,4.97952747344971,7.0
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,328.019989013672,0.0,14.0,0.279900014400482,214.885070800781,0.0,1.0,34.1399993896484,77.5330276489258,52.6519889831543,2.45000004768372,0.242767244577408,26.2983436584473,2.14100003242493,-0.0599709786474705,14.5489377975464,10.6616563796997,0.0331527143716812,0.342278242111206,14.6641836166382,-0.00867341179400682,759.052734375,4.0,14.1049156188965,2.0,25.2175006866455,-0.0266432091593742,0.224318832159042,286.367858886719,21.0,0.0783440098166466,145.926544189453,1.43912303447723,12.0
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,124.059997558594,3.0,12.0,-0.0931999981403351,153.302124023438,2.0,0.0,91.6399993896484,59.7743797302246,92.257194519043,1.46000003814697,0.131192788481712,18.6351718902588,2.5699999332428,0.017369456589222,15.8178520202637,6.88482809066772,0.0263845212757587,0.203294321894646,14.5462341308594,-0.0254394002258778,282.708404541016,6.0,9.14176559448242,0.0,5.77159976959229,7.89133046055213e-05,0.203030183911324,389.912261962891,16.0,0.00868623983114958,236.610137939453,1.40470564365387,12.0
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,660.070007324219,16.0,15.0,1.8286999464035,336.691223144531,9.0,0.0,82.1399993896484,175.835266113281,96.904441833496,1.67999994754791,0.890281796455383,31.7538948059082,1.37399995326996,-0.734475255012512,21.0068016052246,27.0001049041748,0.0238357093185186,0.167289659380913,18.4873828887939,0.798027396202087,803.0888671875,0.0,1.51025760173798,7.0,51.3498992919922,-1.23931050300598,0.197788462042809,398.959564208984,31.0,3.3441436290741,185.553649902344,0.111963249742985,10.0
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,652.02001953125,0.0,13.0,1.66620004177094,246.075256347656,0.0,0.0,17.0699996948242,90.3721313476562,44.5033950805664,2.33999991416931,0.156807482242584,31.4538955688477,2.53099989891052,-0.028880937024951,56.0325584411621,18.6461048126221,0.0182122252881527,0.416658699512482,18.9847679138184,-0.0642595514655113,387.035797119141,3.0,14.6070051193237,1.0,51.1352005004883,0.0177376549690962,0.223426312208176,332.196563720703,27.0,2.77622246742249,121.178779602051,0.0,1.0
+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%2C5H2,512.039978027344,0.0,18.0,1.02419996261597,211.035598754883,2.0,0.0,40.4599990844727,100.865699768066,127.576095581055,2.45000004768372,0.231458872556686,35.5119285583496,3.3840000629425,-0.0681570693850517,33.9744453430176,11.7720699310303,0.03689269348979,0.301302284002304,22.5676593780518,-0.00966802425682545,1218.66540527344,11.0,4.15308141708374,0.0,20.9613990783691,0.00286167883314192,0.18223349750042,401.707397460938,27.0,1.0489856004715,266.920257568359,5.44639158248901,7.0
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,751.010009765625,10.0,9.0,-2.41339993476868,398.157867431641,7.0,0.0,20.2299995422363,186.119918823242,32.3919944763184,2.33999991416931,0.0834003686904907,29.9778594970703,3.69600009918213,-0.0336307436227798,10.7744693756104,21.8641395568848,0.0356503427028656,0.488007932901382,9.33209228515625,-0.00744553282856941,251.611511230469,7.0,15.5378656387329,1.0,33.5567016601562,-0.000603174732532352,0.258643597364426,407.827911376953,30.0,5.82449960708618,69.2947158813477,7.18648862838745,0.0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,328.019989013672,9.0,8.0,1.09420001506805,298.762329101562,4.0,1.0,26.2999992370605,112.154495239258,28.7684497833252,2.00999999046326,0.272491365671158,21.92551612854,1.61099994182587,-0.18455383181572,10.5489377975464,15.9924840927124,0.0344055369496346,0.385390371084213,8.99627590179443,0.077339380979538,179.935165405273,0.0,0.779259085655212,2.0,35.3437995910645,-0.0248608682304621,0.352478742599487,329.865051269531,21.0,1.1972736120224,76.6347274780273,2.84884023666382,5.0
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,674.010009765625,0.0,12.0,0.969299972057343,281.044647216797,0.0,0.0,17.0699996948242,95.5098724365234,19.9805221557617,2.45000004768372,0.118140250444412,29.0706882476807,2.12700009346008,-0.0253007356077433,11.7744693756104,18.449312210083,0.0218209661543369,0.493609577417374,12.3320922851562,-0.0258152820169926,112.637977600098,3.0,20.0177955627441,1.0,43.7625007629395,-0.00740462262183428,0.230346888303757,299.284881591797,27.0,0.939542472362518,58.7941207885742,0.0,2.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,146.039993286133,2.0,11.0,-0.238999992609024,193.487945556641,2.0,1.0,62.8899993896484,74.4532318115234,73.6141128540039,1.78999996185303,0.196337163448334,19.1599655151367,2.33400011062622,-0.0373060740530491,13.6833953857422,7.68003511428833,0.04456527531147,0.4180548787117,12.6052093505859,-0.0308825224637985,244.188049316406,5.0,19.5730171203613,1.0,9.17969989776611,0.0028514452278614,0.210457667708397,337.975952148438,16.0,0.0571210011839867,191.307266235352,9.42490100860596,11.0
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,166.029998779297,2.0,10.0,0.807200014591217,161.453475952148,1.0,0.0,44.0800018310547,61.5456123352051,83.7656707763672,1.89999997615814,0.120949521660805,21.2727584838867,2.87299990653992,-0.0525766164064407,54.3925476074219,7.84924221038818,0.049938015639782,0.381090223789215,16.1509532928467,0.00954244844615459,346.881408691406,5.0,13.8267431259155,2.0,17.0755004882812,0.00168076355475932,0.24265168607235,288.06640625,16.0,0.651571810245514,219.743682861328,4.52518367767334,9.0
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,176.020004272461,5.0,4.0,-1.48730003833771,266.501342773438,1.0,0.0,52.0400009155273,92.3708419799805,27.7645587921143,1.57000005245209,0.0633089244365692,14.1479301452637,-0.882000029087067,-0.0145403733476996,5.71997594833374,9.61207008361816,0.0484723784029484,0.466913968324661,4.33237028121948,-0.031295120716095,0.0,1.0,17.533483505249,2.0,22.4529991149902,0.01418103184551,0.168452322483063,290.528106689453,15.0,2.21206140518188,80.1042022705078,3.11908912658691,0.0
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,366.029998779297,1.0,16.0,0.625,240.421432495117,2.0,0.0,29.9599990844727,110.283584594727,100.13077545166,2.45000004768372,0.212598398327827,31.406343460083,3.44899988174438,-0.062133327126503,59.3925476074219,12.3136558532715,0.0389411970973015,0.311814188957214,22.317138671875,-0.0262053851038218,922.181335449219,7.0,10.887020111084,2.0,13.9450998306274,-0.0441471897065639,0.210690677165985,395.637847900391,23.0,0.390625,218.288024902344,4.43275213241577,14.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,113.019996643066,0.0,8.0,0.284000009298325,154.28450012207,0.0,0.0,20.2299995422363,51.0637474060059,58.4782829284668,1.89999997615814,0.126828342676163,16.8759651184082,1.92900002002716,-0.0265416540205479,16.4872226715088,5.88603496551514,0.0490374006330967,0.534971296787262,10.2838296890259,-0.0606669150292873,74.1790618896484,6.0,15.8600254058838,0.0,8.18019962310791,0.0247080679982901,0.325246334075928,263.230682373047,13.0,0.080655999481678,176.68684387207,12.389988899231,7.0
+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%2C1-2H3,1384.0400390625,7.0,20.0,-1.20840001106262,495.029876708984,10.0,0.0,52.5999984741211,342.458892822266,136.120544433594,2.77999997138977,0.536539912223816,46.0374450683594,5.03399991989136,-0.324921071529388,23.0978755950928,29.7985534667969,0.030120175331831,0.18797579407692,21.9925518035889,0.174015462398529,1276.85510253906,8.0,3.16917562484741,4.0,45.4515991210938,-0.0762209370732307,0.177267998456955,614.408935546875,42.0,1.46023058891296,196.764465332031,0.735878825187683,12.0
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,4.03999996185303,3.0,2.0,,,0.0,0.0,38.3800010681152,,,1.01999998092651,0.00289858062751591,28.233585357666,-1.67900002002716,-0.00120552268344909,7.74374914169312,0.86641401052475,,,2.71997618675232,-0.000243767673964612,0.0,0.0,,3.0,,0.0,,,6.0,,,,3.0
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,566.010009765625,5.0,11.0,0.7185999751091,302.115783691406,3.0,0.0,3.24000000953674,112.588157653809,26.2914943695068,2.45000004768372,0.0899687558412552,28.7018947601318,3.45199990272522,-0.0506680272519588,11.3599882125854,18.3781051635742,0.0332689471542835,0.423399031162262,11.498556137085,-0.00511300191283226,477.829650878906,6.0,0.523745477199554,1.0,22.878999710083,0.00875420309603214,0.0979548022150993,371.428588867188,26.0,0.516385972499847,70.5498275756836,1.05097603797913,7.0
+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%2C1-2H3,985.039978027344,16.0,15.0,-0.953999996185303,410.060028076172,10.0,2.0,52.5999984741211,218.270645141602,65.0614776611328,2.33999991416931,0.547123789787292,37.6638603210449,2.92600011825562,-0.360617637634277,19.0978755950928,27.6121406555176,0.0324518084526062,0.216476455330849,16.9925518035889,0.186753869056702,552.829406738281,4.0,0.99256557226181,4.0,55.6199989318848,-0.0341979824006557,0.198368266224861,410.846221923828,36.0,0.910116016864777,122.2294921875,1.57208037376404,8.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,88.0299987792969,0.0,8.0,0.0733999982476234,172.331481933594,0.0,0.0,33.1199989318848,56.4910926818848,50.9649238586426,1.67999994754791,0.198529660701752,15.5491724014282,0.917999982833862,-0.0806084275245667,16.8472099304199,6.11282777786255,0.0543090850114822,0.46602588891983,10.6161994934082,-0.0610317252576351,69.921630859375,3.0,13.6567735671997,1.0,8.66679954528809,0.0654327645897865,0.284510135650635,237.668655395508,12.0,0.00538755999878049,155.473373413086,10.8381767272949,7.0
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,1582.01000976562,14.0,13.0,-3.85500001907349,526.615356445312,11.0,0.0,26.0200004577637,324.265380859375,54.8872833251953,2.77999997138977,0.0296331718564034,43.3169975280762,5.90500020980835,-0.0120891109108925,14.3599882125854,31.0430030822754,0.0301253963261843,0.338333487510681,13.1661853790283,-0.00252518872730434,498.20947265625,11.0,7.94190073013306,1.0,46.8605995178223,-0.000196016044355929,0.121206320822239,592.280151367188,43.0,14.8610248565674,89.1383743286133,2.79126667976379,0.0
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,373.049987792969,3.0,13.0,-0.597899973392487,242.883407592773,3.0,0.0,81.0699996948242,94.7494812011719,57.4306640625,1.78999996185303,0.269734919071198,25.3539295196533,2.49000000953674,-0.0573972910642624,16.0433826446533,13.4440698623657,0.0357355996966362,0.34218618273735,15.1034860610962,-0.0400949828326702,511.282897949219,6.0,3.90777492523193,1.0,18.7175006866455,-0.0959697291254997,0.145012110471725,359.303009033203,23.0,0.357484400272369,147.219329833984,0.811757504940033,11.0
+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-,1344.0400390625,6.0,23.0,-0.949400007724762,483.394409179688,4.0,4.0,38.7700004577637,353.246215820312,180.766738891602,2.89000010490417,0.541386127471924,46.0950660705566,3.16700005531311,-0.390207439661026,23.6833953857422,27.5409336090088,0.0426174439489841,0.199881196022034,25.1590156555176,0.15945890545845,1232.630859375,8.0,5.00361061096191,2.0,53.6348991394043,-0.0404978170990944,0.14341676235199,603.685485839844,40.0,0.901360332965851,247.367492675781,4.05021715164185,15.0
+InChI%3D1S%2FC3H8O%2Fc1-3%282%294%2Fh3-4H%2C1-2H3,,4.0,3.0,-0.408100008964539,194.784637451172,0.0,,,46.8559875488281,11.0096569061279,1.67999994754791,,11.4163436889648,0.38400000333786,,,8.74565601348877,0.0389890000224113,0.833637833595276,,,,,26.5662460327148,1.0,17.7598991394043,,0.445614516735077,189.084808349609,12.0,0.166545614600182,45.7681541442871,8.73410415649414,0.0
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,1365.01000976562,13.0,12.0,-2.59859991073608,437.839569091797,10.0,0.0,12.0299997329712,202.551223754883,11.4615592956543,2.67000007629395,0.0639917030930519,40.2234115600586,4.80000019073486,-0.0352888740599155,13.3599882125854,30.1765880584717,0.0304228719323874,0.368350714445114,12.3323707580566,-7.01408644090407e-05,432.689544677734,8.0,0.716022372245789,1.0,47.8146018981934,0.00270004174672067,0.142149403691292,460.671295166016,40.0,6.75272178649902,24.7755813598633,2.61633729934692,0.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,124.040000915527,3.0,12.0,1.1327999830246,170.943710327148,1.0,0.0,23.7900009155273,69.1557083129883,94.5070266723633,1.89999997615814,0.349306643009186,19.5181713104248,3.46900010108948,-0.176426112651825,16.8661212921143,8.64182758331299,0.0509583167731762,0.272688388824463,13.9115409851074,0.0404129661619663,325.811096191406,4.0,17.058557510376,1.0,12.6331996917725,0.0275987070053816,0.443430304527283,329.384643554688,16.0,1.28323578834534,233.608795166016,5.59205913543701,8.0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,80.0199966430664,5.0,4.0,0.0210999995470047,227.713958740234,1.0,0.0,26.2999992370605,67.2945175170898,20.0388164520264,1.57000005245209,0.279182076454163,10.8847579956055,0.24099999666214,-0.17918872833252,6.54893827438354,9.43324184417725,0.0356814861297607,0.545291900634766,4.99627590179443,0.0687391087412834,0.0,0.0,14.7683582305908,2.0,17.4127998352051,-0.0291414204984903,0.440886080265045,221.298431396484,11.0,0.000445209996541962,67.8081741333008,2.82851576805115,3.0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,195.0,6.0,5.0,2.30780005455017,229.75959777832,1.0,0.0,0.0,77.1109390258789,35.5269966125488,2.11999988555908,0.00322314188815653,17.2279300689697,2.74000000953674,-0.000661304569803178,6.0,10.9320697784424,0.0252117197960615,0.250435680150986,5.0,-0.00161157094407827,0.0,0.0,5.55248403549194,0.0,28.8584003448486,0.000661304569803178,0.140902906656265,335.615753173828,16.0,5.32594060897827,105.856163024902,3.55968356132507,4.0
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,2.0,11.0,2.41459989547729,124.072486877441,0.0,0.0,44.0200004577637,51.8313217163086,122.68399810791,1.78999996185303,0.200350314378738,26.9223785400391,2.44899988174438,-0.0298891365528107,233.41178894043,11.1196212768555,0.0356008671224117,0.477038651704788,30.6301174163818,-0.0506889298558235,752.445556640625,5.0,11.9552564620972,1.0,36.6556015014648,0.0202287714928389,0.29011145234108,320.906005859375,14.0,5.83029317855835,293.677825927734,2.88161897659302,9.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,80.0199966430664,5.0,4.0,1.50109994411469,183.0625,1.0,0.0,0.0,60.146411895752,47.8030891418457,1.57000005245209,0.0941488593816757,13.64075756073,2.03699994087219,-0.0215894691646099,20.4255065917969,7.39924192428589,0.0254057105630636,0.449470728635788,7.90347480773926,-0.0465281717479229,0.0,1.0,31.5396366119385,0.0,25.2399997711182,0.0210432112216949,0.199925646185875,328.556701660156,11.0,2.25330114364624,145.494186401367,2.70986580848694,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,114.0,0.0,6.0,0.0,167.065704345703,0.0,0.0,0.0,43.2315902709961,23.7303104400635,2.11999988555908,0.0,14.5607576370239,4.06199979782104,0.0,6.0,6.559241771698,0.0398719720542431,0.16666667163372,6.0,0.0,0.0,6.0,2.26430296897888,0.0,0.0,0.0,0.16666667163372,258.769989013672,12.0,0.0,91.7042694091797,5.38303184509277,6.0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,412.010009765625,9.0,8.0,-0.846499979496002,301.803314208984,4.0,0.0,20.2299995422363,127.174621582031,50.3885498046875,2.23000001907349,0.094791166484356,24.2171020507812,2.35999989509583,-0.0441078767180443,9.77446937561035,15.3048982620239,0.0365059450268745,0.46796640753746,8.33209228515625,-0.00416907155886292,188.75129699707,5.0,13.073935508728,1.0,31.2717990875244,0.000961046782322228,0.260540932416916,373.689697265625,23.0,0.716562271118164,119.579139709473,5.14698314666748,2.0
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,385.010009765625,8.0,7.0,-0.000899999984540045,261.960113525391,3.0,1.0,17.0699996948242,89.8541488647461,27.7996501922607,2.11999988555908,0.130903840065002,22.4571018218994,2.52600002288818,-0.0452871806919575,8.77446937561035,16.2628974914551,0.0249474141746759,0.527802407741547,7.33209180831909,-0.0154798505827785,115.820037841797,1.0,23.5388813018799,1.0,32.9935989379883,-0.00441589532420039,0.214147835969925,298.409088134766,22.0,8.10000017281709e-07,81.0468902587891,1.3671361207962,1.0
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,373.040008544922,2.0,13.0,-0.75629997253418,271.449981689453,3.0,1.0,55.7599983215332,109.78116607666,53.7784614562988,2.00999999046326,0.569504976272583,25.7159309387207,1.02499997615814,-0.21348075568676,16.0978755950928,15.7220697402954,0.052754133939743,0.265454649925232,14.9925518035889,-0.00588900409638882,591.192504882812,5.0,10.6367044448853,1.0,23.4901008605957,-0.353058606386185,0.160900101065636,268.655822753906,23.0,0.571989715099335,132.97509765625,3.47045373916626,11.0
+InChI%3D1S%2F4C4H9.Sn%2Fc4%2A1-3-4-2%3B%2Fh4%2A1%2C3-4H2%2C2H3%3B,,4.0,12.0,-1.89359998703003,,4.0,,,,,3.10999989509583,,65.1988906860352,10.46399974823,,,71.8611068725586,,,,,,,,0.0,70.4823989868164,,,,61.0,3.58572101593018,,,0.0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,184.020004272461,0.0,9.0,0.925999999046326,208.04362487793,0.0,0.0,20.2299995422363,74.1573715209961,52.8999900817871,2.00999999046326,0.115807622671127,19.9695510864258,2.04099988937378,-0.0340365767478943,17.4872226715088,8.07244873046875,0.0395186766982079,0.560090601444244,11.2838296890259,-0.00624568201601505,164.402740478516,5.0,19.6672668457031,0.0,13.6822996139526,-0.00392936496064067,0.338468432426453,299.745513916016,16.0,0.857475996017456,148.407440185547,7.30791234970093,7.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.05000019073486,7.0,6.0,2.88779997825623,38.7774314880371,1.0,0.0,0.0,13.4338865280151,106.583801269531,1.12999999523163,0.249357908964157,15.0867929458618,3.22900009155273,-0.0902454033493996,45.5637664794922,3.19320702552795,0.0154480198398232,0.225695297122002,15.7586870193481,-0.121731474995613,0.0,0.0,15.7917985916138,0.0,36.3208999633789,0.0872979238629341,0.500237584114075,331.749176025391,8.0,8.33938884735107,307.658264160156,0.283172369003296,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,385.019989013672,0.0,9.0,0.096000000834465,261.306030273438,0.0,0.0,6.48000001907349,74.5916366577148,6.89407062530518,1.89999997615814,0.193961963057518,20.7615165710449,-0.504000008106232,-0.121226221323013,8.7199764251709,17.078483581543,0.0380223542451859,0.5,9.99711132049561,-0.096980981528759,0.0,0.0,5.90521240234375,2.0,34.0691986083984,0.121226221323013,0.0734926536679268,261.306030273438,20.0,0.0092160003259778,24.150993347168,1.55589830875397,0.0
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,466.029998779297,0.0,16.0,-1.07469999790192,265.705047607422,2.0,0.0,49.689998626709,123.996116638184,93.7831726074219,2.45000004768372,0.3113794028759,30.1939296722412,2.75799989700317,-0.109300218522549,17.3234062194824,12.8480701446533,0.0571691244840622,0.285271525382996,17.3283672332764,-0.0246657505631447,640.563598632812,12.0,10.0496463775635,0.0,6.74830007553101,-0.0260392632335424,0.172388166189194,318.607238769531,25.0,1.15498006343842,200.963241577148,6.6127462387085,15.0
+InChI%3D1S%2FC6H14N2O%2Fc9-6-5-8-3-1-7-2-4-8%2Fh7%2C9H%2C1-6H2,,3.0,9.0,-0.797900021076202,300.085845947266,2.0,,,103.38809967041,15.3117227554321,1.78999996185303,,22.897102355957,-1.24199998378754,,,17.9448986053467,0.0620574094355106,0.391884118318558,,,,,9.1292200088501,3.0,37.0358009338379,,0.208441555500031,259.713104248047,23.0,0.636644423007965,44.4425582885742,8.41535568237305,0.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,619.0,5.0,11.0,-0.750299990177155,331.476776123047,4.0,0.0,0.0,141.139923095703,40.1582946777344,2.67000007629395,0.0,30.0286884307861,6.66099977493286,0.0,11.0,17.4913120269775,0.0304385107010603,0.108760438859463,11.0,0.0,363.178253173828,9.0,0.779844164848328,0.0,19.4988994598389,0.0,0.103349797427654,425.791290283203,27.0,0.562950074672699,94.3145065307617,2.07596874237061,6.0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,199.029998779297,3.0,10.0,-0.541899979114532,193.444030761719,1.0,0.0,64.3099975585938,67.2986755371094,53.7339286804199,1.89999997615814,0.17640009522438,19.6915512084961,2.1159999370575,-0.0547796674072742,11.9089260101318,7.65244913101196,0.0681085959076881,0.304292470216751,10.8303689956665,0.00393019709736109,269.640167236328,5.0,6.63808298110962,2.0,11.0410003662109,-0.0928781479597092,0.185684844851494,212.836059570312,17.0,0.293655604124069,154.453369140625,3.2368905544281,10.0
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,195.009994506836,6.0,5.0,0.480399996042252,230.1240234375,1.0,0.0,17.0699996948242,72.4092864990234,26.5974292755127,1.89999997615814,0.120105996727943,16.2699298858643,0.731000006198883,-0.0240783374756575,6.77446889877319,11.8900699615479,0.0199834778904915,0.718521237373352,5.33209180831909,-0.0323649272322655,0.0,0.0,32.53564453125,1.0,25.8570003509521,-0.00360973225906491,0.317218124866486,269.371948242188,16.0,0.23078416287899,84.529312133789,0.418995469808578,1.0
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,721.02001953125,4.0,17.0,-0.497999995946884,327.323333740234,4.0,0.0,36.2799987792969,164.459899902344,87.984733581543,2.77999997138977,0.0855067819356918,37.6771011352539,4.96799993515015,-0.000431486434536055,22.9022216796875,19.682897567749,0.036285188049078,0.276937991380692,22.8959693908691,-0.0375295095145702,1124.48022460938,10.0,11.7514505386353,1.0,18.589599609375,-0.00435106921941042,0.0669617801904678,460.005187988281,30.0,0.248004004359245,175.115371704102,1.25913190841675,6.0
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,657.010009765625,9.0,8.0,-2.13770008087158,356.231353759766,5.0,0.0,26.0200004577637,139.677993774414,14.0637159347534,2.23000001907349,0.0270459596067667,27.8490676879883,2.95099997520447,-0.008552186191082,9.35998821258545,20.110933303833,0.0330115407705307,0.471219152212143,8.16618537902832,-0.00479573383927345,218.594940185547,6.0,8.6324577331543,1.0,33.975399017334,-0.000169157283380628,0.170452907681465,373.779693603516,28.0,4.56976127624512,35.8677597045898,2.52641439437866,0.0
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,305.019989013672,2.0,8.0,-0.156499996781349,227.798645019531,1.0,0.0,9.22999954223633,72.0328216552734,27.957633972168,1.89999997615814,0.201386258006096,21.7467231750488,2.0239999294281,-0.0879903137683868,52.0325584411621,15.2312774658203,0.028971066698432,0.606658339500427,14.3168592453003,-0.0628165900707245,144.529846191406,4.0,7.01443815231323,1.0,31.7752990722656,0.0685847923159599,0.118422865867615,304.650268554688,19.0,0.0244922507554293,88.4140243530273,0.0,0.0
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,34.0400009155273,6.0,5.0,0.649399995803833,95.2642822265625,1.0,0.0,20.2299995422363,24.0204200744629,39.5567207336426,1.24000000953674,0.392981857061386,7.99337911605835,0.925999999046326,-0.152863025665283,11.2806015014648,6.88862085342407,0.0481107644736767,0.433564394712448,7.07744741439819,-0.149634882807732,0.0,0.0,15.3601922988892,1.0,13.7114000320435,0.106006979942322,0.461804836988449,181.786651611328,9.0,0.42172035574913,156.880798339844,0.0,0.0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,652.010009765625,6.0,12.0,0.451799988746643,308.337097167969,3.0,0.0,20.2299995422363,128.528884887695,45.2311553955078,2.55999994277954,0.0705168694257736,30.8306884765625,4.63500022888184,-0.0162840001285076,12.7744693756104,17.4913120269775,0.0390076339244843,0.453823357820511,12.3320922851562,-0.0185532737523317,446.368988037109,7.0,9.12460803985596,1.0,25.6497993469238,-0.000406778097385541,0.24506214261055,376.342742919922,28.0,0.204123243689537,108.508239746094,4.99841690063477,6.0
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,124.029998779297,0.0,9.0,-0.176300004124641,157.765319824219,0.0,0.0,40.4599990844727,52.3559494018555,57.7749061584473,1.78999996185303,0.209925621747971,17.6779651641846,1.39499998092651,-0.0373336896300316,18.2616920471191,5.88603496551514,0.0602402091026306,0.392114788293839,11.6159210205078,-0.0668828785419464,149.743728637695,6.0,10.887809753418,0.0,10.7447996139526,-0.01179139316082,0.238836407661438,210.492492675781,14.0,0.0310816895216703,174.094375610352,5.02465677261353,8.0
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,195.0,6.0,5.0,1.81459999084473,248.120895385742,1.0,4.0,0.0,75.8123779296875,17.5460586547852,2.11999988555908,0.00322314188815653,17.2279300689697,3.00399994850159,-0.0013001092011109,6.0,10.9320697784424,0.0315608456730843,0.217903792858124,5.0,-4.49999570264481e-05,66.7220077514648,0.0,1.27461719512939,0.0,32.1021995544434,0.00037234285264276,0.153654783964157,305.546142578125,16.0,3.29277324676514,57.425235748291,3.17141485214233,4.0
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,69.0100021362305,4.0,3.0,0.258799999952316,186.543579101562,1.0,1.0,20.2299995422363,55.3716125488281,32.7360572814941,1.67999994754791,0.0901474505662918,10.0827579498291,0.11599999666214,-0.0430506281554699,4.77446889877319,6.559241771698,0.0497853569686413,0.701161861419678,3.33209204673767,-0.00249569374136627,0.0,0.0,23.5026817321777,1.0,17.423999786377,0.000472597486805171,0.376232892274857,235.922637939453,10.0,0.0669774413108826,110.285781860352,10.3039264678955,2.0
+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%2C9H2,52.0499992370605,4.0,18.0,,304.247497558594,3.0,0.0,55.0900001525879,150.894821166992,95.0822372436523,2.23000001907349,0.348145604133606,38.1946868896484,0.211999997496605,-0.178059175610542,25.8111476898193,26.9053115844727,0.0421389415860176,0.237717106938362,27.8375396728516,0.0212811324745417,,8.0,0.917176425457,4.0,,-0.130712732672691,0.280326962471008,471.259033203125,17.0,,191.713226318359,5.84297275543213,6.0
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,694.02001953125,10.0,9.0,-0.319499999284744,306.109161376953,4.0,0.0,23.4699993133545,110.991104125977,20.4779949188232,2.11999988555908,0.182133629918098,28.6510677337646,1.12000000476837,-0.0790947452187538,11.1344566345215,22.7509326934814,0.0286535359919071,0.443527340888977,9.83064746856689,-0.0810563489794731,375.974487304688,2.0,15.8015756607056,2.0,45.2775993347168,0.094440884888172,0.235910564661026,323.530700683594,29.0,0.102080248296261,56.4775161743164,0.808917820453644,0.0
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,515.010009765625,5.0,11.0,-0.667200028896332,327.47412109375,4.0,0.0,9.22999954223633,141.103881835938,44.5585021972656,2.45000004768372,0.163162767887115,27.7371025085449,3.91300010681152,-0.0800573453307152,11.7744693756104,17.2208976745605,0.0325188487768173,0.467953950166702,11.6641836166382,-0.0142800267785788,316.722625732422,8.0,2.78530073165894,0.0,18.0531997680664,0.00957489665597677,0.102309085428715,424.933502197266,25.0,0.445155829191208,103.41145324707,0.598451793193817,7.0
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,229.039993286133,2.0,12.0,0.184300005435944,184.966659545898,2.0,1.0,46.5299987792969,68.6012725830078,68.9540557861328,1.89999997615814,0.428427517414093,24.2035503387451,1.47399997711182,-0.149694293737411,57.5814971923828,11.8164491653442,0.0418389327824116,0.311620384454727,18.9810428619385,-0.0997314155101776,562.1337890625,5.0,9.5046911239624,1.0,24.7733993530273,0.0941215753555298,0.190625265240669,266.109985351562,19.0,0.033966489136219,185.917861938477,2.24767231941223,10.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,659.030029296875,5.0,14.0,0.0658999979496002,336.132019042969,4.0,1.0,40.5400009155273,153.727920532227,55.435489654541,2.33999991416931,0.305099993944168,32.0658950805664,2.35800004005432,-0.10069166123867,15.9089260101318,19.3361053466797,0.0506254658102989,0.315648287534714,15.1627397537231,-0.0194314923137426,775.893371582031,5.0,8.70164680480957,2.0,31.7374992370605,-0.12266031652689,0.191249772906303,339.310607910156,29.0,0.00434280978515744,121.211837768555,6.9343409538269,10.0
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,374.019989013672,4.0,11.0,-0.927600026130676,250.438858032227,2.0,0.0,43.0900001525879,89.7295379638672,38.6416015625,2.23000001907349,0.146071866154671,25.0767230987549,1.52100002765656,-0.0327831618487835,12.1344566345215,12.3232774734497,0.0402850732207298,0.359585016965866,11.4982776641846,-0.0297634247690439,362.955688476562,6.0,6.915696144104,2.0,20.0160007476807,0.00290109985508025,0.192894145846367,301.920318603516,22.0,0.860441744327545,107.850318908691,0.837144017219543,9.0
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,351.019989013672,4.0,10.0,-0.674300014972687,287.277130126953,3.0,0.0,33.1199989318848,108.159202575684,33.5914001464844,2.11999988555908,0.147497490048409,23.316722869873,1.09599995613098,-0.0688171908259392,11.1344566345215,13.3452768325806,0.0592411905527115,0.472192406654358,10.6644620895386,-0.00546966586261988,252.626541137695,4.0,15.0477561950684,2.0,15.0537996292114,0.00732237473130226,0.250268638134003,270.348693847656,21.0,0.454680502414703,89.220703125,11.5878000259399,6.0
+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%2C1-2H3,990.039978027344,12.0,18.0,0.699699997901917,387.280334472656,8.0,0.0,52.5999984741211,222.09748840332,106.78173828125,2.55999994277954,0.55776059627533,39.8502731323242,4.87900018692017,-0.29723384976387,21.0978755950928,25.4257259368896,0.0325441062450409,0.19729195535183,19.9925518035889,0.117549858987331,1121.29919433594,6.0,0.13484762609005,4.0,40.940601348877,-0.347718626260757,0.17197597026825,483.827697753906,36.0,0.489580094814301,186.199600219727,0.551658034324646,6.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,535.02001953125,10.0,9.0,-0.516300022602081,373.529449462891,6.0,0.0,26.2999992370605,186.856582641602,63.3893928527832,2.11999988555908,0.268475741147995,26.3526878356934,2.62400007247925,-0.166817396879196,11.5489377975464,20.3653125762939,0.0236970726400614,0.375631362199783,9.99627590179443,0.0585951693356037,241.074554443359,4.0,4.85668992996216,2.0,35.464900970459,-0.0217748712748289,0.310881644487381,435.074462890625,26.0,0.266565680503845,126.716468811035,1.63272702693939,3.0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,310.019989013672,2.0,10.0,-0.10360000282526,261.154663085938,2.0,0.0,18.4599990844727,97.1249923706055,41.1890830993652,2.11999988555908,0.341361343860626,22.3519306182861,1.90799999237061,-0.187854304909706,11.5489377975464,14.7640695571899,0.0398875772953033,0.428198307752609,11.3283681869507,0.011730239726603,221.301391601562,6.0,9.32886981964111,0.0,14.6316003799438,-0.00762413209304214,0.0925065875053406,330.184478759766,20.0,0.0107329599559307,110.751327514648,0.523657321929932,8.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,37.0099983215332,4.0,3.0,0.316199988126755,134.582824707031,0.0,0.0,20.2299995422363,34.6953773498535,31.7651863098145,1.67999994754791,0.110649704933167,8.74917221069336,-0.231000006198883,-0.0633222535252571,4.77446889877319,4.37282800674438,0.0604346804320812,0.662332355976105,3.33209204673767,0.00563787436112761,0.0,0.0,25.162540435791,1.0,15.0410003662109,0.00235952413640916,0.364921301603317,196.270797729492,8.0,0.0999824404716492,123.216651916504,8.5894660949707,2.0
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,628.02001953125,5.0,13.0,0.526199996471405,311.725891113281,4.0,1.0,20.3099994659424,130.730621337891,45.1463050842285,2.45000004768372,0.220950543880463,31.26389503479,2.89199995994568,-0.0952577963471413,14.1344566345215,19.3361053466797,0.036768451333046,0.344407230615616,13.8306474685669,-0.0174894165247679,641.571044921875,5.0,18.2434883117676,2.0,29.1728992462158,0.0099668251350522,0.173381194472313,365.345855712891,28.0,0.276886433362961,107.650924682617,2.70994448661804,9.0
+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%2Fs1,2454.02001953125,3.0,24.0,2.14840006828308,438.582641601562,1.0,1.0,37.2999992370605,239.888305664062,59.2798080444336,3.44000005722046,0.196543991565704,56.807788848877,5.77600002288818,-0.0988880395889282,23.5489387512207,33.7542114257812,0.0269638318568468,0.240299105644226,24.6641845703125,0.0151889445260167,3376.17309570312,7.0,7.15824460983276,2.0,90.2817993164062,-0.00609705271199346,0.192416131496429,473.461364746094,52.0,4.61562252044678,108.379997253418,0.108922101557255,4.0
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,271.010009765625,2.0,10.0,1.46340000629425,214.792129516602,2.0,1.0,0.0,84.5834426879883,70.48876953125,2.33999991416931,0.0452393852174282,24.0211372375488,4.77500009536743,-0.0181642025709152,17.7127532958984,10.2588634490967,0.0318185351788998,0.278834581375122,11.9517374038696,-0.00253874761983752,358.430084228516,4.0,19.5005855560303,0.0,20.4750003814697,0.00113043701276183,0.122726194560528,393.792083740234,19.0,2.14153957366943,178.999969482422,0.32420414686203,8.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,10.0200004577637,3.0,2.0,1.07290005683899,141.455963134766,0.0,0.0,0.0,46.1474456787109,60.2797927856445,1.35000002384186,0.104592353105545,7.45358610153198,1.51900005340576,-0.0697282329201698,18.4255065917969,3.0264139175415,0.0444391779601574,0.5,5.90347480773926,0.0174320582300425,0.0,0.0,41.0836524963379,0.0,16.4382991790771,0.0,0.500762104988098,326.231872558594,5.0,1.15111446380615,184.775909423828,26.646110534668,0.0
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,352.010009765625,0.0,13.0,0.0,248.14860534668,1.0,0.0,12.8900003433228,91.969367980957,45.3913955688477,2.55999994277954,0.0639991909265518,26.4611377716064,4.63000011444092,-0.0352284945547581,12.3599882125854,11.158863067627,0.0422824919223785,0.398590117692947,13.3323707580566,0.000512824684847146,543.244445800781,7.0,1.65601086616516,1.0,0.0,0.00273613049648702,0.126062422990799,525.64013671875,21.0,0.0,122.473518371582,0.144861474633217,12.0
+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%29,814.030029296875,5.0,15.0,1.79139995574951,382.606384277344,3.0,0.0,41.8199996948242,191.487777709961,58.9948844909668,2.45000004768372,0.297865867614746,35.159481048584,5.01399993896484,-0.271272033452988,16.9089260101318,21.8205184936523,0.0405928306281567,0.262967467308044,16.3286457061768,0.211214855313301,778.371337890625,5.0,5.9238109588623,2.0,34.3709983825684,-0.0962623730301857,0.228908434510231,419.586364746094,32.0,3.20911407470703,117.876029968262,1.16621553897858,10.0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,466.049987792969,2.0,16.0,-0.29449999332428,295.151641845703,2.0,0.0,60.3400001525879,128.54524230957,61.1347732543945,2.00999999046326,0.27609857916832,33.639102935791,2.10999989509583,-0.190509706735611,23.3966674804688,24.4208984375,0.0358642339706421,0.254357188940048,25.5607891082764,0.145308494567871,1193.07055664062,5.0,3.71575284004211,4.0,16.6436996459961,-0.125675484538078,0.205971166491508,348.544250488281,25.0,0.0867302492260933,140.371032714844,0.241575598716736,10.0
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,218.059997558594,4.0,14.0,0.708899974822998,198.680541992188,3.0,0.0,72.120002746582,85.8106536865234,100.729248046875,1.67999994754791,0.391518086194992,24.5687580108643,2.33699989318848,-0.158024147152901,25.170618057251,11.10924243927,0.0308508072048426,0.301402568817139,18.2211303710938,0.115340352058411,703.240417480469,5.0,4.30896902084351,2.0,20.4897994995117,-0.159094378352165,0.282447218894958,384.278045654297,20.0,0.502539217472076,233.222106933594,2.23841118812561,12.0
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,135.029998779297,2.0,10.0,0.0291000008583069,217.2490234375,0.0,0.0,49.810001373291,88.0211944580078,76.135612487793,1.89999997615814,0.170343860983849,20.0339641571045,1.21000003814697,-0.0217746645212173,18.4327297210693,5.88603496551514,0.0533932819962502,0.385465145111084,12.2841081619263,-0.0157693233340979,278.683288574219,5.0,6.93661308288574,2.0,16.0363006591797,-0.054708618670702,0.197033479809761,328.144592285156,15.0,0.000846809998620301,187.913681030273,10.6083002090454,9.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,37.0200004577637,4.0,3.0,1.51180005073547,92.359619140625,1.0,0.0,0.0,22.0430717468262,34.9182357788086,1.46000003814697,0.0995760634541512,10.5471715927124,1.74000000953674,-0.0248940158635378,19.4255065917969,5.21282815933228,0.0202728249132633,0.5,6.90347480773926,-0.0497880317270756,0.0,0.0,36.5765151977539,0.0,20.6555995941162,0.0248940158635378,0.198054999113083,238.665679931641,8.0,2.28553915023804,146.306060791016,0.336342394351959,0.0
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,106.029998779297,2.0,10.0,1.03159999847412,158.923034667969,1.0,1.0,17.0699996948242,55.4659881591797,66.343147277832,1.89999997615814,0.270937412977219,18.5261726379395,2.50200009346008,-0.0516311824321747,19.9892673492432,6.95382785797119,0.0446664728224277,0.395281612873077,12.8656148910522,-0.00291980430483818,247.103988647461,5.0,15.8275833129883,1.0,12.7819995880127,-0.205329179763794,0.205633968114853,269.917144775391,14.0,1.06419861316681,190.088623046875,8.11597347259521,8.0
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,779.039978027344,14.0,13.0,0.0167999994009733,366.764312744141,9.0,0.0,52.5999984741211,177.422607421875,56.5924263000488,2.11999988555908,0.536981642246246,32.8102722167969,1.49399995803833,-0.333402872085571,17.0978755950928,25.4257259368896,0.0293604880571365,0.237101957201958,14.9925518035889,0.119543395936489,435.421325683594,4.0,2.54565262794495,4.0,47.4860000610352,-0.0290765035897493,0.196231469511986,394.942321777344,32.0,0.000282240012893453,116.986686706543,0.629463970661163,3.0
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,229.029998779297,4.0,12.0,0.0458999983966351,285.977172851562,2.0,0.0,50.0900001525879,128.998565673828,74.4745407104492,2.11999988555908,0.370030730962753,23.2115516662598,1.70200002193451,-0.198395818471909,13.9089260101318,11.1864490509033,0.0533295795321465,0.311341047286987,13.1624612808228,0.0694977566599846,382.135833740234,4.0,4.66385221481323,3.0,18.1870002746582,-0.033412653952837,0.289427250623703,327.112030029297,19.0,0.0021068099886179,165.102752685547,2.54858708381653,11.0
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,385.010009765625,0.0,9.0,-0.293700009584427,273.73828125,0.0,0.0,20.2299995422363,89.3656997680664,17.2130451202393,2.11999988555908,0.0752639174461365,21.1235160827637,1.22500002384186,-0.0240267813205719,8.77446937561035,13.118483543396,0.0465578697621822,0.640988647937775,9.33209228515625,-0.011879407800734,34.421516418457,5.0,14.9687948226929,1.0,29.7889003753662,-0.0016848286613822,0.34344345331192,266.322357177734,20.0,0.0862596929073334,52.7257080078125,12.6349296569824,0.0
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,504.029998779297,3.0,9.0,-1.08749997615814,311.969024658203,2.0,0.0,41.2900009155273,109.747177124023,14.0081157684326,1.78999996185303,0.19924034178257,23.8618946075439,-1.30900001525879,-0.104994580149651,10.079963684082,18.3781051635742,0.0544226802885532,0.349363148212433,9.99711132049561,-0.105872131884098,209.217834472656,0.0,6.83229064941406,3.0,38.6932983398438,0.154904410243034,0.129669025540352,311.969024658203,24.0,1.18265628814697,39.8196868896484,1.76702332496643,0.0
+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%2C14H2,569.039978027344,3.0,18.0,-1.30130004882812,310.163452148438,3.0,0.0,72.5500030517578,158.252456665039,102.074806213379,2.45000004768372,0.374904334545135,33.7207221984863,3.33299994468689,-0.165715828537941,19.6833953857422,14.2392768859863,0.059546984732151,0.233461573719978,19.4945526123047,0.0600268132984638,934.036437988281,11.0,8.51701068878174,2.0,13.0783996582031,-0.177839636802673,0.195346176624298,373.465026855469,28.0,1.69338166713715,200.059310913086,3.27441811561584,17.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,1138.0400390625,8.0,18.0,0.475199997425079,357.116027832031,7.0,0.0,29.5400009155273,179.501556396484,73.1475448608398,2.55999994277954,0.439872741699219,42.8598594665527,3.94099998474121,-0.283845722675323,27.6216793060303,27.1381397247314,0.0310416854918003,0.260415077209473,21.446569442749,0.101935885846615,1867.35388183594,6.0,2.57346510887146,3.0,49.869800567627,-0.0707943215966225,0.162676706910133,464.975250244141,38.0,0.225815042853355,145.526092529297,0.0306957773864269,9.0
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,88.0100021362305,4.0,3.0,0.663699984550476,221.642013549805,1.0,0.0,0.0,75.0187149047852,39.5418243408203,1.67999994754791,0.0292397048324347,12.9975509643555,2.09400010108948,-0.0119639169424772,47.2580909729004,8.94244861602783,0.0196708682924509,0.578054189682007,8.65267562866211,-0.00245509226806462,0.0,1.0,47.2984580993652,0.0,22.1215991973877,-0.00020084239076823,0.184007868170738,338.467926025391,11.0,0.440497696399689,116.825912475586,4.31079816818237,0.0
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,428.019989013672,8.0,7.0,0.28150001168251,302.3369140625,4.0,0.0,23.4699993133545,114.031288146973,28.2231006622314,1.89999997615814,0.183996796607971,22.4638957977295,0.200000002980232,-0.0877182856202126,9.13445663452148,18.3781051635742,0.0414536409080029,0.487601637840271,7.83064794540405,-0.0672216787934303,148.105316162109,0.0,17.7745170593262,2.0,34.8680000305176,0.094958208501339,0.259353280067444,310.166687011719,23.0,0.0792422518134117,74.8293304443359,7.23489427566528,0.0
+InChI%3D1S%2FC4H8O%2Fc1-3-4%282%295%2Fh3H2%2C1-2H3,,5.0,4.0,-0.16779999434948,240.218124389648,1.0,,,79.9263458251953,30.7789440155029,1.78999996185303,,13.1763439178467,0.437999993562698,,,9.70365619659424,0.0227288920432329,0.823365390300751,,,,,37.8693466186523,1.0,21.2182998657227,,0.355480760335922,286.730682373047,13.0,0.0281568393111229,92.5059204101562,2.60479807853699,1.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,166.020004272461,6.0,5.0,-0.125900000333786,228.056259155273,1.0,0.0,32.5900001525879,72.9474487304688,29.3668174743652,1.67999994754791,0.0238622296601534,14.9431371688843,0.680999994277954,0.00603731954470277,7.13445711135864,9.83886337280273,0.0396169126033783,0.520833790302277,5.719651222229,-0.0113967172801495,19.2929401397705,1.0,14.1949462890625,0.0,24.7532005310059,-0.00616778479889035,0.483215779066086,263.521240234375,15.0,0.0158508103340864,91.8097457885742,14.0569858551025,3.0
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,443.010009765625,2.0,15.0,-0.263799995183945,269.001403808594,2.0,0.0,17.0699996948242,315.558319091797,127.438819885254,2.77999997138977,0.11795587092638,30.3499298095703,5.67700004577637,-0.0253583323210478,14.7744693756104,11.8900699615479,0.0397452265024185,0.156758069992065,15.3320922851562,-0.0264648534357548,766.976013183594,10.0,4.69643497467041,1.0,5.34600019454956,-0.00696021039038897,0.0838853418827057,555.737365722656,24.0,0.0695904418826103,191.470245361328,0.510321795940399,14.0
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,814.039978027344,9.0,15.0,0.285800009965897,341.924102783203,6.0,0.0,45.3400001525879,163.554748535156,65.2509918212891,2.23000001907349,0.403521358966827,36.7314796447754,3.47499990463257,-0.311561793088913,22.9738216400146,30.8545188903809,0.0320500694215298,0.237950250506401,24.5487785339355,0.217725947499275,650.064086914062,5.0,2.62930250167847,3.0,33.869499206543,-0.116869740188122,0.249823182821274,424.506744384766,32.0,0.08168163895607,136.412338256836,0.385345488786697,6.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,394.010009765625,3.0,10.0,-0.634599983692169,266.720031738281,2.0,0.0,20.2299995422363,100.005043029785,40.5778656005859,2.33999991416931,0.0754449218511581,24.6435165405273,3.50500011444092,-0.0237379856407642,10.7744693756104,13.118483543396,0.0391782633960247,0.49431374669075,10.3320922851562,-0.0129380654543638,267.409027099609,7.0,25.0016288757324,0.0,16.2402992248535,-0.00100556772667915,0.298709332942963,302.641571044922,22.0,0.402717173099518,108.223838806152,6.48911762237549,7.0
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,124.019996643066,2.0,9.0,0.551900029182434,167.573471069336,1.0,1.0,17.0699996948242,56.4570426940918,57.0507698059082,2.00999999046326,0.170918583869934,18.63596534729,2.54299998283386,-0.0573137700557709,17.4872226715088,6.84403514862061,0.0455388464033604,0.495194613933563,11.2838296890259,-0.016632117331028,154.834548950195,5.0,23.5231037139893,1.0,11.9095001220703,0.00878390669822693,0.249291017651558,289.406463623047,14.0,0.304593622684479,169.335739135742,11.1639699935913,8.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,259.010009765625,6.0,5.0,0.981800019741058,290.344055175781,1.0,0.0,9.22999954223633,95.2437286376953,12.3648509979248,1.89999997615814,0.168171614408493,17.603515625,1.32000005245209,-0.0867317318916321,6.77446889877319,15.0344839096069,0.0307837408035994,0.77616161108017,5.66418409347534,-0.0128095149993896,0.0,0.0,16.9539222717285,1.0,26.8162994384766,0.0154554387554526,0.123332180082798,306.194183349609,18.0,0.963931262493134,37.6934089660645,0.0,0.0
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,184.029998779297,0.0,8.0,,,0.0,0.0,0.0,,,1.78999996185303,0.130238905549049,24.5243434906006,2.8989999294281,-0.101551689207554,127.711402893066,10.4856557846069,,,10.4502935409546,0.0528423488140106,74.2046737670898,3.0,,0.0,,-0.0143275251612067,,,17.0,,,,0.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,146.039993286133,2.0,11.0,-0.238999992609024,163.249389648438,2.0,1.0,62.8899993896484,56.985725402832,64.8652420043945,1.78999996185303,0.203106626868248,19.1599655151367,2.54500007629395,-0.0213904473930597,13.6833953857422,7.68003511428833,0.0422907806932926,0.39520263671875,12.6052093505859,-0.00774418050423265,303.690582275391,5.0,18.3230133056641,1.0,9.17969989776611,-0.071454718708992,0.202089697122574,302.707977294922,16.0,0.0571210011839867,185.822189331055,8.25572776794434,11.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,149.009994506836,0.0,5.0,-0.706900000572205,227.838973999023,0.0,0.0,9.22999954223633,64.0396118164062,14.9629888534546,1.78999996185303,0.168022021651268,13.1763439178467,0.526000022888184,-0.0895852074027061,5.77446889877319,10.6616563796997,0.0349855944514275,0.874144494533539,5.66418409347534,0.00557419145479798,0.0,2.0,23.5254383087158,1.0,16.86669921875,0.0,0.129341155290604,254.161483764648,13.0,0.499707609415054,53.235050201416,3.43927240371704,0.0
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,674.010009765625,11.0,10.0,-1.1845999956131,414.543640136719,5.0,0.0,20.2299995422363,224.271835327148,68.4188613891602,2.45000004768372,0.125168293714523,30.4042739868164,3.67700004577637,-0.0677591934800148,11.7744693756104,19.6777267456055,0.0338906161487103,0.435015439987183,10.3320922851562,-0.0168351531028748,289.339080810547,6.0,16.749584197998,1.0,41.1623001098633,0.0368786603212357,0.239683777093887,478.812805175781,29.0,1.40327715873718,126.465301513672,5.67875909805298,2.0
+InChI%3D1S%2FC3H6O%2Fc1-3%282%294%2Fh1-2H3,,4.0,3.0,-0.244000002741814,190.820892333984,0.0,,,53.1985321044922,24.5240898132324,1.67999994754791,,10.0827579498291,0.185000002384186,,,7.51724195480347,0.0249552689492702,0.961195945739746,,,,,47.4934921264648,1.0,16.1947994232178,,0.405613005161285,229.376937866211,10.0,0.0595359988510609,87.9668731689453,4.50286197662354,1.0
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,124.050003051758,2.0,12.0,0.505299985408783,164.388214111328,2.0,1.0,62.8899993896484,66.4536590576172,96.9630126953125,1.67999994754791,0.2425357401371,20.6731719970703,2.4300000667572,-0.03404526039958,22.3961486816406,7.00682783126831,0.0377223640680313,0.389370679855347,15.5569467544556,-0.00421808147802949,399.850280761719,5.0,18.0415344238281,1.0,14.7952995300293,-0.042327705770731,0.198769107460976,357.913177490234,16.0,0.255328088998795,239.860061645508,8.56389808654785,11.0
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,790.010009765625,0.0,13.0,-1.5786999464035,322.761993408203,0.0,0.0,26.0200004577637,111.854598999023,8.24537086486816,2.45000004768372,0.0250725504010916,30.0354804992676,2.31200003623962,-0.00619121035560966,11.3599882125854,17.9245185852051,0.039623636752367,0.477567970752716,13.1661853790283,-0.00590305589139462,374.199279785156,6.0,7.41253852844238,1.0,44.1259002685547,-0.000406366802053526,0.174712404608727,331.032989501953,28.0,2.4922935962677,23.7924270629883,4.37131071090698,0.0
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,205.009994506836,5.0,4.0,-1.26300001144409,266.37158203125,2.0,0.0,26.0200004577637,94.4869918823242,31.3383884429932,1.78999996185303,0.0296331718564034,15.4747228622437,0.783999979496002,-0.0120891099795699,5.35998821258545,11.3652772903442,0.0329084098339081,0.662882149219513,4.16618537902832,-0.0025251773186028,22.8305397033691,2.0,33.7561149597168,1.0,20.6562004089355,-0.000195963642909192,0.237474218010902,303.795471191406,16.0,1.59516894817352,88.3471450805664,4.11342477798462,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,8.0,-0.00559999980032444,204.717269897461,0.0,0.0,26.0200004577637,71.447883605957,50.3584251403809,1.89999997615814,0.0672009140253067,17.8407573699951,1.86199998855591,-0.0198609493672848,16.0727424621582,6.31924200057983,0.0472857728600502,0.51353257894516,10.1179227828979,-0.00337254512123764,91.2741775512695,6.0,10.0277309417725,1.0,9.83769989013672,-0.00221526832319796,0.210716232657433,329.480651855469,14.0,3.13599994115066e-05,144.290344238281,6.49809551239014,7.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,639.02001953125,10.0,9.0,0.754199981689453,364.041809082031,7.0,0.0,50.5999984741211,179.996948242188,64.4742813110352,2.11999988555908,0.0553007423877716,31.8822746276855,3.71399998664856,-0.0291747413575649,22.2555065155029,24.2377262115479,0.0214236117899418,0.287921130657196,15.6791410446167,-0.0144477123394608,423.092407226562,2.0,6.86961030960083,0.0,52.0564002990723,0.0287320986390114,0.0693169757723808,494.440307617188,28.0,0.568817615509033,130.398513793945,0.614906787872314,0.0
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,233.009994506836,2.0,8.0,-0.236699998378754,241.804550170898,1.0,0.0,12.8900003433228,78.9005584716797,27.5704116821289,2.11999988555908,0.0622906982898712,19.4211368560791,2.25500011444092,-0.0310906525701284,8.35998821258545,11.158863067627,0.0331420116126537,0.546760857105255,8.33237075805664,-0.00411734310910106,113.167167663574,5.0,9.45271778106689,1.0,8.81029987335205,0.00357204163447022,0.175126060843468,309.010314941406,17.0,0.056026890873909,84.4943466186523,4.96278238296509,6.0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,192.050003051758,3.0,12.0,-0.681400001049042,156.537643432617,2.0,0.0,88.9100036621094,55.4025344848633,69.8601379394531,1.67999994754791,0.210523203015327,20.9267578125,1.19200003147125,-0.0538405850529671,15.0433835983276,8.11324214935303,0.0448539294302464,0.28859880566597,13.7713947296143,-0.0185545794665813,347.128112792969,5.0,11.7613410949707,2.0,10.3273000717163,0.00524863880127668,0.23945440351963,282.757263183594,18.0,0.464305967092514,197.387023925781,3.07245135307312,12.0
+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%2Fs1,744.010009765625,0.0,14.0,-1.42519998550415,324.344360351562,1.0,0.0,20.2299995422363,138.896331787109,44.4907684326172,2.67000007629395,0.0752628296613693,32.5906867980957,4.53299999237061,-0.0240395702421665,13.7744693756104,17.4913120269775,0.0463565737009048,0.430741906166077,14.3320922851562,-0.0120746847242117,736.548522949219,10.0,9.4088201522827,1.0,21.9519004821777,-0.00144939380697906,0.23100072145462,370.644683837891,29.0,2.03119492530823,103.892822265625,8.25809764862061,6.0
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,51.0200004577637,0.0,6.0,1.47940003871918,154.246704101562,0.0,0.0,28.2399997711182,42.3652420043945,33.0723114013672,1.67999994754791,0.0575945116579533,17.6575508117676,2.55299997329712,-0.0193895921111107,55.3858451843262,11.2224493026733,0.0207205340266228,0.486536622047424,14.9922456741333,-0.0199024472385645,0.0,2.0,22.7114696502686,0.0,16.392599105835,0.0104947844520211,0.162756025791168,274.658966064453,9.0,2.18862438201904,120.412269592285,0.0,5.0
+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,783.010009765625,0.0,20.0,0.0,340.613983154297,2.0,0.0,12.8900003433228,190.097381591797,121.380546569824,3.22000002861023,0.0604903548955917,39.6883087158203,7.36399984359741,-0.0270533934235573,18.3599872589111,15.5316905975342,0.0361275337636471,0.258456826210022,20.3323707580566,-0.00781500805169344,1417.9599609375,15.0,2.67948818206787,1.0,0.0,0.00321235531009734,0.0745031982660294,547.734802246094,31.0,0.0,217.488067626953,1.09184968471527,18.0
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,790.010009765625,11.0,10.0,-1.89579999446869,376.271209716797,7.0,0.0,17.0699996948242,164.082794189453,26.0793724060059,2.45000004768372,0.121041655540466,31.7378597259521,3.85199999809265,-0.0234891343861818,11.7744693756104,22.8221397399902,0.0243478287011385,0.436604499816895,10.3320922851562,-0.0351925380527973,306.642181396484,7.0,17.5568084716797,1.0,38.6879005432129,-0.00172985868994147,0.188902601599693,395.863708496094,31.0,3.59405755996704,59.8046684265137,0.635658323764801,1.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,30.0100002288818,3.0,2.0,-0.182500004768372,181.111862182617,0.0,1.0,17.0699996948242,52.4847373962402,31.4945583343506,1.57000005245209,0.133489936590195,6.98917198181152,0.333999991416931,-0.0432371459901333,3.77446913719177,5.33082818984985,0.0354555398225784,0.971684873104095,2.33209204673767,-0.0235078223049641,0.0,0.0,56.6179008483887,1.0,11.7182998657227,0.0,0.373753756284714,231.524063110352,7.0,0.033306248486042,108.679946899414,11.1781024932861,1.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,59.0499992370605,0.0,11.0,2.51690006256104,76.7821273803711,0.0,0.0,20.2299995422363,28.3456287384033,107.940574645996,1.57000005245209,0.283213078975677,21.4155864715576,2.21700000762939,-0.0156864617019892,42.6254844665527,3.86641407012939,0.0298863127827644,0.409644156694412,19.1390419006348,-0.129288241267204,508.041900634766,6.0,11.4445428848267,0.0,25.0270004272461,-0.0498832538723946,0.250082403421402,312.406799316406,13.0,6.33478546142578,292.387481689453,7.20863246917725,7.0
+InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,751.039978027344,5.0,15.0,1.09500002861023,361.956970214844,3.0,0.0,45.060001373291,179.108657836914,65.7521514892578,2.23000001907349,0.391830176115036,33.8326873779297,2.50799989700317,-0.332147359848022,17.268913269043,22.707311630249,0.0421128161251545,0.249498307704926,16.8272018432617,0.22700223326683,839.272521972656,5.0,8.58335781097412,3.0,35.0377006530762,-0.10746918618679,0.217183887958527,393.938995361328,31.0,1.19902503490448,132.877151489258,0.976710081100464,11.0
+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%29,157.050003051758,3.0,12.0,-0.479600012302399,165.238159179688,2.0,0.0,87.4899978637695,60.2906455993652,72.8403549194336,1.67999994754791,0.474816203117371,19.9619655609131,0.649999976158142,-0.211943745613098,15.4578638076782,8.70203495025635,0.0754232034087181,0.214274138212204,13.660737991333,-0.147509694099426,383.930541992188,5.0,6.57216024398804,5.0,14.4385995864868,0.25457775592804,0.202936232089996,116.600112915039,17.0,0.230016157031059,199.633056640625,3.01233744621277,12.0
+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%2C1-5H3,1810.05004882812,18.0,17.0,1.19749999046326,536.075866699219,12.0,0.0,40.1599998474121,332.985534667969,52.8464698791504,2.33999991416931,0.763079643249512,46.5249977111816,1.34300005435944,-0.528468549251556,21.4578647613525,41.3470039367676,0.032720047980547,0.186859801411629,20.1552925109863,0.049226138740778,1034.62365722656,0.0,1.46874916553497,5.0,70.8125,0.381618171930313,0.0904548093676567,593.312377929688,47.0,1.43400621414185,85.0779190063477,0.0483595877885818,0.0
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,231.070007324219,2.0,15.0,0.137700006365776,183.316604614258,3.0,1.0,92.3499984741211,81.4510955810547,115.968467712402,1.57000005245209,0.518034517765045,26.240758895874,1.36099994182587,-0.101764857769012,62.4904251098633,11.9792423248291,0.036777526140213,0.259337365627289,23.2541599273682,-0.106670774519444,1018.21472167969,5.0,8.43439388275146,1.0,27.659200668335,-0.0129044903442264,0.158669963479042,337.358642578125,21.0,0.0189612898975611,261.002593994141,2.33070945739746,13.0
+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%2C1-5H3,1258.06994628906,9.0,19.0,2.5181999206543,522.183288574219,7.0,0.0,95.370002746582,308.100341796875,40.0272102355957,2.00999999046326,0.535009741783142,46.2586517333984,4.2960000038147,-0.466580539941788,33.8215484619141,37.6853485107422,0.0294826198369265,0.201694160699844,33.8517189025879,0.441913247108459,1402.73681640625,2.0,1.75767040252686,4.0,58.980899810791,-0.385480850934982,0.195726349949837,553.539672851562,40.0,6.34133100509644,67.8400421142578,0.639745950698853,11.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,247.009994506836,0.0,7.0,-1.05820000171661,257.411804199219,0.0,0.0,17.0699996948242,83.8630828857422,22.2783050537109,2.00999999046326,0.119860500097275,18.0299301147461,0.9200000166893,-0.0240863692015409,7.77446889877319,11.8900699615479,0.0327817462384701,0.673323392868042,7.33209180831909,-0.0319590643048286,27.6939754486084,5.0,32.0038871765137,1.0,23.17919921875,-0.00359773938544095,0.298523545265198,278.262237548828,17.0,1.11978721618652,68.3816833496094,8.97508430480957,2.0
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,443.040008544922,4.0,14.0,0.319599986076355,283.117889404297,4.0,0.0,35.5299987792969,126.680229187012,73.5285491943359,2.11999988555908,0.513232350349426,30.3907222747803,1.98500001430511,-0.206110909581184,59.5814971923828,18.1052761077881,0.0351090803742409,0.290784299373627,21.3131351470947,-0.0559803135693073,886.313903808594,5.0,5.64778327941895,1.0,33.1386985778809,-0.0465478040277958,0.151613429188728,381.518371582031,25.0,0.102144159376621,164.329071044922,0.0858246758580208,10.0
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,184.020004272461,3.0,9.0,-0.0816000029444695,194.633636474609,1.0,0.0,44.0800018310547,68.5699462890625,55.5472106933594,2.00999999046326,0.0934349223971367,18.8895511627197,3.07200002670288,-0.0463366359472275,10.1344566345215,7.65244913101196,0.0597363859415054,0.379434138536453,9.49827766418457,0.00452922098338604,178.080841064453,5.0,13.9611625671387,2.0,8.47640037536621,-0.00463691959157586,0.241596788167953,258.843719482422,16.0,0.00665856013074517,157.669006347656,4.44672060012817,9.0
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,1129.0400390625,16.0,15.0,-1.13880002498627,404.176330566406,11.0,0.0,52.5999984741211,210.975006103516,61.4959754943848,2.33999991416931,0.541708528995514,38.997444152832,2.63199996948242,-0.319130003452301,19.0978755950928,29.7985534667969,0.0275825969874859,0.216248527169228,16.9925518035889,0.159650325775146,540.671936035156,6.0,0.658960819244385,4.0,54.5499992370605,-0.0796636641025543,0.179498538374901,433.580810546875,38.0,1.29686546325684,117.811195373535,0.468533903360367,3.0
+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%29,1594.03002929688,9.0,19.0,-1.89090001583099,515.304260253906,9.0,0.0,41.8199996948242,329.990570068359,80.0960540771484,2.89000010490417,0.319021105766296,47.5338249206543,5.81099987030029,-0.164131000638008,20.9089260101318,30.5661754608154,0.0339296534657478,0.238273590803146,20.3286457061768,-0.0493304431438446,1035.12072753906,12.0,5.36753702163696,2.0,43.600399017334,0.116011403501034,0.149945616722107,579.943420410156,44.0,3.57550287246704,125.075813293457,3.39339780807495,10.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,80.0100021362305,5.0,4.0,0.571799993515015,265.950408935547,1.0,0.0,20.2299995422363,109.118438720703,59.2245216369629,1.78999996185303,0.10556672513485,11.8427581787109,-0.0729999989271164,-0.028407771140337,5.77446889877319,6.559241771698,0.0613352172076702,0.638587474822998,4.33209180831909,-0.0412524342536926,15.4492664337158,1.0,32.9534797668457,1.0,19.4927997589111,0.0137354787439108,0.339341580867767,313.828979492188,11.0,0.326955229043961,144.345779418945,15.2240552902222,2.0
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,259.010009765625,6.0,5.0,-1.26139998435974,263.572326660156,3.0,0.0,20.2299995422363,79.2090606689453,11.1039066314697,1.89999997615814,0.0834003686904907,17.603515625,1.41999995708466,-0.0336307436227798,6.77446889877319,13.118483543396,0.0440085083246231,0.661579966545105,5.33209180831909,-0.00744553282856941,50.9433059692383,3.0,17.5786952972412,1.0,21.9102993011475,-0.000603174441494048,0.350636571645737,246.430557250977,18.0,1.59113001823425,36.9488372802734,9.64945793151855,0.0
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,8.0,-0.27020001411438,172.685958862305,0.0,0.0,26.0200004577637,50.3847541809082,34.7455635070801,1.89999997615814,0.112605415284634,16.2177581787109,1.72500002384186,-0.0329058170318604,9.8620319366455,7.10224199295044,0.0501659587025642,0.21815687417984,8.74797058105469,-0.00777507480233908,62.6226692199707,6.0,7.95246076583862,1.0,5.09460020065308,-0.00401893444359303,0.193486675620079,603.411804199219,14.0,0.0730080381035805,119.08504486084,1.58251297473907,7.0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,385.019989013672,0.0,8.0,-0.549499988555908,280.694793701172,0.0,0.0,21.2600002288818,94.3319473266602,18.6083431243896,1.89999997615814,0.237268537282944,21.1303081512451,0.34400001168251,-0.104425899684429,9.13445663452148,16.787691116333,0.0355136655271053,0.490729004144669,8.99655437469482,-0.124974563717842,106.41577911377,2.0,4.83549022674561,2.0,32.9366989135742,0.101698681712151,0.161214843392372,312.457916259766,21.0,0.301950246095657,55.3711090087891,3.45584416389465,0.0
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,412.010009765625,9.0,8.0,1.59270000457764,314.05126953125,3.0,1.0,17.0699996948242,123.634437561035,31.3463287353516,2.23000001907349,0.127675086259842,24.2171020507812,1.7960000038147,-0.0230213887989521,9.77446937561035,16.2628974914551,0.0319466255605221,0.510160505771637,8.33209228515625,-0.0375570096075535,206.350921630859,2.0,22.1709384918213,1.0,39.8740997314453,-0.0143013447523117,0.221254453063011,350.217224121094,23.0,2.53669333457947,79.6246948242188,6.16492462158203,2.0
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,252.029998779297,9.0,8.0,0.625699996948242,241.599075317383,4.0,0.0,46.5299987792969,82.6075744628906,34.3017578125,1.78999996185303,0.372097313404083,19.6339302062988,0.00499999988824129,-0.21013705432415,11.3234071731567,13.8060703277588,0.0497149415314198,0.361556887626648,9.32836818695068,0.0149889225140214,154.773468017578,0.0,11.6970844268799,3.0,32.7098999023438,0.0649631768465042,0.265050649642944,243.162307739258,19.0,0.391500502824783,100.320983886719,1.50038743019104,5.0
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,214.009994506836,7.0,6.0,1.15989995002747,240.765960693359,3.0,2.0,20.2299995422363,81.9462356567383,33.8962364196777,2.00999999046326,0.0842875465750694,18.0299301147461,1.20299994945526,-0.0277638174593449,7.77446889877319,10.9320697784424,0.0425953343510628,0.518762111663818,6.33209180831909,-0.0198554992675781,92.3272857666016,2.0,16.620475769043,1.0,30.7087001800537,0.00437680585309863,0.281464129686356,295.066558837891,17.0,1.34536802768707,99.5904235839844,3.72971129417419,2.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,639.02001953125,10.0,9.0,1.33379995822906,328.136352539062,7.0,0.0,50.5999984741211,141.00146484375,43.6439781188965,2.11999988555908,0.0532336235046387,31.8822746276855,3.71399998664856,-0.0292586721479893,22.2555065155029,24.2377262115479,0.0232496000826359,0.291741669178009,15.6791410446167,0.00104014680255204,404.331207275391,2.0,11.7511806488037,0.0,50.815601348877,0.00268669822253287,0.0682657137513161,429.703887939453,28.0,1.77902245521545,101.567558288574,0.649376273155212,0.0
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,40.060001373291,2.0,13.0,2.20609998703003,126.05297088623,1.0,1.0,17.0699996948242,47.799072265625,95.9922714233398,1.57000005245209,0.664516806602478,16.5737934112549,2.24200010299683,-0.0316098853945732,21.284688949585,8.06620693206787,0.0544544607400894,0.228176265954971,16.2410182952881,-0.17957204580307,359.067779541016,5.0,9.90975666046143,1.0,10.6563997268677,-0.250661611557007,0.153453320264816,126.05297088623,14.0,4.86687707901001,253.145324707031,4.44947957992554,8.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.03000020980835,4.0,3.0,1.6172000169754,53.6472778320312,0.0,0.0,0.0,15.4190464019775,67.1884994506836,1.24000000953674,0.146240457892418,8.96679306030273,2.07399988174438,-0.109680347144604,27.1382598876953,2.35320711135864,0.0308694634586573,0.333333343267441,8.85521221160889,0.0365601144731045,0.0,0.0,23.0551013946533,0.0,21.364200592041,0.0,0.712559044361115,265.778594970703,5.0,2.6153359413147,233.768005371094,15.4174060821533,0.0
+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%2Fs1,2242.02001953125,3.0,24.0,0.901400029659271,444.178192138672,2.0,0.0,37.2999992370605,254.51123046875,73.8103485107422,3.44000005722046,0.188124299049377,51.473445892334,7.94600009918213,-0.0969829186797142,23.5489387512207,25.0085544586182,0.0361049324274063,0.239072218537331,24.6641845703125,0.0150871789082885,3210.61547851562,8.0,2.96850848197937,2.0,63.4715995788574,-0.0115196984261274,0.208795085549355,506.669219970703,50.0,0.812521934509277,128.815322875977,0.039397943764925,6.0
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,214.020004272461,7.0,6.0,0.647800028324127,185.947601318359,4.0,0.0,0.0,61.8692970275879,48.8362121582031,1.78999996185303,0.0881138369441032,19.8279304504395,2.81399989128113,-0.0356913544237614,22.4255065917969,11.7720699310303,0.0213118530809879,0.373046219348907,9.90347480773926,-0.00647038081660867,125.920036315918,3.0,26.9894390106201,0.0,29.3903999328613,0.00551068084314466,0.107733801007271,332.724365234375,17.0,0.419644832611084,146.776779174805,2.25221109390259,0.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,282.010009765625,7.0,6.0,-0.743799984455109,264.555084228516,3.0,0.0,17.0699996948242,86.9111633300781,21.0130462646484,2.00999999046326,0.121041655540466,19.3635158538818,1.57599997520447,-0.0234891343861818,7.77446889877319,14.0764837265015,0.0236314106732607,0.633243381977081,6.33209180831909,-0.035192534327507,89.5338745117188,3.0,28.4757690429688,1.0,27.0415000915527,-0.00172984669916332,0.273980647325516,283.550079345703,19.0,0.553238451480865,63.9631118774414,1.18905234336853,1.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,439.010009765625,2.0,10.0,0.859799981117249,298.0791015625,1.0,0.0,3.24000000953674,115.860427856445,35.2196578979492,2.33999991416931,0.0936712920665741,25.6083087921143,2.92899990081787,-0.0624483674764633,10.3599882125854,16.1916904449463,0.0317292883992195,0.475317060947418,10.498556137085,0.0101055996492505,291.777465820312,5.0,1.93189561367035,1.0,19.7935009002686,0.00502005685120821,0.107782803475857,384.625762939453,23.0,0.739256024360657,90.6111221313477,1.45685398578644,7.0
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0600004196167,0.0,11.0,3.30029988288879,36.4489860534668,0.0,0.0,12.8900003433228,13.4636812210083,122.98104095459,1.35000002384186,0.316706389188766,20.7999992370605,2.65000009536743,-0.0825137495994568,49.923755645752,3.42000007629395,0.0164372436702251,0.260772943496704,21.0910568237305,-0.0896635428071022,552.756958007812,3.0,4.03988885879517,1.0,29.0512008666992,-0.0321434438228607,0.23927104473114,353.892272949219,11.0,10.8919801712036,332.935241699219,2.47564339637756,6.0
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,868.010009765625,3.0,13.0,0.395900011062622,358.234100341797,2.0,0.0,26.0200004577637,154.473114013672,31.4664993286133,2.67000007629395,0.0268562994897366,34.8890686035156,4.35500001907349,-0.00886915065348148,13.3599882125854,20.110933303833,0.030083317309618,0.374400407075882,13.1661853790283,-0.00387806561775506,890.813903808594,4.0,4.10204458236694,1.0,32.7577018737793,-0.00065040320623666,0.153885245323181,420.250854492188,32.0,0.156736806035042,72.9730453491211,1.73276662826538,7.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,115.040000915527,3.0,11.0,2.68819999694824,92.9464111328125,1.0,0.0,0.0,34.2000465393066,101.190460205078,1.78999996185303,0.176104232668877,23.7071723937988,3.85999989509583,-0.0532740764319897,41.8510131835938,6.05282783508301,0.0167762245982885,0.208334013819695,18.8069496154785,0.0304138585925102,671.68310546875,5.0,12.196400642395,0.0,26.6131000518799,-0.159005910158157,0.28050097823143,367.954498291016,15.0,7.22641944885254,275.008087158203,0.0,6.0
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,289.040008544922,0.0,9.0,-0.0907000005245209,231.798614501953,0.0,0.0,47.9099998474121,81.6555252075195,42.4380950927734,1.57000005245209,0.173901379108429,20.9479293823242,1.33200001716614,-0.139572754502296,17.7927169799805,12.6720695495605,0.0549238212406635,0.283175587654114,11.7826633453369,0.125052362680435,241.670928955078,2.0,10.575385093689,3.0,32.6875991821289,-0.0976873189210892,0.192339435219765,305.263153076172,19.0,0.00822648964822292,120.47061920166,7.37806987762451,4.0
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,251.029998779297,2.0,11.0,0.655900001525879,214.793334960938,0.0,0.0,56.9099998474121,74.7672958374023,46.3989639282227,2.00999999046326,0.249546319246292,22.4163436889648,1.10500001907349,-0.0809170082211494,12.4944448471069,10.7256555557251,0.040127731859684,0.361336678266525,11.8306474685669,-0.00469178892672062,387.025573730469,2.0,11.7619934082031,2.0,19.9978008270264,-0.118819609284401,0.230767548084259,223.593109130859,19.0,0.430204808712006,133.296096801758,4.88553380966187,9.0
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,153.020004272461,0.0,9.0,2.13059997558594,180.156600952148,0.0,0.0,0.0,66.623405456543,70.1347732543945,2.00999999046326,0.0880994349718094,20.680757522583,3.31100010871887,-0.0181169770658016,24.4255065917969,7.39924192428589,0.0263511259108782,0.273102194070816,12.9034748077393,-0.0434113033115864,200.168319702148,5.0,20.1429843902588,0.0,16.7332992553711,0.0181275177747011,0.208355635404587,369.808288574219,15.0,4.53945636749268,189.651702880859,6.19211626052856,6.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,10.0,2.20609998703003,129.660308837891,0.0,0.0,20.2299995422363,54.3841400146484,121.542037963867,1.67999994754791,0.17809209227562,22.512378692627,3.13499999046326,-0.0216550268232822,140.548736572266,7.14962100982666,0.0373419933021069,0.518916308879852,27.2901191711426,-0.0686763674020767,494.115631103516,6.0,14.4973621368408,0.0,28.3619003295898,-0.0229221675544977,0.316302448511124,352.076293945312,13.0,4.86687707901001,289.775238037109,12.4691133499146,7.0
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,29.0300006866455,5.0,4.0,2.02929997444153,124.278984069824,0.0,0.0,0.0,43.0250549316406,76.8275527954102,1.35000002384186,0.121291056275368,12.0603790283203,2.46900010108948,-0.0756512582302094,28.1382598876953,4.53962087631226,0.0365931540727615,0.332887500524521,9.85521221160889,0.0150057300925255,0.0,0.0,25.478401184082,0.0,26.2173004150391,0.0,0.755373358726501,307.641296386719,8.0,4.11805868148804,221.918380737305,29.124210357666,0.0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,140.020004272461,0.0,8.0,0.973200023174286,164.129760742188,0.0,0.0,12.8900003433228,49.8054542541504,42.2774810791016,1.89999997615814,0.101571850478649,17.8407573699951,2.37800002098083,-0.066977858543396,16.0727424621582,8.29924201965332,0.0262862909585238,0.487146615982056,10.2841081619263,0.0229573436081409,117.431221008301,4.0,7.71903657913208,1.0,11.8346996307373,-0.00236334535293281,0.335770219564438,287.606292724609,14.0,0.94711822271347,139.32194519043,1.76343989372253,6.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.03999996185303,6.0,5.0,2.42880010604858,12.2649736404419,0.0,0.0,0.0,3.4002320766449,73.4568405151367,1.24000000953674,0.134521722793579,12.2399997711182,3.02600002288818,-0.0448405742645264,36.8510131835938,1.67999994754791,0.00936828926205635,0.25,12.8069496154785,-0.0672608613967896,0.0,0.0,16.4284343719482,0.0,30.9454002380371,0.0448405742645264,0.5,264.966125488281,6.0,5.89906930923462,264.966125488281,2.64168667793274,2.0
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,358.010009765625,7.0,6.0,-0.779100000858307,274.224914550781,2.0,0.0,20.2299995422363,94.5362930297852,24.3093662261963,2.00999999046326,0.070335641503334,20.6971015930176,1.51699995994568,-0.0165177080780268,7.77446889877319,15.3048982620239,0.0302563421428204,0.643463611602783,6.33209180831909,-0.0177779365330935,29.1795787811279,2.0,10.628565788269,1.0,28.2206993103027,-0.000879490573424846,0.347709894180298,309.285766601562,21.0,0.606996834278107,70.5150756835938,6.58439922332764,0.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,271.0,0.0,11.0,0.0,200.757583618164,0.0,0.0,0.0,69.3333358764648,49.9391479492188,2.55999994277954,0.0,22.9343433380127,5.93800020217896,0.0,10.0,8.74565601348877,0.0360590294003487,0.123182572424412,11.0,0.0,303.666290283203,8.0,1.73939263820648,0.0,0.0,0.0,0.125589475035667,345.358489990234,18.0,0.0,144.60090637207,2.72550868988037,10.0
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,205.009994506836,5.0,4.0,0.284999996423721,283.272827148438,2.0,0.0,12.0299997329712,99.1870651245117,23.4156932830811,1.78999996185303,0.0641189962625504,15.4747228622437,0.670000016689301,-0.035101056098938,5.35998821258545,12.6852769851685,0.028022451326251,0.72658497095108,4.33237028121948,-0.000969520420767367,23.8931541442871,0.0,5.24292516708374,1.0,23.2810001373291,0.00359972799196839,0.279890567064285,342.930908203125,16.0,0.0812250003218651,66.8739395141602,3.99368023872375,0.0
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,2.0,11.0,1.06299996376038,133.413223266602,0.0,0.0,44.0200004577637,50.6514053344727,93.4888229370117,1.78999996185303,0.278682798147202,20.5823783874512,1.37300002574921,-0.0307767856866121,27.559965133667,4.77962112426758,0.0443986430764198,0.396290302276611,15.4017524719238,-0.0865592509508133,406.621185302734,5.0,11.4777584075928,1.0,19.9944000244141,0.0183054059743881,0.242146223783493,274.532745361328,14.0,1.12996900081635,246.244812011719,3.33726787567139,9.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,140.009994506836,2.0,8.0,-0.192399993538857,202.487167358398,1.0,1.0,17.0699996948242,72.4246978759766,55.5070648193359,2.11999988555908,0.130902960896492,17.1227588653564,3.07999992370605,-0.0452884621918201,8.77446937561035,7.51724195480347,0.0484975725412369,0.507710754871368,8.33209228515625,-0.0154840322211385,87.0330123901367,5.0,23.7850971221924,1.0,6.29390001296997,-0.00440489780157804,0.255588263273239,310.827758789062,14.0,0.0370177589356899,155.188339233398,11.3977508544922,8.0
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,124.029998779297,0.0,9.0,0.738699972629547,172.969970703125,0.0,0.0,26.0200004577637,64.115348815918,73.2833480834961,1.78999996185303,0.116955436766148,19.3539657592773,1.95799994468689,-0.0211897194385529,24.7854957580566,5.64603519439697,0.0415201522409916,0.463573008775711,13.0696601867676,-0.0346855260431767,192.442184448242,6.0,9.22966575622559,1.0,15.4533004760742,-0.00918141379952431,0.190252125263214,350.763458251953,14.0,0.545677661895752,197.703338623047,5.71129608154297,7.0
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,61.0099983215332,5.0,4.0,0.77700001001358,175.169998168945,1.0,1.0,23.7900009155273,54.621509552002,42.6101989746094,1.78999996185303,0.10608883947134,11.4739646911621,0.675999999046326,-0.0167555343359709,5.35998821258545,6.12603521347046,0.0336921624839306,0.594525456428528,4.16618537902832,-0.0390853472054005,16.8470191955566,1.0,37.191707611084,1.0,20.8950004577637,0.00180173292756081,0.270425617694855,249.263031005859,10.0,0.603729009628296,136.649993896484,5.24728965759277,2.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,195.009994506836,6.0,5.0,-0.134299993515015,227.267715454102,2.0,1.0,17.0699996948242,69.8874816894531,24.6759643554688,1.89999997615814,0.130912289023399,16.2699298858643,1.44900000095367,-0.0452584512531757,6.77446889877319,11.8900699615479,0.0248068179935217,0.643676042556763,5.33209180831909,-0.0154173374176025,18.7549419403076,1.0,32.8861045837402,1.0,24.4582996368408,-0.00464056432247162,0.260570973157883,256.420623779297,16.0,0.0180364903062582,80.2439804077148,1.42586135864258,1.0
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,374.040008544922,11.0,10.0,0.558000028133392,274.485870361328,6.0,0.0,52.5999984741211,112.871704101562,56.2230834960938,1.78999996185303,0.566212594509125,23.5295162200928,1.18900001049042,-0.290453940629959,14.0978765487671,18.8664836883545,0.028838999569416,0.253748625516891,11.9925518035889,0.0839902088046074,275.556518554688,1.0,3.237459897995,4.0,37.1136016845703,-0.320293962955475,0.218229219317436,304.645111083984,23.0,0.311363995075226,136.725509643555,0.85787683725357,3.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,282.010009765625,7.0,6.0,-0.505599975585938,303.448272705078,3.0,2.0,20.2299995422363,113.965766906738,27.0863189697266,2.00999999046326,0.0898816660046577,19.3635158538818,1.47300004959106,-0.0312512777745724,7.77446889877319,13.118483543396,0.0507085993885994,0.580548107624054,6.33209180831909,-0.0216246005147696,96.9955673217773,2.0,19.5589542388916,1.0,29.3173007965088,0.00188035704195499,0.307953417301178,297.147735595703,19.0,0.255631357431412,72.1207504272461,13.7749977111816,2.0
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,217.009994506836,3.0,9.0,-0.253899991512299,214.06315612793,1.0,0.0,17.0699996948242,72.1747589111328,41.5059700012207,2.23000001907349,0.120088458061218,20.216344833374,2.93099999427795,-0.0241301916539669,9.77446937561035,9.70365619659424,0.0327996090054512,0.50446617603302,9.33209228515625,-0.032451655715704,181.392028808594,5.0,19.8690395355225,1.0,10.7704000473022,-0.00325007876381278,0.273667603731155,297.779449462891,17.0,0.0644652098417282,123.102577209473,1.64383709430695,8.0
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,64.0599975585938,0.0,12.0,1.64859998226166,124.968040466309,0.0,0.0,26.0200004577637,44.1281471252441,80.562385559082,1.46000003814697,0.566449224948883,15.7785863876343,1.56099998950958,-0.00503523182123899,19.8702087402344,7.5414137840271,0.0550567358732224,0.228948265314102,15.0751104354858,-0.277685284614563,268.025238037109,6.0,4.3964900970459,1.0,8.5846004486084,-0.138074457645416,0.153675153851509,257.815093994141,14.0,2.71788191795349,228.147430419922,4.4800763130188,7.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,127.01000213623,0.0,7.0,-0.460299998521805,190.728378295898,0.0,0.0,20.2299995422363,57.7563056945801,33.9434509277344,2.00999999046326,0.0754449218511581,15.3627576828003,2.04399991035461,-0.023737970739603,7.77446889877319,6.559241771698,0.0597197227180004,0.595431268215179,7.33209180831909,-0.0129378978163004,28.9534301757812,6.0,20.603006362915,0.0,2.56459999084473,-0.00100534723605961,0.35981348156929,229.946716308594,13.0,0.211876094341278,112.091300964355,13.7704734802246,7.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,331.019989013672,3.0,11.0,0.00620000017806888,250.997116088867,3.0,1.0,26.2999992370605,91.6840057373047,41.7448272705078,2.23000001907349,0.294651538133621,24.111930847168,2.42600011825562,-0.12394306063652,12.5489377975464,13.8060703277588,0.0399551950395107,0.40962690114975,11.9962759017944,-0.0249644182622433,312.119781494141,5.0,4.60795497894287,1.0,17.9034996032715,0.0196694675832987,0.177199512720108,307.353088378906,21.0,3.84400009352248e-05,114.281997680664,2.76962471008301,9.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,146.039993286133,2.0,11.0,1.40699994564056,147.120330810547,1.0,0.0,44.0800018310547,54.9918251037598,84.725715637207,1.78999996185303,0.180708363652229,21.9159641265869,2.63100004196167,-0.0550653375685215,27.559965133667,6.30603504180908,0.0523748993873596,0.352715224027634,15.4017524719238,0.0128718540072441,465.261535644531,5.0,8.82949256896973,2.0,19.7075996398926,-0.0866542011499405,0.224617183208466,286.406066894531,16.0,1.97964894771576,226.667770385742,6.44975185394287,9.0
+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%29,817.070007324219,5.0,17.0,-1.1570999622345,,1.0,0.0,99.1100006103516,,,1.78999996185303,0.426204115152359,36.5766868591309,-0.279000014066696,-0.297101676464081,26.9456043243408,27.2673110961914,,,28.0565242767334,0.0765573084354401,605.080078125,5.0,,6.0,35.7252006530762,-0.0230585914105177,,,33.0,1.33888041973114,,,6.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,135.039993286133,2.0,10.0,-0.506900012493134,156.53141784668,1.0,0.0,66.0500030517578,54.1875495910645,65.6508331298828,1.67999994754791,0.141451075673103,17.3999652862549,1.72000002861023,-0.0131359752267599,12.6833953857422,6.72203493118286,0.0495913922786713,0.492988258600235,11.6052093505859,-0.0162784922868013,167.102127075195,6.0,18.4763050079346,0.0,5.45039987564087,-0.00189536728430539,0.297909945249557,265.560638427734,15.0,0.256947606801987,189.645385742188,12.8512382507324,10.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,1543.0400390625,18.0,17.0,-1.71480000019073,513.866638183594,13.0,0.0,52.5999984741211,322.395660400391,71.2246704101562,2.55999994277954,0.536570012569427,45.1846199035645,3.34800004959106,-0.333994030952454,21.0978755950928,34.1713829040527,0.0320281088352203,0.204083532094955,18.9925518035889,0.121945731341839,661.895568847656,8.0,2.95253014564514,4.0,60.3731994628906,-0.032109722495079,0.169062048196793,527.075073242188,44.0,2.94053912162781,113.525047302246,3.0837287902832,3.0
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,310.010009765625,3.0,10.0,0.568400025367737,243.187805175781,2.0,1.0,20.2299995422363,87.8360443115234,42.619327545166,2.33999991416931,0.0771749913692474,23.3099308013916,2.92799997329712,-0.023088525980711,10.7744693756104,10.9320697784424,0.0470690317451954,0.461772978305817,10.3320922851562,-0.00986007321625948,300.1474609375,6.0,10.8493852615356,0.0,17.4664001464844,-0.0107394913211465,0.27928751707077,316.27685546875,20.0,0.323078572750092,117.998260498047,5.98070287704468,7.0
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,135.029998779297,2.0,10.0,0.236100003123283,204.113952636719,1.0,1.0,37.2999992370605,81.3941879272461,77.6220169067383,1.89999997615814,0.241023153066635,20.3079643249512,2.34699988365173,-0.0585552975535393,54.8070297241211,7.71403503417969,0.052302461117506,0.421178668737411,16.3168601989746,-0.000503496499732137,294.087585449219,5.0,11.4069499969482,1.0,17.4575996398926,-0.0858933553099632,0.255148530006409,303.620147705078,15.0,0.0557432100176811,194.654403686523,5.63876342773438,9.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,282.010009765625,7.0,6.0,-0.505599975585938,303.448272705078,3.0,2.0,20.2299995422363,113.965766906738,27.0863189697266,2.00999999046326,0.0898816660046577,19.3635158538818,1.47300004959106,-0.0312512777745724,7.77446889877319,13.118483543396,0.0507085993885994,0.580548107624054,6.33209180831909,-0.0216246005147696,96.9955673217773,2.0,19.5589542388916,1.0,29.3173007965088,0.00188035704195499,0.307953417301178,297.147735595703,19.0,0.255631357431412,72.1207504272461,13.7749977111816,2.0
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,13.0200004577637,4.0,3.0,0.577199995517731,121.625381469727,0.0,0.0,23.7900009155273,31.662239074707,36.1073417663574,1.46000003814697,0.172033786773682,8.13358592987061,0.26800000667572,-0.0367455296218395,12.0727415084839,3.26641392707825,0.0501590557396412,0.624770998954773,5.11792278289795,-0.0858949795365334,0.0,0.0,39.0469741821289,1.0,16.37619972229,0.0366236157715321,0.346915006637573,197.827850341797,6.0,0.3331598341465,138.700531005859,1.23283100128174,1.0
+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%29,690.039978027344,5.0,15.0,0.133300006389618,340.518249511719,4.0,0.0,51.0499992370605,160.421600341797,61.5231742858887,2.23000001907349,0.46699532866478,32.8678932189941,3.23600006103516,-0.338857740163803,17.6833953857422,21.5501041412354,0.0385388173162937,0.237805634737015,16.9928302764893,0.122897125780582,807.041687011719,7.0,2.19426870346069,2.0,32.0586013793945,0.0457232184708118,0.197957754135132,399.497741699219,30.0,0.0177688896656036,130.591903686523,0.560295403003693,11.0
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,234.009994506836,10.0,9.0,2.34270000457764,239.454315185547,3.0,0.0,3.24000000953674,98.7623291015625,71.3505783081055,2.33999991416931,0.137965649366379,22.9411373138428,0.866999983787537,-0.134289294481277,10.3599882125854,11.8188629150391,0.0514840818941593,0.301102817058563,9.49855613708496,0.106705017387867,309.803619384766,0.0,1.70269620418549,1.0,40.3272018432617,-0.0455887913703918,0.137648597359657,406.792602539062,19.0,5.48824310302734,172.993148803711,7.62789726257324,2.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,214.009994506836,7.0,6.0,0.222499996423721,234.228240966797,1.0,0.0,20.2299995422363,84.3289566040039,45.2919006347656,2.00999999046326,0.0844352319836617,18.0299301147461,0.763000011444092,-0.0301410686224699,7.77446889877319,10.9320697784424,0.0376661643385887,0.565056145191193,6.33209180831909,-0.0126671520993114,24.9295864105225,1.0,15.3036422729492,1.0,27.1746006011963,0.000635935924947262,0.317084610462189,319.296264648438,17.0,0.0495062507688999,125.800720214844,4.32798433303833,2.0
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,146.050003051758,3.0,11.0,-0.0522000007331371,161.013824462891,1.0,0.0,71.8399963378906,60.0875053405762,79.1775131225586,1.57000005245209,0.141901046037674,19.877965927124,1.74899995326996,0.00104137428570539,20.98166847229,6.4820351600647,0.0364608094096184,0.397027879953384,14.3910398483276,-0.0309521444141865,300.232696533203,6.0,7.49549293518066,1.0,12.72350025177,-0.0143632087856531,0.169525042176247,354.303283691406,16.0,0.00272484007291496,212.168472290039,1.08226084709167,10.0
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,850.059997558594,5.0,17.0,,,5.0,1.0,85.0800018310547,,,2.11999988555908,0.486093074083328,60.6614799499512,3.2720000743866,-0.320739209651947,23.7071685791016,23.1405181884766,,,18.6610164642334,0.322858929634094,1564.65380859375,3.0,,5.0,,-0.462005227804184,,,35.0,,,,8.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,124.040000915527,3.0,12.0,1.1327999830246,152.513519287109,1.0,0.0,23.7900009155273,57.4285621643066,84.3593368530273,1.89999997615814,0.354223430156708,19.5181713104248,3.6800000667572,-0.162616342306137,16.8661212921143,8.64182758331299,0.0365902781486511,0.264708876609802,13.9115409851074,0.0683749690651894,372.110565185547,4.0,14.2282838821411,1.0,12.6331996917725,-0.0366721227765083,0.431733995676041,322.796661376953,16.0,1.28323578834534,224.033813476562,0.0,8.0
+InChI%3D1S%2FC4H10O%2Fc1-3-4%282%295%2Fh4-5H%2C3H2%2C1-2H3,,5.0,4.0,-0.696099996566772,256.853698730469,1.0,,,89.575439453125,32.0449066162109,1.78999996185303,,14.5099296569824,0.741999983787537,,,10.9320697784424,0.0330721437931061,0.748528897762299,,,,,31.8692932128906,1.0,20.6714992523193,,0.400419503450394,282.605194091797,15.0,0.484555214643478,91.8873901367188,9.43387603759766,0.0
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,106.050003051758,3.0,10.0,-0.506900012493134,140.334579467773,1.0,0.0,78.9400024414062,44.425121307373,55.788745880127,1.46000003814697,0.2427788823843,16.0731716156006,1.35899996757507,-0.0477595590054989,13.0433835983276,6.94882822036743,0.0499187670648098,0.394323974847794,11.9375801086426,-0.119515009224415,187.234619140625,3.0,9.81493186950684,1.0,5.45039987564087,0.0470188111066818,0.271044045686722,227.914031982422,14.0,0.256947606801987,176.231155395508,0.562581956386566,10.0
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,352.029998779297,2.0,12.0,-0.296000003814697,274.911407470703,3.0,1.0,35.5299987792969,107.17227935791,44.8052558898926,2.11999988555908,0.480889290571213,24.9139308929443,1.55900001525879,-0.218632832169533,14.3234071731567,15.7220697402954,0.0466119050979614,0.325333058834076,13.6604595184326,-0.0136397518217564,447.932495117188,5.0,6.27248382568359,1.0,20.925500869751,-0.13214997947216,0.142002567648888,307.083374023438,22.0,0.0876159965991974,114.931549072266,2.26862096786499,10.0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,154.009994506836,0.0,7.0,0.439500004053116,206.337509155273,0.0,0.0,12.8900003433228,61.3024024963379,26.9646434783936,2.00999999046326,0.0623466782271862,16.3275508880615,1.89699995517731,-0.0310206096619368,7.35998821258545,8.97244930267334,0.0343008525669575,0.611802160739899,7.33237028121948,-0.00450927764177322,34.9419860839844,4.0,13.0638189315796,1.0,5.73250007629395,0.00400195550173521,0.195750147104263,275.744689941406,14.0,0.193160250782967,90.7601852416992,5.5991997718811,6.0
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,124.019996643066,2.0,9.0,0.287299990653992,206.294448852539,1.0,1.0,17.0699996948242,70.885986328125,47.1856803894043,2.00999999046326,0.223455205559731,17.0129642486572,2.61700010299683,-0.0562931932508945,11.2765130996704,7.62703514099121,0.0583287067711353,0.425883561372757,9.91387748718262,-0.016710078343749,129.838806152344,5.0,20.169994354248,1.0,7.16639995574951,-0.0964006707072258,0.218627825379372,256.926788330078,14.0,0.082541286945343,137.321136474609,9.74265480041504,8.0
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,115.040000915527,2.0,11.0,1.12489998340607,132.121353149414,1.0,1.0,37.2999992370605,50.6450462341309,96.2908630371094,1.78999996185303,0.278782159090042,22.6911716461182,2.78099989891052,-0.0536927655339241,99.0651168823242,7.91082811355591,0.0399751849472523,0.398048311471939,22.9695358276367,-0.0254748445004225,544.37060546875,5.0,10.9165334701538,1.0,26.0566997528076,-0.0775474831461906,0.242370620369911,297.499084472656,15.0,1.26540005207062,251.20085144043,2.91678357124329,9.0
+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-1,1086.02001953125,8.0,14.0,,,5.0,0.0,0.0,,,2.67000007629395,0.111471682786942,40.8294448852539,4.56099987030029,-0.0701149702072144,23.0727424621582,26.6905536651611,,,14.664740562439,0.000750403909478337,915.294860839844,5.0,,0.0,,0.0113037824630737,,,37.0,,,,6.0
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,473.010009765625,8.0,7.0,-1.83739995956421,352.431518554688,5.0,0.0,20.2299995422363,140.483306884766,18.4079303741455,2.11999988555908,0.0834003686904907,23.7906875610352,2.55800008773804,-0.0336307436227798,8.77446937561035,17.4913120269775,0.0414456091821194,0.561690390110016,7.33209180831909,-0.00744553282856941,142.963150024414,5.0,17.0360641479492,1.0,27.7334995269775,-0.000603174732532352,0.297695219516754,338.372619628906,24.0,3.37603878974915,46.1801109313965,8.90376949310303,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,61.0099983215332,0.0,5.0,-0.154100000858307,202.507553100586,0.0,0.0,13.1400003433228,55.4012298583984,19.4426612854004,1.78999996185303,0.168022021651268,11.8427581787109,1.01800000667572,-0.0895852074027061,5.77446889877319,8.47524166107178,0.0397721491754055,0.838823616504669,5.66418409347534,0.00557419145479798,0.0,2.0,24.5815162658691,1.0,1.61909997463226,0.0,0.210752800107002,244.271362304688,9.0,0.0237468108534813,71.0685577392578,6.10759115219116,5.0
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,199.050003051758,10.0,9.0,1.22920000553131,149.413619995117,2.0,0.0,20.2299995422363,46.9195556640625,51.6919021606445,1.46000003814697,0.504469215869904,17.1643447875977,2.16799998283386,-0.111231498420238,16.7826461791992,13.557656288147,0.0290703047066927,0.308400213718414,11.6592321395874,-0.275249153375626,101.58854675293,1.0,10.6185111999512,1.0,26.5454998016357,0.0797630771994591,0.268788844347,200.458358764648,18.0,1.5109326839447,164.610992431641,0.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,91.0199966430664,6.0,5.0,2.15729999542236,159.70930480957,2.0,1.0,0.0,54.5483360290527,62.1064529418945,1.67999994754791,0.0995632782578468,15.4007577896118,2.02500009536743,-0.0247477497905493,21.4255065917969,7.39924192428589,0.0257790964096785,0.340854078531265,8.90347480773926,-0.0502453856170177,31.3406753540039,1.0,20.9710292816162,0.0,29.4885005950928,0.0247305855154991,0.193016529083252,341.547637939453,12.0,4.65394306182861,181.838333129883,0.0,2.0
+InChI%3D1S%2FC4H10O%2Fc1-3-5-4-2%2Fh3-4H2%2C1-2H3,,5.0,4.0,0.55129998922348,299.490753173828,2.0,,,104.722671508789,17.5458354949951,1.78999996185303,,14.5099296569824,0.86599999666214,,,12.8480701446533,0.0307059455662966,0.820954620838165,,,,,9.5156011581421,1.0,21.6000995635986,,0.120676621794701,338.078247070312,15.0,0.303931683301926,50.178394317627,2.61889147758484,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.03000020980835,5.0,4.0,1.74279999732971,146.5947265625,0.0,1.0,0.0,56.9479827880859,93.9626922607422,1.35000002384186,0.0976628810167313,10.7267932891846,2.64199995994568,-0.0319355763494968,28.1382598876953,2.35320711135864,0.0458859764039516,0.384534329175949,9.85521221160889,-0.0436616763472557,0.0,0.0,32.2919883728027,0.0,25.2621994018555,0.0267658121883869,0.531400680541992,388.472229003906,6.0,3.03735184669495,241.877502441406,29.2791347503662,2.0
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,195.009994506836,6.0,5.0,-0.455799996852875,227.136291503906,2.0,0.0,17.0699996948242,68.9624862670898,23.2209148406982,1.89999997615814,0.121041670441628,16.2699298858643,1.00699996948242,-0.0234890133142471,6.77446889877319,11.8900699615479,0.0220023170113564,0.714009404182434,5.33209180831909,-0.0351916886866093,45.535831451416,2.0,31.8839912414551,1.0,24.1298999786377,-0.00172868056688458,0.308901399374008,258.962341308594,16.0,0.207753643393517,76.4808959960938,1.22403109073639,1.0
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,914.010009765625,11.0,10.0,-1.75629997253418,456.951782226562,8.0,0.0,9.22999954223633,237.952682495117,33.2165832519531,2.45000004768372,0.167645782232285,33.0714454650879,3.85800004005432,-0.0912995710968971,11.7744693756104,25.9665546417236,0.0264709871262312,0.484924793243408,10.6641836166382,-0.00174603227060288,285.322479248047,6.0,2.7344012260437,1.0,40.3105010986328,0.0073190163820982,0.0717489868402481,515.100341796875,33.0,3.08458971977234,63.7873725891113,1.10947692394257,0.0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,305.010009765625,8.0,7.0,1.0320999622345,254.624771118164,1.0,0.0,20.2299995422363,89.2307510375977,33.577564239502,2.11999988555908,0.0841188654303551,21.1235160827637,1.05999994277954,-0.0306092798709869,8.77446937561035,13.118483543396,0.0429200641810894,0.527730345726013,7.33209180831909,-0.0112728346139193,57.6082992553711,0.0,10.8660831451416,1.0,32.6320991516113,-8.96886267582886e-05,0.296375304460526,310.006469726562,20.0,1.06523036956787,95.8153915405273,5.88111686706543,2.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,,8.0,20.0,0.0930999964475632,423.251953125,5.0,,,242.182388305664,85.224006652832,1.57000005245209,,42.071102142334,3.60999989509583,,,27.094898223877,0.0490005351603031,0.18721716105938,,,,,1.02369260787964,6.0,55.1116981506348,,0.144377589225769,502.228668212891,33.0,0.00866760965436697,148.942413330078,1.00798666477203,11.0
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,744.02001953125,0.0,14.0,-0.349200010299683,327.032989501953,2.0,0.0,15.2700004577637,146.774353027344,54.6524353027344,2.45000004768372,0.163870394229889,32.228687286377,2.375,-0.0938497185707092,13.7199764251709,20.131311416626,0.0406483188271523,0.332853883504868,14.8309259414673,-0.0679421424865723,602.770568847656,5.0,4.04878616333008,2.0,29.7590007781982,0.0949346721172333,0.129535809159279,431.694091796875,29.0,0.121940642595291,121.772972106934,3.06905484199524,6.0
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,639.0,10.0,9.0,0.774200022220612,377.468505859375,7.0,2.0,0.0,192.15022277832,66.9813461303711,2.55999994277954,0.0027289274148643,29.60227394104,5.2979998588562,-0.000875590892974287,10.0,19.6777267456055,0.0300099831074476,0.154963120818138,9.0,-0.000432746193837374,278.591125488281,6.0,7.34418535232544,0.0,40.8443984985352,-1.97048047994031e-05,0.0855061486363411,509.049652099609,28.0,0.599385619163513,131.581161499023,2.11477661132812,2.0
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,319.010009765625,7.0,6.0,-0.200299993157387,298.138732910156,4.0,0.0,0.0,116.31120300293,35.885856628418,2.00999999046326,0.0292395427823067,22.2783088684082,3.80100011825562,-0.011964843608439,50.2580909729004,15.501690864563,0.0223824474960566,0.351452738046646,11.6526756286621,-0.0024591232649982,137.563430786133,4.0,28.7696399688721,0.0,30.8563995361328,-0.000189749858691357,0.111906878650188,390.124420166016,20.0,0.0401200912892818,91.9856719970703,2.62167024612427,0.0
+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,601.010009765625,4.0,17.0,0.0197000000625849,297.411437988281,2.0,0.0,20.2299995422363,145.999328613281,94.983657836914,3.0,0.0834354534745216,35.2035140991211,5.375,-0.0315709598362446,16.7744693756104,13.118483543396,0.04964404925704,0.324983388185501,17.3320922851562,-0.00842006411403418,1304.64587402344,10.0,5.53458452224731,1.0,12.631799697876,-0.00149355968460441,0.187145680189133,454.690002441406,28.0,0.000388090003980324,193.488739013672,3.58941960334778,6.0
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,234.009994506836,0.0,11.0,0.0,207.385635375977,0.0,0.0,12.8900003433228,66.0743942260742,35.4356575012207,2.33999991416931,0.0622410289943218,21.607551574707,3.02800011634827,-0.031163739040494,10.3599882125854,8.97244930267334,0.0401507765054703,0.456806927919388,11.3323707580566,-0.00377668882720172,288.971893310547,7.0,10.0501937866211,1.0,0.0,0.00322196097113192,0.149195104837418,296.605438232422,17.0,0.0,111.22078704834,4.1058235168457,10.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,1577.05004882812,17.0,16.0,-1.63800001144409,510.5634765625,12.0,0.0,54.5699996948242,325.818023681641,81.4222564697266,2.23000001907349,0.550389409065247,45.9614105224609,3.35999989509583,-0.579319775104523,25.7482891082764,43.7025871276855,0.0256802085787058,0.186916083097458,26.7372817993164,0.583196222782135,609.612976074219,6.0,0.191633686423302,4.0,60.3110008239746,-0.310027956962585,0.299379050731659,579.968322753906,44.0,2.68304395675659,127.590339660645,0.725660681724548,5.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,205.059997558594,3.0,13.0,0.548799991607666,153.238540649414,2.0,0.0,91.6399993896484,60.5229415893555,95.4696578979492,1.57000005245209,0.133698925375938,21.7287578582764,2.68199992179871,0.0242672506719828,16.8178520202637,9.0712423324585,0.019093532115221,0.194819450378418,15.5462341308594,-0.0137828672304749,442.694610595703,5.0,8.69408702850342,0.0,11.273699760437,-0.0253615994006395,0.202244848012924,394.958984375,19.0,0.301181435585022,241.720443725586,0.680555105209351,12.0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,139.020004272461,6.0,5.0,0.935800015926361,157.18115234375,3.0,0.0,0.0,45.1861343383789,37.4575119018555,1.67999994754791,0.0883312448859215,16.7343444824219,2.45600008964539,-0.0346587747335434,21.4255065917969,9.58565616607666,0.0215301904827356,0.421117931604385,8.90347480773926,-0.00149221054743975,73.07763671875,2.0,26.8406391143799,0.0,26.4787998199463,0.00894169975072145,0.121619291603565,287.478088378906,14.0,0.875721633434296,130.296936035156,2.91377663612366,0.0
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,282.010009765625,7.0,6.0,1.30229997634888,240.980712890625,1.0,0.0,17.0699996948242,303.969451904297,89.6418914794922,2.00999999046326,0.119342818856239,19.3635158538818,0.931999981403351,-0.0247023515403271,7.77446889877319,14.0764837265015,0.0358361564576626,0.231465891003609,6.33209180831909,-0.0298556350171566,0.0,0.0,1.75202894210815,1.0,29.8971996307373,-0.00511342333629727,0.155736416578293,579.257446289062,19.0,1.69598531723022,142.881896972656,0.323248237371445,1.0
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,328.010009765625,2.0,9.0,-0.442999988794327,256.540191650391,1.0,0.0,26.0200004577637,89.3282928466797,31.917652130127,2.23000001907349,0.0269772820174694,22.5147228240967,2.86899995803833,-0.0086592398583889,9.35998821258545,11.3652772903442,0.0416782312095165,0.469004660844803,9.16618537902832,-0.00447222637012601,179.046585083008,6.0,9.4206895828247,1.0,14.5726003646851,-0.000343370455084369,0.192444369196892,328.117340087891,20.0,0.19624899327755,91.663688659668,4.55527210235596,7.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,91.0199966430664,6.0,5.0,2.02369999885559,140.218765258789,2.0,0.0,0.0,42.4359703063965,49.155689239502,1.67999994754791,0.0975742936134338,15.4007577896118,1.47800004482269,-0.048042967915535,21.4255065917969,7.39924192428589,0.0254954006522894,0.359045296907425,8.90347480773926,0.0221733059734106,31.1350059509277,0.0,24.2439231872559,0.0,29.5827007293701,-0.0470553115010262,0.152107939124107,302.641143798828,12.0,4.09536170959473,162.42236328125,0.487926125526428,2.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,282.010009765625,7.0,6.0,-0.970300018787384,317.737670898438,4.0,1.0,17.0699996948242,120.891273498535,23.8700313568115,2.00999999046326,0.132066652178764,19.3635158538818,2.29399991035461,-0.0442661456763744,7.77446889877319,14.0764837265015,0.0421933047473431,0.577871263027191,6.33209180831909,-0.0192883871495724,86.8716125488281,4.0,31.3837223052979,1.0,25.4766006469727,-0.00233784900046885,0.228377759456635,326.165924072266,19.0,0.941482067108154,62.737434387207,14.0483293533325,1.0
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,282.010009765625,7.0,6.0,0.353799998760223,252.255233764648,2.0,0.0,17.0699996948242,79.7548065185547,20.2068328857422,2.00999999046326,0.121032923460007,19.3635158538818,1.51499998569489,-0.0235174670815468,7.77446889877319,14.0764837265015,0.0229880642145872,0.637060701847076,6.33209180831909,-0.035226259380579,106.046325683594,1.0,26.2707252502441,1.0,29.5874004364014,-0.00155618379358202,0.276179373264313,274.929718017578,19.0,0.125174432992935,63.9118728637695,1.09436905384064,1.0
+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%2C9H2,1336.06005859375,0.0,28.0,-1.43060004711151,337.752502441406,2.0,0.0,93.0599975585938,221.383666992188,208.245758056641,2.89000010490417,0.697402358055115,48.9206886291504,2.73000001907349,-0.308817625045776,29.6468143463135,23.2393112182617,0.0493012331426144,0.168771281838417,30.6567363739014,0.150696888566017,2482.31469726562,13.0,6.61362600326538,4.0,36.617000579834,-0.282321721315384,0.118887647986412,400.310272216797,41.0,2.04661631584167,317.708740234375,3.28271579742432,9.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,352.029998779297,5.0,12.0,-0.198699995875359,270.4384765625,3.0,0.0,46.5299987792969,113.10604095459,61.8120231628418,2.11999988555908,0.351144760847092,24.9139308929443,2.4539999961853,-0.173098862171173,14.3234071731567,13.8060703277588,0.0384701490402222,0.307228475809097,13.3283681869507,0.0645662099123001,444.520233154297,5.0,10.4731731414795,2.0,18.8467998504639,-0.16552560031414,0.252720803022385,337.742645263672,22.0,0.0394816882908344,147.793594360352,1.85976850986481,10.0
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,443.059997558594,0.0,15.0,-0.431100010871887,297.896453857422,0.0,0.0,58.439998626709,122.896713256836,47.2994918823242,1.67999994754791,0.551406621932983,29.4191017150879,-0.625,-0.443573385477066,16.9888896942139,23.8208980560303,0.0364537723362446,0.190361648797989,17.4922218322754,0.351125091314316,873.015502929688,1.0,2.41084361076355,6.0,34.872200012207,-0.271142333745956,0.189274147152901,316.656829833984,24.0,0.185847207903862,114.651977539062,0.708337604999542,6.0
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,31.0699996948242,10.0,9.0,1.68550002574921,54.2043190002441,2.0,0.0,20.2299995422363,15.6963586807251,68.1588439941406,1.01999998092651,0.700770199298859,10.7575855255127,2.38800001144409,-0.209085613489151,19.7867336273193,9.40441417694092,0.0309234857559204,0.272291779518127,12.8228025436401,-0.163278713822365,74.4488525390625,1.0,7.64599657058716,1.0,18.8316993713379,-0.229183882474899,0.306040614843369,227.402084350586,12.0,2.84091019630432,235.373306274414,0.0,0.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,352.029998779297,3.0,12.0,-0.454100012779236,245.013656616211,3.0,1.0,46.5299987792969,96.6602478027344,58.9776000976562,2.11999988555908,0.383162140846252,24.9139308929443,1.46300005912781,-0.139907449483871,14.3234071731567,13.8060703277588,0.0426124110817909,0.315129160881042,13.3283681869507,-0.0914077833294868,434.857788085938,5.0,11.7027759552002,1.0,20.4680995941162,0.104353085160255,0.192031294107437,291.848358154297,22.0,0.206206813454628,149.495971679688,2.66782283782959,10.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,140.020004272461,0.0,8.0,-0.00559999980032444,166.86408996582,0.0,0.0,26.0200004577637,54.1990509033203,51.3021965026855,1.89999997615814,0.0737106055021286,17.8407573699951,1.86199998855591,-0.0153097324073315,16.0727424621582,6.31924200057983,0.041968934237957,0.479131400585175,10.1179227828979,-0.0358953177928925,82.1770858764648,6.0,8.60806655883789,1.0,9.83769989013672,0.0148810157552361,0.197765305638313,306.843566894531,14.0,3.13599994115066e-05,157.945465087891,6.12496328353882,7.0
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,694.0,0.0,12.0,-0.850000023841858,308.337097167969,0.0,0.0,0.0,98.4365539550781,3.48387145996094,2.55999994277954,0.0,28.2686882019043,4.76599979400635,0.0,10.0,17.4913120269775,0.0267932713031769,0.106487363576889,12.0,0.0,195.138717651367,6.0,0.200933039188385,0.0,40.4035987854004,0.0,0.0676003396511078,319.249786376953,26.0,0.722500026226044,10.9126815795898,1.4849898815155,0.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,535.090026855469,9.0,18.0,3.52810001373291,335.668762207031,6.0,0.0,82.4800033569336,194.05387878418,140.158676147461,1.46000003814697,0.628862202167511,39.7507247924805,4.21600008010864,-0.456081628799438,55.5998229980469,26.6932773590088,0.0298368576914072,0.203916251659393,38.3745613098145,0.32477480173111,1389.486328125,3.0,0.975626945495605,3.0,56.3139991760254,-0.257371574640274,0.197927236557007,550.429565429688,29.0,12.4474897384644,242.442428588867,1.04673397541046,11.0
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,252.020004272461,3.0,9.0,-0.138400003314018,279.387145996094,1.0,0.0,22.0,92.3755493164062,16.944860458374,2.00999999046326,0.219440430402756,20.8899307250977,0.950999975204468,-0.0867044627666473,10.1344566345215,13.8700704574585,0.0369124077260494,0.497509658336639,9.83064746856689,-0.0702313110232353,197.239624023438,3.0,1.05500662326813,1.0,19.3651008605957,0.0874496176838875,0.243415161967278,293.287445068359,18.0,0.0191545598208904,51.2492332458496,1.46212005615234,7.0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,639.02001953125,10.0,9.0,0.256999999284744,355.5234375,7.0,0.0,50.5999984741211,161.520370483398,44.8836517333984,2.11999988555908,0.0553007423877716,31.8822746276855,3.71399998664856,-0.0339591838419437,22.2555065155029,24.2377262115479,0.0252974350005388,0.287759810686111,15.6791410446167,0.00485041877254844,381.743591308594,4.0,4.96610546112061,0.0,48.0512008666992,0.0015949261141941,0.0660388022661209,454.317108154297,28.0,0.0660490021109581,98.7936630249023,0.88385272026062,0.0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,88.0199966430664,0.0,8.0,1.77760004997253,111.70482635498,0.0,0.0,0.0,35.425479888916,65.1489639282227,1.89999997615814,0.0584794096648693,19.3271713256836,3.66400003433228,-0.0120980674400926,94.5161819458008,6.95282793045044,0.0223224088549614,0.248176291584969,19.3053512573242,-0.0288380198180676,115.925437927246,6.0,17.9982891082764,0.0,17.1982002258301,0.0120980674400926,0.183937773108482,317.134735107422,12.0,3.15986180305481,205.429916381836,0.902396857738495,6.0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,149.009994506836,5.0,4.0,0.375699996948242,257.619110107422,2.0,0.0,0.0,90.5401306152344,32.976692199707,1.78999996185303,0.0292395427823067,16.091136932373,2.66300010681152,-0.0119648426771164,48.2580909729004,11.1288633346558,0.0220780167728662,0.475564211606979,9.6526756286621,-0.00245911232195795,32.4839515686035,2.0,39.5224838256836,0.0,25.0331993103027,-0.000189699014299549,0.151424869894981,351.449615478516,14.0,0.141150489449501,93.8305053710938,3.58431649208069,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,199.029998779297,2.0,10.0,0.595399975776672,189.179779052734,1.0,0.0,45.8199996948242,67.7090530395508,60.389461517334,1.89999997615814,0.0652766823768616,19.6915512084961,3.21700000762939,0.00701470160856843,11.9089260101318,8.90844917297363,0.0251937303692102,0.243740737438202,11.2731170654297,-0.0229603238403797,218.361679077148,5.0,10.9189157485962,0.0,8.38790035247803,-0.0154755124822259,0.243635922670364,357.908538818359,17.0,0.354501157999039,168.728759765625,1.4711080789566,9.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,86.0500030517578,0.0,11.0,2.22729992866516,93.2645950317383,0.0,0.0,26.0200004577637,34.4066963195801,101.691505432129,1.57000005245209,0.223986685276031,22.3803787231445,2.15000009536743,-0.0123195918276906,42.2110023498535,4.29962110519409,0.0261619705706835,0.366767317056656,18.9731349945068,-0.0967201963067055,541.991394042969,6.0,6.26526975631714,1.0,26.6844997406006,-0.0473775267601013,0.152148872613907,351.832489013672,14.0,4.96086549758911,275.650299072266,3.3860399723053,7.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,217.020004272461,2.0,9.0,-0.512099981307983,238.541168212891,1.0,0.0,29.4599990844727,81.9223022460938,36.0221748352051,2.00999999046326,0.249281093478203,19.2583446502686,1.38900005817413,-0.111612625420094,10.5489377975464,10.6616563796997,0.0593662187457085,0.433552473783493,9.99627590179443,-0.0094042494893074,163.389038085938,6.0,14.8411922454834,0.0,9.8803997039795,-0.0589460916817188,0.262060046195984,250.518020629883,17.0,0.262246400117874,104.889289855957,10.0641212463379,8.0
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,149.020004272461,5.0,4.0,-1.19770002365112,261.296417236328,1.0,0.0,46.25,90.8125076293945,29.9756736755371,1.57000005245209,0.11703085154295,13.1831369400024,-0.814999997615814,-0.0255871210247278,6.13445711135864,9.17886257171631,0.0533077605068684,0.517098367214203,4.49827718734741,-0.0567383207380772,0.0,1.0,11.9872694015503,2.0,20.7954998016357,0.0238100159913301,0.277611494064331,262.201721191406,14.0,1.43448531627655,86.249526977539,6.10448694229126,0.0
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,4.03000020980835,4.0,3.0,0.718400001525879,46.9611167907715,0.0,0.0,0.0,15.9971179962158,100.042602539062,1.24000000953674,0.031667448580265,18.4767932891846,3.68799996376038,-0.0237505864351988,335.915985107422,11.8632068634033,0.0111469654366374,0.333333343267441,31.6977596282959,0.00791686214506626,0.0,0.0,28.8500194549561,0.0,45.6068992614746,0.0,0.640204966068268,340.646026611328,5.0,0.51609855890274,293.684906005859,10.8318672180176,0.0
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,358.010009765625,7.0,6.0,-0.0496999993920326,294.267486572266,2.0,0.0,9.22999954223633,96.4877853393555,11.0249967575073,2.00999999046326,0.159664884209633,20.6971015930176,1.78600001335144,-0.0676874592900276,7.77446889877319,17.2208976745605,0.0252719726413488,0.706711530685425,6.66418409347534,-0.0312090422958136,115.01490020752,2.0,4.22653150558472,1.0,32.0097007751465,0.0148746417835355,0.111853905022144,321.910858154297,21.0,0.00247009005397558,33.6239280700684,1.22979545593262,0.0
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,305.019989013672,8.0,7.0,-0.594299972057343,282.777252197266,4.0,0.0,26.2999992370605,99.3542861938477,24.093786239624,1.89999997615814,0.270854264497757,20.1655158996582,1.59099996089935,-0.165358111262321,9.54893779754639,15.9924840927124,0.0296600107103586,0.432473361492157,7.99627590179443,0.0505840703845024,118.581977844238,2.0,3.69490504264832,2.0,28.1501998901367,-0.0157024636864662,0.353728055953979,284.664154052734,20.0,0.35319247841835,68.5745391845703,2.73657035827637,3.0
+InChI%3D1S%2FC3H6O3%2Fc1-4-2-6-3-5-1%2Fh1-3H2,,0.0,6.0,-0.445800006389618,163.708190917969,0.0,,,39.0853309631348,17.9162330627441,1.46000003814697,,11.6867580413818,-0.158999994397163,,,12.3072423934937,0.0638867616653442,0.333333343267441,,,,,8.79996871948242,3.0,17.5590000152588,,0.154893800616264,163.708190917969,12.0,0.198737636208534,75.0418090820312,0.789134621620178,0.0
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,768.02001953125,6.0,12.0,-1.78340005874634,348.753814697266,5.0,0.0,26.2999992370605,149.028656005859,33.5716819763184,2.33999991416931,0.2642782330513,31.2062740325928,3.31299996376038,-0.152339711785316,13.5489377975464,22.5517253875732,0.0273351781070232,0.347093939781189,12.9962759017944,0.0612950883805752,370.085113525391,8.0,4.73483896255493,2.0,37.6071014404297,-0.0332842506468296,0.291010826826096,355.389495849609,30.0,3.18051552772522,78.5637741088867,1.63818979263306,3.0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,907.02001953125,7.0,14.0,-1.99310004711151,397.845642089844,6.0,0.0,35.25,195.547027587891,46.0397872924805,2.55999994277954,0.190796107053757,35.6910667419434,3.80999994277954,-0.086595855653286,15.1344566345215,22.0269336700439,0.0390676371753216,0.330033451318741,14.8303689956665,-0.0108060631901026,499.203460693359,10.0,3.43062686920166,1.0,28.0984992980957,-0.00032032627495937,0.11857133358717,460.680023193359,33.0,3.97244763374329,93.6691818237305,2.84075307846069,8.0
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,233.020004272461,0.0,8.0,0.776199996471405,272.490295410156,0.0,0.0,26.0300006866455,96.2717361450195,28.5515289306641,1.89999997615814,0.220897287130356,21.1303081512451,1.61300003528595,-0.134950071573257,9.13445663452148,16.787691116333,0.0303708147257566,0.474806219339371,8.99655437469482,0.0118523733690381,54.8212890625,2.0,7.92385768890381,2.0,18.9827995300293,0.00971398036926985,0.165455833077431,327.808471679688,17.0,0.602486431598663,80.8130722045898,2.87327408790588,0.0
+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,989.02001953125,2.0,22.0,-0.959200024604797,355.616088867188,3.0,0.0,26.8799991607666,202.246109008789,121.196754455566,3.22000002861023,0.118118911981583,46.1138954162598,6.92700004577637,-0.0142356837168336,26.4248828887939,24.8361053466797,0.040997963398695,0.258827358484268,29.1717700958252,-0.0359519273042679,2042.57165527344,18.0,7.6290979385376,1.0,6.97349977493286,-0.00901790522038937,0.142039716243744,539.244750976562,35.0,0.920064628124237,213.104293823242,1.81012058258057,20.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,397.029998779297,5.0,12.0,-0.488299995660782,292.398284912109,3.0,0.0,52.3199996948242,125.165542602539,58.0743179321289,2.11999988555908,0.293641000986099,25.8787231445312,1.74699997901917,-0.176302328705788,13.9089260101318,14.2392768859863,0.0434231422841549,0.284440249204636,13.1624612808228,0.0680973082780838,414.201385498047,5.0,1.54720222949982,3.0,20.5042991638184,-0.0145328585058451,0.267242729663849,362.686004638672,23.0,0.23843689262867,135.666976928711,1.89939963817596,10.0
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,310.019989013672,4.0,10.0,-0.591199994087219,261.877105712891,3.0,0.0,29.4599990844727,96.5393981933594,39.3589248657227,2.11999988555908,0.265333712100983,22.3519306182861,1.85399997234344,-0.10522285848856,11.5489377975464,12.8480701446533,0.0575064942240715,0.401069730520248,10.9962759017944,-0.113776929676533,228.256210327148,6.0,14.6887063980103,1.0,13.608099937439,0.110775224864483,0.213947087526321,292.806365966797,20.0,0.349517434835434,106.766792297363,7.18934774398804,7.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,29.0300006866455,5.0,4.0,1.95550000667572,146.848968505859,1.0,0.0,0.0,53.7230682373047,80.1150512695312,1.35000002384186,0.152642473578453,12.0603790283203,2.15799999237061,-0.0496864542365074,28.1382598876953,4.53962087631226,0.0347721725702286,0.371445685625076,9.85521221160889,-0.0685682073235512,0.0,0.0,25.9774417877197,0.0,25.7096996307373,0.0419334247708321,0.390548408031464,365.838928222656,8.0,3.8239803314209,218.989944458008,9.997727394104,0.0
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,369.010009765625,2.0,9.0,-0.333099991083145,271.636627197266,0.0,0.0,20.2299995422363,104.253684997559,43.0474662780762,2.23000001907349,0.084070049226284,22.8835163116455,1.35000002384186,-0.0306271184235811,9.77446937561035,13.118483543396,0.0420013591647148,0.507853507995605,9.33209228515625,-0.0111814392730594,151.304702758789,5.0,9.87829113006592,1.0,30.2702007293701,-6.87151405145414e-05,0.285227626562119,344.614379882812,21.0,0.110955610871315,112.161689758301,5.62835931777954,2.0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,628.030029296875,7.0,13.0,-0.861000001430511,288.472747802734,5.0,0.0,43.7000007629395,121.758857727051,56.3934898376465,2.23000001907349,0.27596241235733,30.3058948516846,1.18799996376038,-0.116349048912525,14.9089260101318,18.3781051635742,0.0460823476314545,0.296659052371979,14.1627397537231,-0.139191865921021,656.775146484375,6.0,7.1727876663208,3.0,26.8759994506836,0.190722957253456,0.157797455787659,343.731719970703,28.0,0.7413210272789,133.608215332031,2.41912651062012,7.0
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,486.0,2.0,10.0,0.61379998922348,320.260894775391,2.0,0.0,0.0,129.398239135742,33.8501586914062,2.55999994277954,0.0,26.9351024627686,5.84600019454956,0.0,10.0,15.3048982620239,0.027699202299118,0.119644358754158,10.0,0.0,336.254516601562,6.0,2.79188919067383,0.0,20.701000213623,0.0,0.12166415899992,404.040100097656,24.0,0.376750439405441,83.7792053222656,1.45069718360901,6.0
+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-,466.029998779297,2.0,16.0,-0.460299998521805,285.185791015625,2.0,0.0,44.9500007629395,139.740493774414,100.357643127441,2.45000004768372,0.176250591874123,30.7899303436279,4.92600011825562,-0.0195162538439035,16.4944458007812,12.2520704269409,0.0497427061200142,0.348272353410721,17.024450302124,-0.0604545027017593,586.196228027344,12.0,12.2194700241089,2.0,2.56459999084473,-0.010236294940114,0.210458964109421,416.419769287109,25.0,0.211876094341278,204.812301635742,8.1010627746582,15.0
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,106.029998779297,2.0,10.0,1.29620003700256,147.288131713867,1.0,1.0,17.0699996948242,54.2558250427246,81.4370956420898,1.89999997615814,0.217710375785828,20.1491718292236,2.63899993896484,-0.0544890984892845,26.1999759674072,6.17082786560059,0.0382520519196987,0.454972088336945,14.2355670928955,-0.00707135815173388,296.342407226562,5.0,20.9127407073975,1.0,17.5251007080078,-0.085567444562912,0.232139989733696,322.400329589844,14.0,1.68013441562653,221.077072143555,10.0819759368896,8.0
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,305.029998779297,7.0,6.0,0.697300016880035,,3.0,0.0,3.24000000953674,,,1.67999994754791,0.140168607234955,22.9283084869385,1.69799995422363,-0.0810559466481209,23.7854957580566,17.0316905975342,,,8.45029354095459,0.0127998143434525,115.966453552246,1.0,,1.0,32.2430000305176,-0.0405138731002808,,,21.0,0.486227303743362,,,0.0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,520.02001953125,4.0,13.0,0.386500000953674,282.883422851562,3.0,3.0,20.3099994659424,116.130310058594,52.3992729187012,2.45000004768372,0.23188816010952,29.9303092956543,2.52900004386902,-0.120174773037434,14.1344566345215,17.1496906280518,0.0394400246441364,0.335459798574448,13.8306474685669,-0.00537431705743074,567.505798339844,5.0,18.0561408996582,2.0,30.828800201416,0.0156506579369307,0.160438537597656,352.133361816406,26.0,0.149382248520851,127.640113830566,1.90218198299408,11.0
+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%2C1-3H3,919.070007324219,9.0,18.0,1.08689999580383,459.442352294922,7.0,0.0,105.870002746582,273.709869384766,81.2006225585938,1.89999997615814,0.502612054347992,43.3334808349609,2.77699995040894,-0.361827284097672,39.0037956237793,35.0505180358887,0.0300002694129944,0.225085705518723,38.0829467773438,0.299610018730164,1276.9013671875,6.0,1.11537230014801,3.0,53.8424987792969,-0.204563289880753,0.217419430613518,524.099731445312,35.0,1.18135166168213,136.301284790039,0.239545419812202,13.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,4.0,11.0,-0.532000005245209,222.942474365234,1.0,0.0,52.8199996948242,77.0459289550781,42.3841705322266,2.00999999046326,0.233823359012604,22.7851371765137,1.66600000858307,-0.101875349879265,12.9089260101318,11.158863067627,0.0548297055065632,0.321144431829453,11.9965543746948,-0.0443029291927814,362.627777099609,6.0,6.6307258605957,2.0,16.4654006958008,0.0659003406763077,0.196444407105446,229.517852783203,20.0,0.28302401304245,122.644134521484,4.18495988845825,10.0
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,817.059997558594,5.0,16.0,,,4.0,0.0,100.099998474121,,,2.00999999046326,0.345757186412811,60.9994812011719,2.61400008201599,-0.207821100950241,28.0604515075684,23.3225193023682,,,18.9987106323242,0.177105411887169,1581.49328613281,3.0,,4.0,,-0.282187759876251,,,34.0,,,,8.0
+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%29,394.049987792969,6.0,14.0,1.61870002746582,228.359069824219,2.0,0.0,35.8300018310547,104.212455749512,104.046043395996,1.89999997615814,0.311662077903748,29.869930267334,3.28600001335144,-0.225514128804207,30.9199523925781,15.0720701217651,0.035719707608223,0.294774770736694,19.0664920806885,0.166199326515198,714.386352539062,6.0,10.0402421951294,3.0,33.6021003723145,-0.125528410077095,0.19381158053875,383.459655761719,24.0,2.62018966674805,227.994415283203,3.61008262634277,10.0
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,385.010009765625,8.0,7.0,-1.03180003166199,286.100646972656,4.0,0.0,17.0699996948242,105.813499450684,30.9733791351318,2.11999988555908,0.121041655540466,22.4571018218994,2.14499998092651,-0.0234891343861818,8.77446937561035,16.2628974914551,0.0223352462053299,0.569150924682617,7.33209180831909,-0.0351925380527973,139.993743896484,4.0,26.9551887512207,1.0,29.9531002044678,-0.00172985868994147,0.24625052511692,322.486755371094,22.0,1.06461119651794,83.7464447021484,0.975775122642517,1.0
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,419.010009765625,2.0,11.0,0.380499988794327,263.816925048828,2.0,1.0,17.0699996948242,96.8140335083008,37.8561248779297,2.45000004768372,0.130902960896492,26.4035167694092,4.48000001907349,-0.0452884621918201,11.7744693756104,14.0764837265015,0.0356511548161507,0.424511551856995,11.3320922851562,-0.0154840378090739,365.826873779297,4.0,19.9478511810303,1.0,20.5617008209229,-0.00440491642802954,0.213705137372017,319.984191894531,23.0,0.144780248403549,103.157417297363,3.33348631858826,8.0
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,106.040000915527,2.0,10.0,0.433099985122681,133.595108032227,1.0,0.0,45.8199996948242,43.7688369750977,63.5680198669434,1.67999994754791,0.151175886392593,16.4881725311279,2.64199995994568,-0.0157660096883774,13.4109706878662,6.83182811737061,0.0284137222915888,0.365022003650665,11.8549022674561,-0.0167743638157845,153.523284912109,6.0,17.1284503936768,0.0,3.75830006599426,-0.00121164368465543,0.224032253026962,280.698608398438,14.0,0.187575608491898,194.027923583984,1.50773954391479,9.0
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,9.0600004196167,10.0,9.0,3.6340000629425,5.03178405761719,1.0,0.0,0.0,1.82260429859161,129.379501342773,1.24000000953674,0.195325762033463,20.1200008392334,4.4520001411438,-0.0433839522302151,56.2765197753906,2.51999998092651,0.0026447307318449,0.183313235640526,20.7104244232178,-0.0667404532432556,542.155151367188,0.0,10.3569049835205,0.0,50.6963996887207,-0.00285590719431639,0.289203733205795,362.218292236328,10.0,13.2059564590454,357.1865234375,0.591179370880127,4.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,842.059997558594,14.0,13.0,3.03049993515015,416.838104248047,9.0,0.0,110.959999084473,221.848785400391,61.4073333740234,1.67999994754791,0.323851048946381,40.6830673217773,4.16699981689453,-0.247291162610054,39.5826110839844,33.2229347229004,0.0236366335302591,0.313799649477005,35.3139381408691,0.179173097014427,950.176452636719,0.0,2.46651744842529,2.0,72.6323013305664,-0.112907931208611,0.213161021471024,520.571716308594,33.0,9.18393039703369,115.380012512207,0.187882915139198,4.0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,790.010009765625,0.0,12.0,1.31089997291565,321.632446289062,0.0,0.0,9.22999954223633,112.976997375488,10.4074220657349,2.45000004768372,0.154349341988564,30.4042739868164,2.59500002861023,-0.0509550981223583,11.7744693756104,21.5937252044678,0.0248664133250713,0.588961839675903,12.6641836166382,-0.0452691540122032,359.346008300781,4.0,3.70682525634766,1.0,44.032600402832,0.0132318278774619,0.106841154396534,344.967346191406,29.0,1.71845877170563,29.6287288665771,0.0,0.0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,519.02001953125,3.0,16.0,-0.703700006008148,295.004150390625,3.0,1.0,20.3099994659424,137.078369140625,78.8360290527344,2.67000007629395,0.212159603834152,32.1167221069336,4.7020001411438,-0.163832396268845,16.1344566345215,14.9632768630981,0.0521321557462215,0.281295627355576,16.8306484222412,0.0865716189146042,989.300842285156,12.0,11.60791015625,2.0,8.79389953613281,-0.0127397673204541,0.196526169776917,423.400024414062,26.0,0.495193690061569,169.661758422852,6.92214059829712,15.0
+InChI%3D1S%2FC7H5NO3S.Na.O%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%3B%3B%2Fh1-4H%2C%28H%2C8%2C9%29%3B%3B%2Fq%3B%2B1%3B%2Fp-1,,0.0,13.0,,,0.0,,,,,1.46000003814697,,47.1287574768066,,,,13.3972415924072,,,,,,,,5.0,,,,,20.0,,,,12.0
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,1365.01000976562,13.0,12.0,-3.56699991226196,484.362243652344,10.0,0.0,26.0200004577637,263.034545898438,31.8724002838135,2.67000007629395,0.0296331718564034,40.2234115600586,5.33599996566772,-0.0120891109108925,13.3599882125854,28.8565883636475,0.0313206687569618,0.357797801494598,12.1661853790283,-0.00252518872730434,440.006530761719,10.0,8.75709056854248,1.0,43.9490013122559,-0.000196016044355929,0.128179311752319,518.578369140625,40.0,12.7234888076782,58.691104888916,2.90080761909485,0.0
+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%2Fs1,2454.02001953125,3.0,24.0,1.37730002403259,489.882446289062,2.0,2.0,37.2999992370605,295.888427734375,68.926155090332,3.44000005722046,0.194334834814072,56.807788848877,6.11299991607666,-0.09685567766428,23.5489387512207,33.7542114257812,0.0307372659444809,0.237873703241348,24.6641845703125,0.0181352011859417,3375.8896484375,6.0,6.28661823272705,2.0,90.3136978149414,-0.00550732528790832,0.190481677651405,524.47216796875,52.0,1.89695525169373,114.116371154785,2.97722482681274,4.0
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,328.010009765625,2.0,9.0,0.746399998664856,286.157745361328,1.0,0.0,12.8900003433228,100.432312011719,22.7464561462402,2.23000001907349,0.0622902475297451,22.5147228240967,2.57800006866455,-0.0311148185282946,9.35998821258545,13.3452768325806,0.0302094370126724,0.522183895111084,9.33237075805664,-0.0041084922850132,174.719146728516,4.0,11.4270315170288,1.0,16.0830001831055,0.00362364947795868,0.167834520339966,329.085174560547,20.0,0.5571129322052,64.8105621337891,3.42324161529541,6.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,109.019996643066,4.0,3.0,-0.377700001001358,214.095748901367,0.0,0.0,29.2600002288818,51.8336524963379,6.78118228912354,1.46000003814697,0.0596734099090099,11.0543441772461,-1.38499999046326,-0.0337235257029533,4.71997594833374,8.74565601348877,0.052670419216156,0.515679061412811,3.69235849380493,0.0038868214469403,0.0,0.0,8.44452953338623,2.0,19.5755004882812,0.0,0.263350993394852,214.095748901367,12.0,0.142657294869423,28.0092620849609,6.19871854782104,2.0
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,535.010009765625,10.0,9.0,1.54330003261566,331.510620117188,3.0,0.0,20.2299995422363,145.247100830078,46.7170143127441,2.33999991416931,0.0844341218471527,27.3106880187988,2.40899991989136,-0.0301464945077896,10.7744693756104,17.4913120269775,0.0427199564874172,0.458809375762939,9.33209228515625,-0.0126842586323619,276.602081298828,2.0,12.6613130569458,1.0,41.535701751709,0.000686282524839044,0.257470935583115,388.175689697266,26.0,2.38177490234375,106.626480102539,5.75843858718872,2.0
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,268.0,0.0,8.0,1.28400003910065,238.298706054688,0.0,0.0,0.0,80.1531066894531,32.9819869995117,2.33999991416931,0.0,20.7479305267334,4.70800018310547,0.0,8.0,10.9320697784424,0.0301497839391232,0.148478701710701,8.0,0.0,81.6880569458008,4.0,2.7082839012146,0.0,11.0041999816895,0.0,0.149769186973572,336.355590820312,18.0,1.64865601062775,98.0568923950195,3.19061279296875,6.0
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,443.019989013672,2.0,15.0,-0.521200001239777,277.976287841797,2.0,0.0,36.2799987792969,120.304946899414,67.0009384155273,2.55999994277954,0.0814065262675285,31.4899291992188,3.40799999237061,0.00054282828932628,20.9022216796875,15.3100700378418,0.0420047491788864,0.311061859130859,20.8959693908691,-0.0318547785282135,1030.66931152344,12.0,10.8164587020874,1.0,9.16520023345947,-0.00951485335826874,0.106447644531727,398.015808105469,24.0,0.271649450063705,154.812194824219,4.18063497543335,14.0
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,374.019989013672,2.0,11.0,0.0253999996930361,247.906509399414,2.0,1.0,20.3099994659424,89.0975799560547,40.0707244873047,2.23000001907349,0.22463196516037,25.0767230987549,2.0460000038147,-0.107130214571953,12.1344566345215,14.9632768630981,0.0400830656290054,0.380082637071609,11.8306474685669,-0.00211559399031103,355.121734619141,5.0,17.8709564208984,2.0,20.5853004455566,0.0062919189222157,0.191340863704681,307.816192626953,22.0,0.000645159976556897,111.49341583252,2.97861909866333,9.0
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,373.010009765625,0.0,15.0,-0.154100000858307,227.66584777832,0.0,0.0,13.1400003433228,83.4519577026367,50.910285949707,2.67000007629395,0.158970788121223,27.2563438415527,4.27400016784668,-0.067572645843029,13.7744693756104,10.6616563796997,0.0386458300054073,0.432092308998108,15.6641836166382,-0.0196494478732347,757.345520019531,10.0,9.20451259613037,0.0,1.61909997463226,0.00585023313760757,0.126548081636429,345.252349853516,21.0,0.0237468108534813,138.888702392578,0.787993729114532,13.0
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,226.020004272461,5.0,4.0,,,0.0,0.0,0.0,,,1.67999994754791,0.116607010364532,18.3215160369873,0.38400000333786,-0.0932856053113937,14.0727415084839,15.7584838867188,,,4.66474103927612,0.0349821038544178,0.0,0.0,,0.0,,0.0,,,18.0,,,,0.0
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,1262.0400390625,4.0,14.0,-1.95659995079041,425.694641113281,6.0,0.0,58.5200004577637,207.842391967773,30.538761138916,2.11999988555908,0.251008808612823,38.0030326843262,-1.12999999523163,-0.135843008756638,15.4399518966675,28.8769683837891,0.0497586391866207,0.248686894774437,15.3294820785522,-0.06846883893013,665.654907226562,2.0,5.65446281433105,4.0,57.7610015869141,0.0499100051820278,0.0891024321317673,436.229949951172,38.0,3.8282835483551,62.5482902526855,2.59597587585449,0.0
+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-1,817.059997558594,5.0,16.0,,,4.0,0.0,85.0800018310547,,,2.00999999046326,0.482461780309677,58.901481628418,3.06900000572205,-0.325257003307343,22.7071685791016,23.1405181884766,,,17.6610164642334,0.316541910171509,1301.06066894531,3.0,,5.0,,-0.429565012454987,,,34.0,,,,8.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,146.039993286133,3.0,11.0,1.40699994564056,149.704147338867,1.0,0.0,44.0800018310547,55.0184555053711,80.0484924316406,1.78999996185303,0.18563586473465,21.9159641265869,2.63100004196167,-0.0450936779379845,27.559965133667,6.30603504180908,0.050646960735321,0.340445816516876,15.4017524719238,0.0172138940542936,525.154418945312,5.0,8.05696868896484,2.0,19.7075996398926,-0.164401948451996,0.216835856437683,291.595428466797,16.0,1.97964894771576,217.810409545898,4.98872756958008,9.0
+InChI%3D1S%2FC6H2Cl2N2O4%2Fc7-3-1-4%288%296%2810%2813%2914%292-5%283%299%2811%2912%2Fh1-2H,,3.0,14.0,1.39540004730225,84.5732116699219,2.0,,,35.5861892700195,141.464385986328,1.24000000953674,,21.6615867614746,2.76200008392334,,,5.53841400146484,0.0137134147807956,0.166037157177925,,,,,10.7161846160889,0.0,17.002799987793,,0.199147611856461,420.773773193359,16.0,1.94714117050171,336.200561523438,0.450930505990982,12.0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,113.019996643066,2.0,8.0,-0.192399993538857,224.471206665039,1.0,1.0,29.9599990844727,73.3894653320312,33.5027656555176,1.89999997615814,0.199141010642052,15.7959651947021,1.05099999904633,-0.072491854429245,9.13445663452148,7.74403476715088,0.0563391335308552,0.455542147159576,8.66446208953857,-0.0116695007309318,81.5083770751953,2.0,21.4189567565918,2.0,6.29390001296997,-0.065629854798317,0.231710523366928,251.768646240234,13.0,0.0370177589356899,102.472557067871,10.4203863143921,8.0
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,436.040008544922,3.0,17.0,-0.200699999928474,248.631408691406,3.0,0.0,55.0499992370605,115.310615539551,99.7825546264648,2.33999991416931,0.224918261170387,30.6271362304688,4.78200006484985,-0.0582946613430977,18.6833953857422,13.0108633041382,0.0347466357052326,0.336067259311676,18.9373016357422,-0.0339781604707241,720.509521484375,12.0,4.63227415084839,0.0,4.5048999786377,-0.00473331566900015,0.137271896004677,449.997619628906,25.0,0.0402804911136627,215.149978637695,0.854769229888916,16.0
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,420.010009765625,0.0,14.0,-0.154100000858307,264.544677734375,2.0,0.0,9.22999954223633,109.911186218262,62.7066688537598,2.67000007629395,0.158970788121223,28.5899295806885,5.10599994659424,-0.0684593766927719,13.7744693756104,12.8480701446533,0.0403366945683956,0.38914880156517,14.6641836166382,-0.0266360398381948,536.088928222656,12.0,5.3750205039978,0.0,1.61909997463226,0.010298621840775,0.103620365262032,401.660797119141,23.0,0.0237468108534813,150.928375244141,0.293284863233566,13.0
+InChI%3D1S%2FC18H30O%2Fc1-16%282%2C3%2912-10-13%2817%284%2C5%296%2915%2819%2914%2811-12%2918%287%2C8%299%2Fh10-11%2C19H%2C1-9H3,,3.0,19.0,4.20830011367798,496.117980957031,3.0,,,274.8359375,32.0500602722168,3.32999992370605,,52.4857902526855,7.6399998664856,,,32.7962112426758,0.0239653959870338,0.337241917848587,,,,,1.66153824329376,0.0,59.9449996948242,,0.204157426953316,542.276733398438,49.0,17.709789276123,57.854923248291,1.38201248645782,7.0
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,331.0,6.0,5.0,-1.04939997196198,299.090087890625,3.0,0.0,0.0,94.8539123535156,5.72489023208618,2.11999988555908,0.0,19.8951015472412,3.75399994850159,0.0,6.0,15.3048982620239,0.023132523521781,0.187427252531052,5.0,0.0,62.8760070800781,4.0,1.47947788238525,0.0,23.4437999725342,0.0,0.0759071484208107,317.141632080078,20.0,1.10124039649963,18.0515251159668,1.18553042411804,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,660.039978027344,5.0,16.0,0.52319997549057,344.078582763672,6.0,0.0,52.5999984741211,145.743896484375,54.9015922546387,2.33999991416931,0.536951541900635,33.6631011962891,3.1800000667572,-0.324329912662506,19.0978755950928,21.0528984069824,0.0374915674328804,0.222732871770859,17.9925518035889,0.171613126993179,968.364685058594,4.0,4.13575267791748,4.0,32.5643997192383,-0.0731874480843544,0.212263241410255,328.462890625,30.0,0.273738235235214,181.398239135742,1.15484297275543,12.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,493.049987792969,12.0,11.0,1.48800003528595,347.700866699219,4.0,1.0,79.4800033569336,170.123138427734,69.2719421386719,1.67999994754791,0.290997445583344,28.3591022491455,2.26799988746643,-0.213393092155457,20.3966674804688,20.8208980560303,0.0400404147803783,0.286701619625092,16.0557765960693,0.0626395270228386,389.864227294922,0.0,8.05879306793213,2.0,50.0533981323242,0.0446662381291389,0.268463432788849,398.3359375,26.0,2.21414399147034,141.579299926758,2.21201705932617,6.0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,419.019989013672,2.0,11.0,0.538399994373322,329.911682128906,2.0,0.0,18.4599990844727,129.948394775391,25.1997203826904,2.23000001907349,0.342895776033401,25.4455165863037,2.01999998092651,-0.185802191495895,12.5489377975464,16.9504833221436,0.0410806089639664,0.409353107213974,12.3283681869507,0.00175683433189988,385.235687255859,5.0,4.17353248596191,0.0,20.1336994171143,-0.0533788874745369,0.0947123765945435,372.273010253906,23.0,0.28987455368042,63.9767913818359,0.568908154964447,8.0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,139.020004272461,6.0,5.0,0.271499991416931,221.940032958984,2.0,0.0,26.2999992370605,61.814998626709,15.7590398788452,1.67999994754791,0.27106586098671,13.978343963623,0.663999974727631,-0.165058046579361,7.54893827438354,11.6196556091309,0.0330276116728783,0.507239401340485,5.99627590179443,0.0493601150810719,38.3261260986328,0.0,4.8392767906189,2.0,21.706600189209,-0.0141551475971937,0.414494305849075,222.0029296875,14.0,0.0737122520804405,56.5811233520508,2.94597482681274,3.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,154.009994506836,0.0,7.0,0.642000019550323,233.858688354492,0.0,0.0,12.8900003433228,70.3523712158203,20.1480197906494,2.00999999046326,0.0639991909265518,16.3275508880615,1.72300004959106,-0.0352284871041775,7.35998821258545,8.97244930267334,0.0373770259320736,0.60963761806488,7.33237028121948,0.000512908038217574,33.6608009338379,2.0,17.0755004882812,1.0,5.50209999084473,0.00273645599372685,0.192768275737762,272.823577880859,14.0,0.412164002656937,66.9741439819336,5.60345983505249,6.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,113.019996643066,0.0,8.0,0.284000009298325,194.098587036133,0.0,0.0,20.2299995422363,68.9856948852539,57.3346519470215,1.89999997615814,0.115915633738041,16.8759651184082,1.92900002002716,-0.0338088199496269,16.4872226715088,5.88603496551514,0.0531381070613861,0.580948829650879,10.2838296890259,-0.00650707865133882,80.1121444702148,6.0,19.9033508300781,0.0,8.18019962310791,-0.00430922443047166,0.351063817739487,282.242980957031,13.0,0.080655999481678,161.317138671875,13.660834312439,7.0
+InChI%3D1S%2FC5H8O%2Fc1-4-5%282%2C3%296%2Fh1%2C6H%2C2-3H3,,6.0,5.0,0.898699998855591,204.230743408203,0.0,,,73.5190200805664,56.066707611084,1.89999997615814,,14.9363441467285,0.405000001192093,,,8.74565601348877,0.0392491929233074,0.612996160984039,,,,,15.9910106658936,1.0,24.0967998504639,,0.343713581562042,313.740356445312,14.0,0.807661712169647,155.749435424805,6.92692375183105,2.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,469.010009765625,0.0,14.0,-0.420399993658066,272.967620849609,2.0,0.0,12.0299997329712,115.827278137207,64.225341796875,2.67000007629395,0.0605813190340996,29.554723739624,4.90999984741211,-0.0269705187529325,13.3599882125854,12.6852769851685,0.0416244938969612,0.323671162128448,14.3323707580566,-0.00903643202036619,588.9658203125,12.0,1.82078444957733,1.0,3.29999995231628,0.00390532868914306,0.16748870909214,418.70068359375,24.0,0.176736161112785,151.358459472656,2.36761856079102,13.0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,294.010009765625,6.0,5.0,0.817900002002716,242.059448242188,1.0,0.0,26.0200004577637,68.2881088256836,11.2996129989624,1.89999997615814,0.0295112244784832,18.5683097839355,0.907000005245209,-0.0123355714604259,6.35998821258545,13.5516910552979,0.0337147675454617,0.617441117763519,5.16618537902832,-0.0018344153650105,0.0,0.0,14.1480407714844,1.0,28.0611000061035,-0.000585625995881855,0.221564680337906,259.198974609375,19.0,0.668960392475128,40.0535049438477,3.66629552841187,0.0
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,115.040000915527,3.0,10.0,,,1.0,0.0,60.3600006103516,,,1.78999996185303,0.359296292066574,41.6599655151367,1.71000003814697,-0.113232351839542,15.9871921539307,7.38203477859497,,,10.9962759017944,0.0085165724158287,226.817337036133,5.0,,2.0,,-0.186019986867905,,,16.0,,,,10.0
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,784.059997558594,6.0,15.0,-2.22160005569458,,2.0,0.0,74.8099975585938,,,1.89999997615814,0.510316610336304,36.143482208252,0.619000017642975,-0.459405243396759,25.5856170654297,30.5745182037354,,,26.2224311828613,0.290989756584167,347.911804199219,6.0,,4.0,32.7785987854004,-0.0873698890209198,,,33.0,4.93550634384155,,,7.0
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,179.029998779297,2.0,11.0,1.23469996452332,144.723617553711,1.0,0.0,17.0699996948242,51.7922973632812,76.278923034668,2.00999999046326,0.206538558006287,23.2427577972412,2.49000000953674,-0.0352316163480282,27.1999759674072,8.3572416305542,0.0206231232732534,0.451696962118149,15.2355670928955,-0.0288530681282282,471.058563232422,5.0,19.0770397186279,1.0,22.0016002655029,-0.0724245682358742,0.2481559664011,315.63623046875,17.0,1.52448403835297,213.146774291992,0.70237535238266,8.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,394.010009765625,0.0,10.0,1.46570003032684,278.044128417969,0.0,0.0,20.2299995422363,107.626953125,42.2085037231445,2.33999991416931,0.0750829502940178,24.6435165405273,2.59100008010864,-0.0243298336863518,10.7744693756104,13.118483543396,0.0305158328264952,0.535416007041931,10.3320922851562,-0.0111624943092465,303.747253417969,3.0,13.6774921417236,0.0,19.0708999633789,-0.00203043525107205,0.324070870876312,347.913116455078,22.0,2.14827656745911,109.041709899902,4.41617250442505,7.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,184.020004272461,3.0,9.0,-0.253899991512299,220.724243164062,1.0,0.0,29.9599990844727,73.3510971069336,37.0855369567871,2.00999999046326,0.185415804386139,18.8895511627197,0.90200001001358,-0.0554684326052666,10.1344566345215,9.9304485321045,0.0353732593357563,0.470096230506897,9.66446208953857,-0.0196351185441017,170.320755004883,2.0,18.5019493103027,2.0,10.7704000473022,0.00618086475878954,0.255195647478104,265.129730224609,16.0,0.0644652098417282,111.595832824707,1.67734181880951,8.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,328.040008544922,5.0,13.0,1.49310004711151,193.197174072266,2.0,0.0,32.5900001525879,78.5627136230469,86.7976455688477,2.00999999046326,0.236501023173332,28.1031360626221,3.07399988174438,-0.0969726517796516,29.559965133667,11.9988632202148,0.0292798317968845,0.359549582004547,17.5679378509521,-0.00840288400650024,621.462097167969,7.0,11.9393320083618,2.0,30.1555004119873,-0.030395470559597,0.226403653621674,338.165863037109,22.0,2.22934770584106,213.44807434082,3.95171642303467,9.0
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,914.010009765625,5.0,11.0,-0.771799981594086,360.412414550781,3.0,0.0,3.24000000953674,137.627227783203,8.19013404846191,2.45000004768372,0.0899687558412552,32.7026519775391,2.73699998855591,-0.0506680272519588,11.3599882125854,24.9373474121094,0.0270616170018911,0.465961277484894,11.498556137085,-0.00511300191283226,499.360107421875,6.0,0.0,1.0,40.8348999023438,0.00875420309603214,0.0720965266227722,381.860382080078,32.0,0.595675230026245,21.4479808807373,0.771942615509033,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,37.060001373291,0.0,12.0,3.26119995117188,66.9666137695312,0.0,0.0,20.2299995422363,26.0137252807617,124.885986328125,1.46000003814697,0.343975722789764,22.9287929534912,2.31299996376038,-0.00172899139579386,51.3382377624512,3.19320702552795,0.0285115260630846,0.362385421991348,22.0907783508301,-0.170084491372108,752.326538085938,6.0,10.1861610412598,0.0,30.642599105835,-0.0847692787647247,0.221260190010071,332.033264160156,13.0,10.635425567627,321.491516113281,6.26525259017944,7.0
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,566.010009765625,4.0,11.0,-1.21220004558563,315.21826171875,3.0,0.0,26.0200004577637,123.531814575195,30.0482578277588,2.45000004768372,0.0269772820174694,28.7018947601318,4.00699996948242,-0.0086592398583889,11.3599882125854,15.7381048202515,0.0402063280344009,0.402765035629272,11.1661853790283,-0.00447222637012601,365.232666015625,8.0,8.01898860931396,1.0,20.8094005584717,-0.000343370455084369,0.165264591574669,371.983093261719,26.0,1.46942889690399,76.6746597290039,3.87169480323792,7.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,,10.0,9.0,-1.29809999465942,279.456207275391,6.0,,,96.7597045898438,23.1243724822998,1.67999994754791,,24.0678958892822,-2.06399989128113,,,18.3781051635742,0.0623464025557041,0.266599297523499,,,,,5.58803939819336,4.0,38.8650016784668,,0.141803056001663,234.74755859375,25.0,1.68506360054016,66.7865753173828,1.74729454517365,0.0
+InChI%3D1S%2FC6H12N4%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh1-6H2,,0.0,12.0,0.0857999995350838,270.164886474609,0.0,,,84.2721099853516,13.0272378921509,1.67999994754791,,22.9615154266357,-0.186000004410744,,,21.0384845733643,0.0515568666160107,0.25,,,,,2.64335560798645,4.0,36.9953994750977,,0.0568397380411625,270.164886474609,22.0,0.00736164022237062,41.7635459899902,1.16562044620514,0.0
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,251.029998779297,3.0,11.0,1.23580002784729,191.246353149414,1.0,1.0,32.5900001525879,66.7000198364258,54.9369621276855,2.00999999046326,0.204846724867821,23.4963436126709,2.6010000705719,-0.132701501250267,19.8472099304199,10.4856557846069,0.0394547656178474,0.398723244667053,13.6161994934082,0.0562843233346939,400.731109619141,5.0,14.0577192306519,2.0,20.9465007781982,-0.0430477969348431,0.248984649777412,285.534301757812,19.0,1.52720165252686,157.518585205078,2.70445275306702,9.0
+InChI%3D1S%2FC6H14O3%2Fc1-2-8-5-6-9-4-3-7%2Fh7H%2C2-6H2%2C1H3,,9.0,8.0,-0.36939999461174,300.256286621094,6.0,,,105.603866577148,18.0977649688721,1.78999996185303,,22.3011016845703,-0.456000000238419,,,19.1368980407715,0.0542233549058437,0.330709308385849,,,,,5.30246114730835,3.0,34.6421012878418,,0.176405280828476,280.110626220703,23.0,0.136456355452538,51.4561462402344,4.87415552139282,0.0
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,494.040008544922,2.0,14.0,-0.347799986600876,374.846466064453,4.0,1.0,44.7599983215332,179.259826660156,49.436466217041,2.11999988555908,0.661988139152527,28.8095169067383,1.11500000953674,-0.310015350580215,17.0978755950928,19.82448387146,0.0459334328770638,0.257154077291489,16.3246440887451,-0.0561665073037148,723.641357421875,5.0,5.03853797912598,1.0,28.2413005828857,-0.00671305041760206,0.112550802528858,382.960205078125,26.0,0.120964840054512,103.375556945801,1.64944005012512,11.0
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,1164.01000976562,12.0,11.0,-3.27900004386902,452.948944091797,9.0,0.0,26.0200004577637,230.851425170898,28.9052066802979,2.55999994277954,0.0296331718564034,37.129825592041,4.76700019836426,-0.0120891109108925,12.3599882125854,26.6701755523682,0.0316131561994553,0.379638344049454,11.1661853790283,-0.00252518872730434,381.972747802734,9.0,9.09037399291992,1.0,41.0373992919922,-0.000196016044355929,0.136003583669662,485.718444824219,37.0,10.7518405914307,56.7143211364746,3.08088636398315,0.0
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,16.0200004577637,5.0,4.0,0.10419999808073,161.816146850586,0.0,0.0,47.5800018310547,46.3679580688477,35.7413291931152,1.57000005245209,0.231628805398941,8.81358623504639,-0.657000005245209,-0.0080125154927373,5.71997594833374,3.50641393661499,0.0619664639234543,0.5,4.33237028121948,-0.100561283528805,10.7764472961426,1.0,31.4404697418213,2.0,16.9463996887207,-0.0751581862568855,0.268515735864639,161.816146850586,7.0,0.0108576398342848,124.731048583984,5.65778684616089,2.0
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,842.059997558594,14.0,13.0,2.1314001083374,347.05078125,9.0,0.0,95.9400024414062,168.094146728516,66.5010375976562,1.67999994754791,0.444515347480774,38.5850677490234,2.21600008010864,-0.403440684080124,34.2293281555176,35.3209342956543,0.025205235928297,0.251584976911545,31.8642425537109,0.353955000638962,720.290954589844,0.0,0.30092391371727,3.0,64.6414031982422,-0.172457680106163,0.315075814723969,445.350616455078,33.0,4.54286575317383,137.299468994141,0.416567921638489,4.0
+InChI%3D1S%2FC20H14O4%2Fc21-19%2823-15-9-3-1-4-10-15%2917-13-7-8-14-18%2817%2920%2822%2924-16-11-5-2-6-12-16%2Fh1-14H,,3.0,26.0,-0.182199999690056,373.269256591797,6.0,,,235.352035522461,162.197723388672,3.22000002861023,,47.7431030273438,7.42000007629395,,,21.0528984069824,0.0435111373662949,0.15471813082695,,,,,1.79332196712494,2.0,12.583399772644,,0.168784573674202,538.060180664062,38.0,0.0331968404352665,257.246215820312,2.19222354888916,24.0
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,457.019989013672,9.0,8.0,0.270300000905991,290.381866455078,3.0,0.0,20.3099994659424,104.627517700195,25.1958503723145,2.00999999046326,0.217788726091385,24.2238941192627,0.160999998450279,-0.0859978199005127,10.1344566345215,19.3361053466797,0.0285300072282553,0.444196999073029,8.83064746856689,-0.0219308920204639,223.703430175781,0.0,1.94931948184967,2.0,39.128101348877,-0.0502094328403473,0.192425072193146,317.930877685547,24.0,0.0730620920658112,69.9282379150391,0.43570864200592,1.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,252.009994506836,0.0,10.0,0.113099999725819,218.285842895508,0.0,0.0,9.22999954223633,71.8294830322266,36.4520378112793,2.23000001907349,0.163348972797394,20.216344833374,2.40000009536743,-0.0787805616855621,9.77446937561035,10.6616563796997,0.036895327270031,0.604933142662048,10.6641836166382,-0.00726826256141067,172.57861328125,6.0,14.3335371017456,0.0,10.7831001281738,0.00396911660209298,0.138233885169029,305.367156982422,17.0,0.0127916103228927,110.775733947754,0.908579349517822,7.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,70.0299987792969,6.0,5.0,2.2056999206543,96.9959182739258,2.0,0.0,0.0,27.6102504730225,53.4174919128418,1.46000003814697,0.149364098906517,15.1539649963379,2.37899994850159,-0.0248940158635378,29.1382598876953,6.72603511810303,0.0183328203856945,0.336679548025131,10.8552122116089,-0.0746820494532585,32.0823135375977,1.0,21.8762626647949,0.0,29.6690998077393,0.0,0.192337721586227,284.653717041016,11.0,4.8651123046875,187.657806396484,0.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,233.009994506836,2.0,8.0,-0.31810000538826,221.204971313477,1.0,0.0,12.0299997329712,76.3629837036133,42.8095016479492,2.11999988555908,0.064947322010994,19.4211368560791,2.36700010299683,-0.0366981513798237,8.35998821258545,10.4988632202148,0.0376061350107193,0.50793445110321,8.33237075805664,0.000760839378926903,113.60391998291,6.0,5.37060546875,1.0,8.99670028686523,0.00316668883897364,0.222293540835381,334.640258789062,17.0,0.101187609136105,124.00870513916,4.14552688598633,7.0
+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%2C1-2H3,569.070007324219,4.0,17.0,-0.656799972057343,251.245101928711,4.0,0.0,111.870002746582,118.925445556641,105.12939453125,1.78999996185303,0.22732912003994,31.8115158081055,4.22300004959106,0.0268490631133318,21.592321395874,15.6304836273193,0.0218202769756317,0.328552484512329,19.8783264160156,-0.0362971648573875,1111.48291015625,6.0,4.19184732437134,0.0,25.6818008422852,-0.0635980367660522,0.200098872184753,452.643951416016,29.0,0.431386232376099,222.099197387695,1.58914828300476,13.0
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,305.019989013672,8.0,7.0,-1.01769995689392,241.244766235352,4.0,0.0,37.2999992370605,80.165786743164,30.2579212188721,1.89999997615814,0.191857397556305,20.1655158996582,1.87999999523163,-0.0930832847952843,9.54893779754639,14.0764837265015,0.0328933671116829,0.406344592571259,7.66418409347534,0.00166334968525916,121.001556396484,4.0,13.9792575836182,2.0,26.4020004272461,-0.00427390495315194,0.317272663116455,231.469573974609,20.0,1.03571331501007,91.0558624267578,1.48669171333313,3.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,282.010009765625,7.0,6.0,0.121299996972084,280.988739013672,3.0,1.0,17.0699996948242,97.7005157470703,23.1965999603271,2.00999999046326,0.130912274122238,19.3635158538818,2.01799988746643,-0.045258566737175,7.77446889877319,14.0764837265015,0.0350568294525146,0.577921748161316,6.33209180831909,-0.0154181504622102,81.7848892211914,2.0,29.740608215332,1.0,28.9101009368896,-0.00464252661913633,0.233971536159515,296.241333007812,19.0,0.0147136896848679,66.7139053344727,8.70461940765381,1.0
+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.%2Fs1,9574.1298828125,5.0,66.0,-2.2260000705719,,0.0,2.0,148.539993286133,,,4.65000009536743,1.19096875190735,118.308479309082,1.69799995422363,-0.702683985233307,68.7634582519531,70.4315185546875,,,80.2123718261719,0.162173941731453,12476.966796875,22.0,,12.0,148.869995117188,-0.262272655963898,,,101.0,4.95507621765137,,,9.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,3.0,13.0,-0.55349999666214,147.323257446289,2.0,0.0,111.870002746582,58.8894538879395,100.894241333008,1.35000002384186,0.244099229574203,19.4371719360352,3.32299995422363,0.0460187047719955,17.592321395874,6.88482809066772,0.0371942520141602,0.364541381597519,15.8783264160156,-0.0845380425453186,436.848754882812,6.0,9.91454696655273,0.0,8.33619976043701,-0.127675920724869,0.223060309886932,348.706756591797,17.0,0.306362241506577,252.406280517578,5.3145112991333,13.0
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,214.029998779297,4.0,11.0,0.755500018596649,230.008529663086,2.0,0.0,26.2999992370605,93.3083190917969,71.2624969482422,2.00999999046326,0.314682841300964,22.531551361084,2.45000004768372,-0.194319486618042,20.2616920471191,10.9464492797852,0.0361904911696911,0.361276686191559,13.9480133056641,0.0864085406064987,337.951782226562,5.0,7.37703323364258,2.0,17.6040000915527,-0.0270384233444929,0.335848987102509,344.4892578125,18.0,0.570780277252197,175.664749145508,2.47150754928589,9.0
+InChI%3D1S%2FC6HBr5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,,0.0,12.0,3.98370003700256,61.6012992858887,0.0,,,25.5682735443115,146.707061767578,1.46000003814697,,27.2787933349609,4.00299978256226,,,7.5432071685791,0.0227848682552576,0.425978273153305,,,,,11.1002111434937,0.0,45.5601005554199,,0.259707659482956,362.655120849609,13.0,15.8698654174805,353.459350585938,6.84261083602905,7.0
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,544.030029296875,7.0,12.0,0.305500000715256,285.164825439453,4.0,0.0,35.5299987792969,94.248779296875,59.8940277099609,2.11999988555908,0.445106387138367,27.5811023712158,1.06700003147125,-0.265867084264755,14.3234071731567,20.094898223877,0.0455638207495213,0.324988603591919,13.6604595184326,0.0227506589144468,347.950439453125,3.0,11.9578561782837,3.0,40.9855003356934,0.107959978282452,0.173536017537117,300.188354492188,26.0,0.0933302491903305,152.553405761719,5.80836486816406,5.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,385.010009765625,8.0,7.0,0.609399974346161,270.264953613281,3.0,0.0,17.0699996948242,100.808006286621,38.318717956543,2.11999988555908,0.121041633188725,22.4571018218994,2.08400011062622,-0.0234892535954714,8.77446937561035,16.2628974914551,0.0208053924143314,0.574389457702637,7.33209180831909,-0.0351933613419533,143.55419921875,2.0,26.9088439941406,1.0,34.0391998291016,-0.00173097860533744,0.248535916209221,326.149230957031,22.0,0.37136834859848,102.731986999512,1.11770510673523,1.0
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,34.0400009155273,6.0,5.0,1.23950004577637,83.0450592041016,1.0,0.0,20.2299995422363,24.2268733978271,60.880500793457,1.24000000953674,0.239392504096031,12.8623790740967,1.33700001239777,-0.0809684842824936,29.9127292633057,4.53962087631226,0.0346223004162312,0.532485544681549,11.1873044967651,-0.111551217734814,0.0,0.0,17.3179550170898,1.0,28.215799331665,0.0728234425187111,0.395839780569077,228.658264160156,9.0,1.53636026382446,208.686630249023,0.0,0.0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,290.010009765625,0.0,12.0,-0.460299998521805,217.998687744141,0.0,0.0,20.2299995422363,76.6301651000977,46.9337844848633,2.45000004768372,0.0752628296613693,23.7363433837891,3.70900011062622,-0.0240395814180374,11.7744693756104,8.74565601348877,0.0524415299296379,0.480864614248276,12.3320922851562,-0.0120749454945326,431.436798095703,8.0,16.4470691680908,0.0,2.56459999084473,-0.00144913629628718,0.291127324104309,286.497497558594,19.0,0.211876094341278,133.517959594727,8.9713830947876,11.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,519.030029296875,5.0,16.0,0.235200002789497,283.651672363281,2.0,0.0,41.8199996948242,127.396690368652,74.3217315673828,2.45000004768372,0.29770827293396,31.1587238311768,4.6729998588562,-0.271495074033737,16.9089260101318,15.2612771987915,0.0419005490839481,0.264996498823166,17.3286457061768,0.212136849761009,913.325561523438,8.0,11.3277463912964,2.0,15.2441997528076,-0.097599595785141,0.230691328644753,367.026031494141,26.0,0.0553190410137177,165.479049682617,0.565884649753571,14.0
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,61.0099983215332,0.0,5.0,0.0,222.525680541992,0.0,0.0,12.8900003433228,68.0214233398438,25.4182071685791,1.78999996185303,0.0641189962625504,14.1411371231079,0.934000015258789,-0.0346897058188915,5.35998821258545,10.4988632202148,0.032361526042223,0.784664988517761,5.33237028121948,0.00263020768761635,0.0,2.0,24.358247756958,1.0,0.0,0.0,0.30280938744545,274.636108398438,9.0,0.0,83.1532745361328,7.32844734191895,0.0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,439.010009765625,4.0,10.0,0.229399994015694,285.101165771484,2.0,0.0,3.24000000953674,103.521903991699,28.3239631652832,2.33999991416931,0.0947397202253342,25.6083087921143,2.97099995613098,-0.0669584646821022,10.3599882125854,16.1916904449463,0.0389885045588017,0.459243059158325,10.498556137085,0.0169917605817318,329.042205810547,5.0,1.62309896945953,1.0,19.0035991668701,0.0021432067733258,0.0937117338180542,359.571563720703,23.0,0.0526243597269058,78.0046997070312,1.96944069862366,6.0
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,1234.01000976562,8.0,15.0,-2.36420011520386,445.973693847656,7.0,0.0,26.0200004577637,236.325241088867,44.4777717590332,2.89000010490417,0.0269772820174694,41.0762405395508,6.28299999237061,-0.0086592398583889,15.3599882125854,24.4837608337402,0.036698579788208,0.313850402832031,15.1661853790283,-0.00447222637012601,624.612548828125,12.0,6.41509819030762,1.0,32.4557991027832,-0.000343370455084369,0.128780692815781,509.468505859375,38.0,5.58944177627563,83.934814453125,3.06825733184814,7.0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,101.019996643066,5.0,4.0,0.296499997377396,169.274078369141,1.0,0.0,20.2299995422363,46.4574699401855,28.8659744262695,1.57000005245209,0.133770808577538,12.9295511245728,0.726000010967255,-0.0292726382613182,13.4872226715088,8.07244873046875,0.0356278084218502,0.652766108512878,6.28382921218872,-0.066565178334713,0.0,1.0,19.7798004150391,1.0,22.1889991760254,0.0289524141699076,0.35086378455162,228.13330078125,12.0,0.0879122465848923,105.177085876465,5.61956167221069,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,217.020004272461,0.0,9.0,0.636399984359741,229.785675048828,0.0,0.0,26.0200004577637,83.6587677001953,48.8903999328613,2.00999999046326,0.0737103074789047,20.9343433380127,2.18499994277954,-0.0153114460408688,17.0727424621582,8.50565624237061,0.0420665107667446,0.462675213813782,11.1179227828979,-0.035903200507164,185.205307006836,5.0,9.06189441680908,1.0,15.3397998809814,0.0148939583450556,0.190973043441772,344.487152099609,17.0,0.405004948377609,134.287338256836,4.60071420669556,7.0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,289.019989013672,3.0,9.0,0.217800006270409,256.421752929688,1.0,0.0,16.1299991607666,86.4165878295898,27.158863067627,2.00999999046326,0.151297718286514,21.1879291534424,1.49899995326996,-0.119498357176781,9.7199764251709,14.2320699691772,0.0396444164216518,0.40827602148056,9.8309259414673,0.0785249769687653,203.974960327148,3.0,2.94605684280396,2.0,14.2913999557495,-0.0503826029598713,0.166304036974907,314.979156494141,19.0,0.0474368408322334,80.5878067016602,0.402712911367416,7.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,385.019989013672,8.0,7.0,1.90980005264282,292.146453857422,5.0,0.0,50.5999984741211,112.748069763184,36.1938667297363,1.89999997615814,0.0553488358855247,25.6951026916504,2.99799990653992,-0.0290999952703714,20.2555065155029,19.8648986816406,0.0231066942214966,0.355240732431412,13.6791410446167,-0.0148008465766907,264.519897460938,0.0,14.0350894927979,0.0,44.9924011230469,0.029118612408638,0.0853804126381874,385.929962158203,22.0,3.64733600616455,93.7835083007812,1.93223178386688,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,271.049987792969,10.0,9.0,0.972699999809265,230.816680908203,3.0,0.0,79.4800033569336,87.4361724853516,56.0625076293945,1.46000003814697,0.279083609580994,22.1719303131104,1.63300001621246,-0.215917870402336,18.3966674804688,16.448070526123,0.040772408246994,0.326332598924637,14.0557765960693,0.0902719870209694,265.070159912109,0.0,11.9515466690063,2.0,40.3573989868164,0.0347242802381516,0.305621832609177,290.135070800781,20.0,0.946145296096802,147.995513916016,2.65274477005005,6.0
+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%2C1-2H3,1384.0400390625,7.0,20.0,-1.20840001106262,506.030456542969,10.0,0.0,52.5999984741211,339.135437011719,110.016227722168,2.77999997138977,0.532712996006012,46.0374450683594,4.61199998855591,-0.337038666009903,23.0978755950928,29.7985534667969,0.0327319167554379,0.19098873436451,21.9925518035889,0.139876455068588,1061.470703125,8.0,1.17485475540161,4.0,45.4515991210938,-0.0425793528556824,0.179609343409538,583.614318847656,42.0,1.46023058891296,164.157318115234,1.01672494411469,12.0
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,169.009994506836,0.0,8.0,1.12170004844666,189.645965576172,0.0,0.0,0.0,57.8564987182617,35.2150726318359,2.11999988555908,0.08490701764822,17.5445518493652,3.07800006866455,-0.0269592236727476,9.50204372406006,8.85544872283936,0.0319288559257984,0.446474432945251,8.58178520202637,-0.0137276099994779,63.8341026306152,5.0,17.866340637207,0.0,6.37459993362427,-0.00172821281012148,0.272993803024292,265.059844970703,15.0,1.25821089744568,115.430358886719,2.11198043823242,6.0
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,294.010009765625,6.0,5.0,-1.55099999904633,268.074981689453,3.0,0.0,26.0200004577637,81.1035690307617,10.4272518157959,1.89999997615814,0.0296331718564034,18.5683097839355,1.35300004482269,-0.0120891109108925,6.35998821258545,13.5516910552979,0.0369204021990299,0.59903472661972,5.16618537902832,-0.00252518872730434,59.6695976257324,3.0,13.6380615234375,1.0,23.5678005218506,-0.000196016000700183,0.214601278305054,279.773864746094,19.0,2.40560102462769,34.4656257629395,4.71418762207031,0.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,102.01000213623,0.0,7.0,0.744300007820129,136.632385253906,0.0,0.0,0.0,88.7730331420898,38.6880760192871,2.00999999046326,0.0398882701992989,16.0739650726318,3.1029999256134,-0.0127770155668259,14.7127532958984,5.88603496551514,0.0304862316697836,0.216142043471336,8.95173740386963,-0.00663653016090393,38.188850402832,6.0,5.22600269317627,0.0,5.61560010910034,-0.000509866105858237,0.180545479059219,219.355941772461,12.0,0.553982496261597,146.287673950195,1.02202415466309,6.0
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,205.050003051758,3.0,13.0,0.443800002336502,172.581069946289,2.0,0.0,62.8899993896484,71.5673294067383,100.398963928223,1.78999996185303,0.23933456838131,23.7667579650879,2.28099989891052,-0.00883259996771812,23.3961486816406,9.19324207305908,0.0248881224542856,0.377435147762299,16.5569458007812,-0.0635069012641907,567.970031738281,5.0,15.1129875183105,1.0,19.2717990875244,-0.0250727329403162,0.204858437180519,374.646911621094,19.0,0.196958437561989,242.107116699219,1.42379724979401,11.0
+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,1094.05004882812,5.0,25.0,-0.098700001835823,389.633361816406,6.0,0.0,54.5699996948242,238.172424316406,135.482452392578,2.89000010490417,0.5332270860672,48.5198936462402,6.93900012969971,-0.553084015846252,31.7482891082764,30.5841045379639,0.0491646379232407,0.145495057106018,35.7372817993164,0.531559467315674,1382.84252929688,18.0,1.56211233139038,1.0,11.0087003707886,-0.211869806051254,0.278312683105469,544.888732910156,38.0,0.00974169000983238,221.639785766602,3.42409706115723,23.0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,146.039993286133,0.0,12.0,1.84590005874634,143.875198364258,0.0,0.0,79.9300003051758,52.2814064025879,79.7638092041016,1.78999996185303,0.139683380723,25.4007587432861,2.62400007247925,-0.0891272276639938,31.3282470703125,12.1992416381836,0.0301703847944736,0.360843002796173,19.2934627532959,0.0399000458419323,657.891418457031,6.0,4.19794321060181,1.0,22.100700378418,-0.0367056354880333,0.17585751414299,351.746551513672,15.0,3.40734672546387,219.505081176758,2.54038429260254,9.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,52.0099983215332,4.0,3.0,0.120800003409386,221.22038269043,0.0,0.0,23.7900009155273,69.1795043945312,28.6127910614014,1.67999994754791,0.0985156670212746,9.7139654159546,0.284000009298325,-0.0160895828157663,4.35998821258545,6.12603521347046,0.0386565402150154,0.836042761802673,3.16618514060974,-0.0282708369195461,0.0,1.0,52.5957794189453,1.0,16.6464996337891,-0.00489741191267967,0.36570930480957,249.807205200195,9.0,0.0145926401019096,91.4972152709961,22.7031021118164,1.0
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,639.010009765625,10.0,9.0,-1.24360001087189,384.496917724609,6.0,0.0,17.0699996948242,172.837890625,29.2276248931885,2.33999991416931,0.119859524071217,28.6442737579346,2.96700000762939,-0.0240960605442524,10.7744693756104,20.6357269287109,0.023153031244874,0.47148671746254,9.33209228515625,-0.0320906601846218,278.776824951172,6.0,12.2995042800903,1.0,37.8881988525391,-0.00358918169513345,0.209037065505981,423.430328369141,28.0,1.54654097557068,65.0200729370117,0.552210450172424,1.0
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,168.070007324219,3.0,13.0,-0.843100011348724,139.823028564453,2.0,0.0,117.660003662109,50.2809982299805,79.0344467163086,1.35000002384186,0.17160277068615,20.4019641876221,2.39800000190735,0.0317584425210953,17.1778411865234,7.31803512573242,0.0328376963734627,0.342803776264191,15.7124195098877,-0.0243050958961248,432.350494384766,6.0,6.70401239395142,1.0,9.99370002746582,-0.0480262935161591,0.166753813624382,340.048156738281,18.0,0.710817635059357,219.781539916992,0.844313383102417,13.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,176.009994506836,5.0,4.0,0.124200001358986,290.848907470703,1.0,0.0,20.2299995422363,101.719177246094,20.5933151245117,1.78999996185303,0.0831938609480858,14.5099296569824,0.578999996185303,-0.0340047217905521,5.77446889877319,10.9320697784424,0.0498295687139034,0.731956720352173,4.33209180831909,-0.00635155150666833,0.0,0.0,33.9152984619141,1.0,21.5445995330811,-0.00124065729323775,0.388215303421021,259.595275878906,15.0,0.0154256401583552,58.8831253051758,17.0044727325439,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,4.0,11.0,-0.532000005245209,220.892807006836,1.0,0.0,52.8199996948242,77.5950012207031,45.801929473877,2.00999999046326,0.225685819983482,22.7851371765137,1.66600000858307,-0.101922564208508,12.9089260101318,11.158863067627,0.0529879480600357,0.337012231349945,11.9965543746948,0.0091809555888176,362.819366455078,6.0,11.872386932373,2.0,16.4654006958008,-0.0520161613821983,0.204937219619751,218.551956176758,20.0,0.28302401304245,130.386184692383,4.2842812538147,10.0
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,183.009994506836,0.0,7.0,0.724900007247925,,0.0,0.0,13.1400003433228,,,2.00999999046326,0.159664884209633,16.6963443756104,2.01200008392334,-0.0666401013731956,7.77446889877319,10.6616563796997,,,7.66418409347534,-0.0237717218697071,28.812068939209,4.0,,0.0,13.0840997695923,0.00953202974051237,,,15.0,0.525480031967163,,,5.0
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,631.039978027344,2.0,15.0,-0.409299999475479,353.703582763672,4.0,0.0,44.7599983215332,158.549682617188,42.3835983276367,2.23000001907349,0.658415555953979,31.9031028747559,0.966000020503998,-0.297186434268951,18.0978755950928,22.0108985900879,0.0411126278340816,0.246498793363571,17.3246440887451,-0.151007413864136,994.157470703125,5.0,2.56230211257935,1.0,32.7178001403809,0.181822091341019,0.115472048521042,382.982269287109,29.0,0.167526483535767,94.5522537231445,0.631870567798615,11.0
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,252.029998779297,9.0,8.0,0.0619000010192394,272.115264892578,4.0,1.0,46.5299987792969,101.668128967285,37.924934387207,1.78999996185303,0.364665746688843,19.6339302062988,0.284000009298325,-0.197417542338371,11.3234071731567,13.8060703277588,0.0497686080634594,0.358029544353485,9.32836818695068,-0.0012507796054706,158.081512451172,1.0,11.3994359970093,3.0,32.937198638916,0.0691153258085251,0.261761009693146,272.249908447266,19.0,0.00383161008358002,101.506278991699,1.12778830528259,5.0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,685.039978027344,7.0,13.0,-0.365799993276596,309.157257080078,4.0,0.0,41.8199996948242,137.213958740234,59.7731018066406,2.00999999046326,0.351793944835663,31.3926887512207,2.95799994468689,-0.274591863155365,22.6216793060303,21.1473121643066,0.0426911227405071,0.258839070796967,16.2803840637207,0.142489314079285,504.453338623047,6.0,8.59510231018066,3.0,42.7302017211914,0.000657619850244373,0.221418976783752,351.318511962891,29.0,0.133809641003609,134.674987792969,2.88281798362732,4.0
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,504.010009765625,9.0,8.0,-1.31980001926422,317.378234863281,5.0,0.0,17.0699996948242,121.8369140625,25.5312023162842,2.23000001907349,0.121041655540466,25.550687789917,2.71399998664856,-0.0234891343861818,9.77446937561035,18.449312210083,0.0236756876111031,0.516848385334015,8.33209228515625,-0.0351925380527973,193.842208862305,5.0,24.0365447998047,1.0,32.8647003173828,-0.00172985868994147,0.223621174693108,337.379547119141,25.0,1.74187207221985,66.5073318481445,0.92126852273941,1.0
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,553.010009765625,9.0,8.0,-0.776300013065338,324.494049072266,6.0,0.0,0.0,135.149291992188,38.3165893554688,2.23000001907349,0.0292395427823067,28.4654808044434,4.93900012969971,-0.011964843608439,52.2580909729004,19.8745193481445,0.0219862386584282,0.278719544410706,13.6526756286621,-0.0024591232649982,252.537536621094,6.0,22.6965656280518,0.0,36.6795997619629,-0.000189749858691357,0.0887477323412895,416.492370605469,26.0,0.602641701698303,91.9982986450195,1.80621910095215,0.0
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,466.019989013672,2.0,16.0,-0.346500009298325,294.762298583984,3.0,1.0,26.2999992370605,138.756484985352,82.8399353027344,2.67000007629395,0.290042400360107,31.1519298553467,4.5460000038147,-0.112794011831284,16.5489387512207,13.8060703277588,0.0501675345003605,0.307006597518921,16.9962768554688,-0.0356454215943813,682.738464355469,11.0,4.24045181274414,1.0,7.91300010681152,0.0190861020237207,0.1481723934412,409.738555908203,25.0,0.120062246918678,175.977996826172,6.8639178276062,15.0
+InChI%3D1S%2FC4H11NO2%2Fc6-3-1-5-2-4-7%2Fh5-7H%2C1-4H2,,7.0,6.0,-1.29460000991821,309.084259033203,4.0,,,115.965103149414,24.8019027709961,1.57000005245209,,17.0787239074707,-1.59399998188019,,,12.6852769851685,0.0758827030658722,0.358316868543625,,,,,13.735200881958,3.0,27.2779998779297,,0.190582737326622,236.568176269531,18.0,1.67598915100098,66.1050415039062,5.70014095306396,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,420.010009765625,0.0,14.0,-0.460299998521805,262.743377685547,1.0,0.0,20.2299995422363,109.991683959961,65.257568359375,2.67000007629395,0.0752628296613693,28.5899295806885,5.06300020217896,-0.0240395702421665,13.7744693756104,10.9320697784424,0.0524942465126514,0.412481009960175,14.3320922851562,-0.0120746847242117,706.953125,10.0,9.47982120513916,0.0,2.56459999084473,-0.00144939380697906,0.249726191163063,360.316467285156,23.0,0.211876094341278,155.88444519043,8.82255458831787,13.0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,466.049987792969,4.0,15.0,-0.727500021457672,290.436096191406,4.0,0.0,78.620002746582,128.965347290039,68.2064971923828,2.00999999046326,0.582494854927063,29.2427234649658,1.31099998950958,-0.358845949172974,18.4578647613525,17.1132774353027,0.049902431666851,0.199860855937004,17.1587371826172,0.189940884709358,779.27294921875,4.0,2.38486838340759,5.0,28.1989002227783,-0.146317437291145,0.186783105134964,303.078430175781,26.0,0.529256224632263,153.604278564453,1.67998588085175,13.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,439.010009765625,4.0,10.0,-0.0560999996960163,303.081237792969,3.0,0.0,12.0299997329712,121.466438293457,39.1516761779785,2.33999991416931,0.0639992132782936,25.6083087921143,3.15499997138977,-0.0352865159511566,10.3599882125854,14.8716907501221,0.0367916822433472,0.443287938833237,10.3323707580566,-9.65110884862952e-05,283.881530761719,5.0,4.45206451416016,1.0,18.0027008056641,0.00272820144891739,0.173523664474487,390.728607177734,23.0,0.00314720999449492,97.690673828125,2.61799263954163,6.0
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,80.0199966430664,5.0,4.0,1.22379994392395,270.585418701172,2.0,0.0,0.0,122.074989318848,81.4626159667969,1.57000005245209,0.0903814658522606,13.64075756073,2.09800004959106,-0.0295781865715981,20.4255065917969,7.39924192428589,0.0270512662827969,0.479308158159256,7.90347480773926,0.00195493409410119,26.7819194793701,1.0,31.9789848327637,0.0,23.5671997070312,-0.0432625934481621,0.139952003955841,451.151428222656,11.0,1.4976863861084,180.566009521484,1.55365943908691,0.0
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,744.02001953125,6.0,13.0,0.570800006389618,330.655609130859,4.0,0.0,23.4699993133545,151.455291748047,58.3503227233887,2.45000004768372,0.182959020137787,32.5974807739258,2.64299988746643,-0.0835202634334564,14.1344566345215,20.5645198822021,0.0336009189486504,0.389753848314285,13.8306474685669,-0.0733458921313286,718.9970703125,5.0,12.6093120574951,2.0,30.3796005249023,0.0936850756406784,0.207315981388092,415.782745361328,30.0,0.325812637805939,127.38981628418,2.05464196205139,7.0
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,305.019989013672,8.0,7.0,0.952400028705597,275.963500976562,2.0,0.0,26.2999992370605,94.008056640625,22.037073135376,1.89999997615814,0.262800455093384,20.1655158996582,1.54100000858307,-0.147773697972298,9.54893779754639,15.9924840927124,0.0245157908648252,0.453695327043533,7.99627590179443,0.0218530427664518,157.377151489258,0.0,2.08023715019226,2.0,31.2166004180908,0.00903296656906605,0.378768533468246,303.638305664062,20.0,0.907065749168396,64.6904907226562,1.00058782100677,3.0
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,957.010009765625,12.0,11.0,-2.18379998207092,418.135223388672,8.0,0.0,17.0699996948242,206.205261230469,36.99609375,2.55999994277954,0.121041655540466,34.8314476013184,4.4210000038147,-0.0234891343861818,12.7744693756104,25.0085544586182,0.0238771047443151,0.405153214931488,11.3320922851562,-0.0351925380527973,364.2529296875,8.0,13.9959621429443,1.0,41.5994987487793,-0.00172985868994147,0.175294801592827,458.609619140625,34.0,4.76898241043091,75.0192794799805,0.589868009090424,1.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,88.0199966430664,0.0,8.0,1.48860001564026,114.26188659668,0.0,0.0,0.0,34.9520225524902,58.6190948486328,1.89999997615814,0.0880997404456139,17.5871715545654,2.98799991607666,-0.0181152038276196,23.4255065917969,5.21282815933228,0.0245382823050022,0.286732971668243,11.9034748077393,-0.0434028655290604,88.9577713012695,6.0,18.5156059265137,0.0,11.2312002182007,0.0181152038276196,0.218197420239449,305.893951416016,12.0,2.21592998504639,191.632080078125,1.1116464138031,6.0
+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,689.02001953125,0.0,19.0,-0.433499991893768,301.335632324219,1.0,0.0,26.2999992370605,139.210830688477,74.2140350341797,2.89000010490417,0.288962483406067,36.0055160522461,4.63000011444092,-0.0752806514501572,18.5489387512207,15.9924840927124,0.04341134801507,0.293444722890854,19.9962768554688,-0.0695564672350883,1278.41625976562,12.0,3.30100440979004,1.0,14.9121999740601,-0.0971694737672806,0.146500036120415,413.764587402344,29.0,0.18792225420475,160.643646240234,2.9716625213623,9.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,271.010009765625,0.0,11.0,0.642000019550323,259.005065917969,0.0,0.0,12.8900003433228,91.4481430053711,33.2136192321777,2.33999991416931,0.0622827783226967,24.2747230529785,2.67400002479553,-0.0308242123574018,10.3599882125854,12.6852769851685,0.0373131521046162,0.481080412864685,11.3323707580566,-0.00169018271844834,275.505218505859,5.0,6.87195920944214,1.0,5.50209999084473,0.00120272336062044,0.213993474841118,338.790313720703,18.0,0.412164002656937,94.0696563720703,4.58248710632324,7.0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,443.019989013672,2.0,15.0,1.18120002746582,245.751113891602,3.0,0.0,50.5999984741211,111.08952331543,93.2513275146484,2.55999994277954,0.0210604071617126,33.5879287719727,5.69199991226196,1.19434653242934e-05,26.2555065155029,13.2120704650879,0.0332868173718452,0.0934474021196365,24.4673233032227,-0.0130092343315482,926.999145507812,12.0,1.87961077690125,0.0,15.5869998931885,-0.000758019974455237,0.0952422767877579,500.857421875,24.0,1.39523339271545,206.289642333984,1.95314657688141,6.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,3.0,13.0,-0.55349999666214,129.730102539062,2.0,0.0,111.870002746582,46.9592018127441,84.0675201416016,1.35000002384186,0.227556213736534,19.4371719360352,2.46499991416931,0.0273439045995474,17.592321395874,6.88482809066772,0.0360436141490936,0.38882240653038,15.8783264160156,-0.0364428348839283,401.604095458984,6.0,12.8449354171753,0.0,8.33619976043701,-0.0637168735265732,0.236620470881462,304.075469970703,17.0,0.306362241506577,232.246032714844,5.88361120223999,13.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,195.009994506836,6.0,5.0,-0.0916000008583069,241.691360473633,2.0,0.0,17.0699996948242,77.115608215332,24.6877937316895,1.89999997615814,0.119878880679607,16.2699298858643,0.690999984741211,-0.0240364763885736,6.77446889877319,11.8900699615479,0.0208512283861637,0.718996107578278,5.33209180831909,-0.0320155173540115,25.5056571960449,2.0,32.2295265197754,1.0,26.2418003082275,-0.00395995611324906,0.317445576190948,274.24072265625,16.0,0.00839055981487036,77.3750839233398,0.838591754436493,1.0
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,97.0299987792969,0.0,9.0,1.02830004692078,123.880920410156,0.0,0.0,20.2299995422363,42.2221336364746,73.9418563842773,1.78999996185303,0.169176921248436,18.3891716003418,2.02500009536743,-0.031750924885273,25.1999759674072,5.21282815933228,0.0423333868384361,0.520342409610748,13.2355670928955,-0.0476965717971325,180.296020507812,6.0,14.9076738357544,0.0,13.7958002090454,-0.00949721224606037,0.316354215145111,274.858764648438,13.0,1.05740094184875,216.947479248047,11.8063068389893,7.0
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,352.019989013672,6.0,12.0,-0.482899993658066,243.741516113281,3.0,0.0,34.1399993896484,99.821418762207,67.8999786376953,2.33999991416931,0.252506524324417,25.8719291687012,2.97699999809265,-0.0309891533106565,13.5489377975464,12.8480701446533,0.0305936671793461,0.33776119351387,12.6641836166382,-0.072013258934021,458.708984375,6.0,15.0057258605957,2.0,20.665599822998,-0.0753834694623947,0.191861912608147,332.929901123047,22.0,0.233192414045334,165.796524047852,0.718022048473358,8.0
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,358.010009765625,7.0,6.0,-1.54939997196198,337.651214599609,4.0,0.0,20.2299995422363,129.025238037109,16.9948806762695,2.00999999046326,0.0834003686904907,20.6971015930176,1.9889999628067,-0.0336307436227798,7.77446889877319,15.3048982620239,0.0488567054271698,0.607556700706482,6.33209180831909,-0.00744553282856941,93.698486328125,4.0,19.5691566467285,1.0,24.8218994140625,-0.000603174732532352,0.322004318237305,304.787200927734,21.0,2.40064024925232,44.4745712280273,14.5317258834839,0.0
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,218.070007324219,3.0,14.0,0.0885000005364418,168.765502929688,2.0,0.0,111.870002746582,68.6570663452148,96.8448944091797,1.46000003814697,0.227330312132835,22.5307579040527,2.57699990272522,0.0268555823713541,18.592321395874,9.0712423324585,0.0257195848971605,0.379169851541519,16.8783264160156,-0.0362643748521805,567.191162109375,5.0,9.8156795501709,0.0,13.8382997512817,-0.0636100769042969,0.230917051434517,367.680938720703,20.0,0.0078322496265173,238.053817749023,3.05990648269653,13.0
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,205.009994506836,5.0,4.0,-0.985700011253357,263.996734619141,1.0,0.0,26.0200004577637,87.4657287597656,22.3030204772949,1.78999996185303,0.0270461514592171,15.4747228622437,0.675000011920929,-0.00855119153857231,5.35998821258545,11.3652772903442,0.0318384952843189,0.679154396057129,4.16618537902832,-0.00479202764108777,0.0,2.0,13.3818387985229,1.0,22.3290004730225,-0.000179856477188878,0.245661273598671,311.609985351562,16.0,0.971604466438293,67.3169326782227,5.49431037902832,0.0
+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%29,916.049987792969,5.0,16.0,-0.232700005173683,298.640838623047,4.0,0.0,82.25,133.378082275391,66.0886688232422,2.11999988555908,0.408514052629471,35.9682731628418,3.06900000572205,-0.299252420663834,19.0433826446533,23.2757263183594,0.0358912162482738,0.212690114974976,17.6610164642334,0.287437975406647,1117.29040527344,3.0,6.47506809234619,5.0,58.051399230957,-0.339144915342331,0.227494657039642,345.6962890625,34.0,0.0541492886841297,147.976165771484,5.68542289733887,8.0
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,385.019989013672,8.0,7.0,1.28559994697571,273.406402587891,3.0,0.0,50.5999984741211,96.0964889526367,27.4406967163086,1.89999997615814,0.0211567878723145,25.6951026916504,2.87599992752075,0.0001715820399113,20.2555065155029,17.5848979949951,0.0208123475313187,0.230910569429398,16.4673233032227,-0.0134859783574939,290.205688476562,2.0,6.53077697753906,0.0,45.9776000976562,-0.000799812085460871,0.106442138552666,351.478576660156,22.0,1.65276730060577,78.0721740722656,2.1945972442627,0.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,566.02001953125,11.0,10.0,-0.57940000295639,327.630249023438,7.0,1.0,26.2999992370605,136.792327880859,37.5309906005859,2.23000001907349,0.272670775651932,28.1126880645752,3.02099990844727,-0.184270486235619,12.5489377975464,20.3653125762939,0.0311261024326086,0.339177906513214,10.9962759017944,0.0762014463543892,274.882537841797,4.0,3.22624015808105,2.0,38.6211013793945,-0.0233154874294996,0.309940248727798,357.443572998047,27.0,0.335704356431961,89.8901824951172,2.10539579391479,5.0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,2.0,11.0,1.35199999809265,129.808639526367,0.0,0.0,44.0200004577637,50.9132080078125,102.921272277832,1.78999996185303,0.246697813272476,22.3223781585693,2.04900002479553,-0.02916538156569,98.6506423950195,6.51962089538574,0.0407761819660664,0.420676082372665,22.8036289215088,-0.0739815384149551,511.976257324219,5.0,11.477201461792,1.0,25.9613990783691,0.0212206728756428,0.256668001413345,291.161529541016,14.0,1.82790398597717,262.408752441406,2.92418122291565,9.0
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,319.019989013672,0.0,7.0,-0.258500009775162,269.688201904297,0.0,0.0,15.2700004577637,81.1578369140625,9.40229988098145,1.78999996185303,0.165817841887474,19.0015163421631,-0.532999992370605,-0.0994803160429,7.71997594833374,15.7584838867188,0.0391626171767712,0.498373985290527,7.83092641830444,-0.0603664331138134,35.7094421386719,0.0,7.80886888504028,2.0,30.7434997558594,0.0962349399924278,0.193950444459915,276.103698730469,19.0,0.0668222531676292,31.2439250946045,2.66445088386536,0.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,328.010009765625,3.0,9.0,0.217800006270409,246.178146362305,1.0,0.0,3.24000000953674,81.0658493041992,27.3710041046143,2.23000001907349,0.0936712920665741,22.5147228240967,2.60599994659424,-0.062448363751173,9.35998821258545,14.0052766799927,0.0370104759931564,0.493833303451538,9.49855613708496,0.0101056341081858,213.384414672852,6.0,2.51621437072754,1.0,14.2913999557495,0.00502008385956287,0.11196544021368,324.202239990234,20.0,0.0474368408322334,83.1193771362305,1.54063487052917,7.0
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,233.029998779297,0.0,8.0,0.120200000703335,254.312545776367,0.0,0.0,35.8800010681152,95.840072631836,46.182933807373,1.67999994754791,0.114943027496338,20.0511379241943,1.33299994468689,-0.0504700802266598,51.9780654907227,11.7888631820679,0.0490355342626572,0.399423480033875,14.1512308120728,-0.00440049171447754,105.12735748291,3.0,14.9049777984619,2.0,32.8685989379883,0.0117171900346875,0.256222575902939,330.560180664062,17.0,0.0144480401650071,122.546852111816,9.79459476470947,3.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,10.0,1.77260005474091,129.75373840332,0.0,0.0,20.2299995422363,50.6798095703125,101.876510620117,1.67999994754791,0.224122390151024,19.9023780822754,2.12100005149841,-0.0252691581845284,33.9127311706543,4.53962087631226,0.0426672697067261,0.46854367852211,16.1873035430908,-0.0815110579133034,346.188537597656,6.0,13.4903717041016,0.0,19.4113998413086,-0.0452231466770172,0.286295801401138,321.574554443359,13.0,3.14211082458496,260.830841064453,11.5142116546631,7.0
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,217.020004272461,2.0,9.0,0.16159999370575,212.349807739258,1.0,0.0,12.0299997329712,73.5730514526367,46.469108581543,2.00999999046326,0.15069717168808,19.3113441467285,2.11500000953674,-0.0612408742308617,10.8620319366455,10.6086559295654,0.0372031778097153,0.454501152038574,9.914155960083,-0.00498858978971839,143.838577270508,6.0,6.237952709198,1.0,9.86919975280762,-0.00830716174095869,0.198910474777222,285.656616210938,17.0,0.0261145606637001,134.121200561523,3.81946682929993,7.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,850.070007324219,11.0,18.0,3.40440011024475,449.510437011719,8.0,0.0,110.959999084473,284.313415527344,115.737380981445,1.89999997615814,0.363503187894821,46.1426887512207,5.39900016784668,-0.268192201852798,51.2953643798828,30.3633117675781,0.0370748154819012,0.268412441015244,42.2656745910645,0.203071445226669,1452.2431640625,6.0,1.13896822929382,2.0,63.0668983459473,-0.198948726058006,0.182991549372673,587.686401367188,34.0,11.5899391174316,182.985244750977,5.46373748779297,6.0
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,810.010009765625,10.0,9.0,-0.66210001707077,382.114135742188,6.0,0.0,3.24000000953674,170.069198608398,28.0219688415527,2.33999991416931,0.0909432992339134,30.9426536560059,2.40599989891052,-0.0555074475705624,10.3599882125854,24.9373474121094,0.02418552339077,0.480688333511353,9.49855613708496,0.00213920301757753,386.511627197266,3.0,0.0,1.0,43.4654998779297,0.00629388960078359,0.0680053532123566,445.074340820312,31.0,0.438376396894455,62.9602012634277,0.673979163169861,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,154.020004272461,7.0,6.0,-0.47299998998642,197.145416259766,2.0,0.0,34.1399993896484,58.8086128234863,30.1746940612793,1.78999996185303,0.254677981138229,15.7383441925049,0.231000006198883,-0.0295709408819675,8.54893779754639,10.6616563796997,0.0250367373228073,0.491292715072632,6.66418409347534,-0.0769086703658104,84.0774383544922,1.0,20.0917339324951,2.0,26.0900001525879,-0.0708061456680298,0.224844977259636,215.825912475586,15.0,0.223728999495506,101.155288696289,0.975807845592499,1.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,369.0,3.0,9.0,0.572899997234344,263.672698974609,1.0,0.0,0.0,93.4958953857422,32.2387008666992,2.45000004768372,0.0,23.841516494751,5.46199989318848,0.0,9.0,13.118483543396,0.0305081643164158,0.127306953072548,9.0,0.0,221.348648071289,5.0,1.74958717823029,0.0,14.2678003311157,0.0,0.127917096018791,354.590759277344,21.0,0.328214406967163,90.9180526733398,1.72617089748383,6.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,80.0100021362305,5.0,4.0,0.783699989318848,191.916458129883,0.0,0.0,20.2299995422363,209.274368286133,95.466079711914,1.78999996185303,0.127094745635986,11.8427581787109,0.368000000715256,-0.0700253546237946,5.77446889877319,6.559241771698,0.0406087674200535,0.319673448801041,4.33209180831909,-0.0161777287721634,16.9166107177734,0.0,12.0171966552734,1.0,21.3423004150391,0.0411044731736183,0.193237349390984,450.580780029297,11.0,0.614185690879822,137.852722167969,1.79114365577698,2.0
+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%2C1H3,1360.01000976562,9.0,16.0,-2.36260008811951,457.520599365234,8.0,0.0,20.2299995422363,255.299865722656,56.0723419189453,3.0,0.0754449218511581,43.2050323486328,6.91900014877319,-0.0237379856407642,16.7744693756104,26.236967086792,0.0359727256000042,0.343831390142441,16.3320922851562,-0.0129380654543638,662.081115722656,13.0,11.8971920013428,0.0,33.7098999023438,-0.00100556772667915,0.207774221897125,501.327728271484,40.0,5.58187866210938,100.486747741699,4.58719873428345,7.0
+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-1,349.100006103516,3.0,18.0,,,2.0,0.0,114.699996948242,,,1.46000003814697,0.315698623657227,55.01513671875,,0.013379342854023,28.8050441741943,9.47686290740967,,,20.8783264160156,-0.0538613796234131,1168.08032226562,8.0,,2.0,,-0.0804107561707497,,,29.0,,,,17.0
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,399.010009765625,7.0,6.0,-1.83899998664856,312.960601806641,4.0,0.0,26.0200004577637,123.602722167969,32.380069732666,2.00999999046326,0.0296331718564034,21.6618957519531,1.92200005054474,-0.0120891109108925,7.35998821258545,15.7381048202515,0.0318291671574116,0.546405911445618,6.16618537902832,-0.00252518872730434,105.439064025879,4.0,25.105052947998,1.0,26.4794006347656,-0.000196016044355929,0.195747256278992,349.000762939453,22.0,3.38192105293274,81.9859466552734,3.41230034828186,0.0
+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%29,628.02001953125,3.0,13.0,0.921400010585785,308.282562255859,2.0,0.0,43.0900001525879,133.526580810547,54.0754661560059,2.45000004768372,0.145070344209671,31.26389503479,3.94400000572205,-0.061958696693182,14.1344566345215,16.6961040496826,0.0413740612566471,0.28043520450592,13.4982776641846,-0.00435376539826393,639.286010742188,4.0,11.6602554321289,2.0,26.5683002471924,-0.00587500585243106,0.232679039239883,364.481292724609,28.0,0.848977982997894,124.847969055176,2.49524760246277,9.0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,604.010009765625,9.0,8.0,-0.435600012540817,342.095367431641,6.0,0.0,25.2999992370605,137.300552368164,23.782642364502,2.23000001907349,0.0265686046332121,28.9822731018066,3.88100004196167,-0.0147832706570625,15.1277532577515,21.9577255249023,0.0231849979609251,0.320008009672165,11.3395700454712,0.000150809966726229,276.741485595703,4.0,12.6323671340942,0.0,40.6617012023926,0.00109141739085317,0.0750084295868874,401.351715087891,27.0,0.189747363328934,59.2563591003418,1.47847199440002,0.0
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,80.0100021362305,5.0,4.0,0.305500000715256,215.248733520508,0.0,0.0,20.2299995422363,85.6652984619141,72.7250213623047,1.78999996185303,0.095205806195736,11.8427581787109,0.294999986886978,-0.0434895046055317,5.77446889877319,6.559241771698,0.0420317202806473,0.633866548538208,4.33209180831909,-0.0059764520265162,0.0,1.0,31.6267528533936,1.0,19.6254005432129,0.00186305318493396,0.352618426084518,324.129669189453,11.0,0.0933302491903305,182.734069824219,8.44809532165527,2.0
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,489.029998779297,3.0,17.0,-0.551400005817413,253.509841918945,3.0,0.0,46.5299987792969,107.931655883789,73.3308715820312,2.55999994277954,0.345616042613983,31.953929901123,4.57399988174438,-0.163453251123428,18.3234062194824,13.8060703277588,0.0508093386888504,0.269535571336746,18.3283672332764,0.0511984340846539,814.431091308594,11.0,4.40606260299683,1.0,8.8563003540039,-0.156414017081261,0.225494459271431,311.480316162109,26.0,0.30404195189476,172.239532470703,0.680783689022064,16.0
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,252.020004272461,9.0,8.0,1.78190004825592,275.125610351562,4.0,1.0,26.2999992370605,106.134368896484,42.6817893981934,2.00999999046326,0.273704469203949,20.5919303894043,1.3289999961853,-0.19878126680851,10.5489377975464,13.8060703277588,0.0382067561149597,0.358534932136536,8.99627590179443,0.113978303968906,180.889129638672,0.0,2.26676821708679,2.0,35.5802993774414,-0.0573704764246941,0.336031466722488,340.947631835938,19.0,3.17516756057739,110.641380310059,2.40944385528564,5.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,88.0299987792969,0.0,8.0,0.0733999982476234,141.069122314453,0.0,0.0,33.1199989318848,43.4771423339844,51.5085182189941,1.67999994754791,0.180701449513435,15.5491724014282,1.41799998283386,-0.121706277132034,16.8472099304199,6.11282777786255,0.0571253597736359,0.463390409946442,10.6161994934082,0.0733332484960556,98.1826858520508,3.0,17.3670310974121,1.0,8.66679954528809,-0.05511175096035,0.295064926147461,216.543670654297,12.0,0.00538755999878049,167.128311157227,11.3185815811157,7.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,,6.0,5.0,0.821900010108948,175.720626831055,2.0,,,47.1574401855469,24.8628597259521,1.46000003814697,,12.6515512466431,0.9200000166893,,,9.56844902038574,0.0554299168288708,0.349160969257355,,,,,11.6639699935913,3.0,19.8181991577148,,0.295053899288177,159.930892944336,13.0,0.675519585609436,92.6453475952148,2.55173802375793,4.0
+InChI%3D1S%2FC5H8N2O2%2Fc1-5%282%293%288%296-4%289%297-5%2Fh1-2H3%2C%28H2%2C6%2C7%2C8%2C9%29,,0.0,9.0,0.303099989891052,213.239624023438,0.0,,,69.9289245605469,37.6130142211914,1.57000005245209,,17.9383430480957,-0.11599999666214,,,11.3856563568115,0.0611078031361103,0.299826949834824,,,,,7.65924215316772,4.0,30.521900177002,,0.228017657995224,175.209564208984,17.0,0.0918696075677872,114.696250915527,1.32660686969757,6.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,1543.0400390625,18.0,17.0,-1.13520002365112,488.40673828125,13.0,0.0,52.5999984741211,287.396209716797,58.8609237670898,2.55999994277954,0.53695148229599,45.1846199035645,3.76999998092651,-0.333634793758392,21.0978755950928,34.1713829040527,0.0347636118531227,0.204458981752396,18.9925518035889,0.117190361022949,668.157836914062,8.0,1.286829829216,4.0,59.1324005126953,-0.0435490682721138,0.169215217232704,500.483032226562,44.0,1.28867900371552,100.029411315918,2.83108615875244,3.0
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,1069.01000976562,13.0,12.0,-2.47119998931885,397.461761474609,9.0,0.0,23.7900009155273,190.352493286133,39.0121192932129,2.67000007629395,0.09846381098032,37.5562400817871,5.40500020980835,-0.0162158533930779,13.3599882125854,25.8037605285645,0.0258966535329819,0.330121904611588,12.1661853790283,-0.0282709784805775,413.832092285156,10.0,18.50266456604,1.0,42.8508987426758,-0.00442190608009696,0.144771233201027,422.872283935547,36.0,6.10682964324951,81.4584884643555,2.23545432090759,1.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,217.020004272461,2.0,9.0,-0.512099981307983,210.195068359375,1.0,0.0,29.4599990844727,69.6525344848633,40.1541633605957,2.00999999046326,0.246773108839989,19.2583446502686,1.38900005817413,-0.11570879817009,10.5489377975464,10.6616563796997,0.0479737967252731,0.436047166585922,9.99627590179443,0.00146951584611088,137.953765869141,6.0,16.1311473846436,0.0,9.8803997039795,-0.00875858776271343,0.263501137495041,252.711486816406,17.0,0.262246400117874,121.175872802734,5.71843004226685,8.0
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,233.009994506836,2.0,8.0,-0.738300025463104,234.579650878906,1.0,0.0,26.0200004577637,84.0604095458984,44.3506240844727,2.11999988555908,0.0295683071017265,19.4211368560791,2.34200000762939,-0.0122158136218786,8.35998821258545,9.17886257171631,0.0484816357493401,0.494645655155182,8.16618537902832,-0.00217621214687824,112.549018859863,5.0,7.92527341842651,1.0,8.93430042266846,-0.000379743170924485,0.179773390293121,342.322723388672,17.0,0.545086860656738,123.765205383301,6.2597279548645,6.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,34.0400009155273,6.0,5.0,1.12339997291565,84.936882019043,1.0,0.0,44.0800018310547,24.0580940246582,56.1706161499023,1.24000000953674,0.221600770950317,11.7823791503906,0.976999998092651,-0.0728827565908432,22.559965133667,4.11962080001831,0.049479428678751,0.385570347309113,9.40175247192383,-0.110800169408321,0.0,0.0,14.5163602828979,2.0,23.8766002655029,0.0728825405240059,0.247555032372475,193.331848144531,9.0,1.26202750205994,198.309844970703,0.0467116311192513,3.0
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,586.010009765625,10.0,9.0,-1.60720002651215,399.339202880859,6.0,0.0,23.7900009155273,199.252944946289,49.7047882080078,2.33999991416931,0.09846381098032,28.2754802703857,3.69799995422363,-0.0162158533930779,10.3599882125854,19.2445182800293,0.0331639349460602,0.413069576025009,9.16618537902832,-0.0282709784805775,242.073608398438,7.0,25.7552185058594,1.0,34.1161003112793,-0.00442190608009696,0.181147009134293,436.605834960938,27.0,2.58309173583984,99.617446899414,11.2455406188965,1.0
+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,1441.01000976562,16.0,15.0,3.7014000415802,474.230346679688,7.0,3.0,20.2299995422363,275.637847900391,62.1927795410156,3.0,0.0848287791013718,44.5386161804199,4.28999996185303,-0.022271515801549,16.7744693756104,28.4233818054199,0.0332341454923153,0.336263597011566,15.3320922851562,-0.0212020892649889,787.005798339844,4.0,10.7064208984375,1.0,73.6714019775391,-0.00853828620165586,0.184024453163147,533.265625,42.0,13.7003622055054,107.001647949219,2.9677574634552,2.0
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,268.019989013672,0.0,8.0,0.235799998044968,186.864944458008,0.0,0.0,0.0,57.8623313903809,38.019474029541,1.89999997615814,0.0880997404456139,21.5879306793213,2.71000003814697,-0.0181152038276196,23.4255065917969,11.7720699310303,0.0194065365940332,0.337834596633911,11.9034748077393,-0.0434028655290604,93.9672698974609,6.0,21.0569591522217,0.0,29.6734008789062,0.0181152038276196,0.164897680282593,309.647857666016,18.0,0.055601641535759,122.782928466797,0.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,547.02001953125,2.0,15.0,0.124799996614456,333.590881347656,3.0,0.0,25.7800006866455,148.034301757812,48.8886795043945,2.55999994277954,0.127998381853104,31.3215160369873,3.10599994659424,-0.0704569667577744,14.7199764251709,15.7584838867188,0.0423890128731728,0.319557011127472,15.664740562439,0.00102635368239135,589.890075683594,6.0,10.2587871551514,2.0,9.7307996749878,0.00548818614333868,0.101044669747353,383.971618652344,26.0,0.0155750401318073,110.169174194336,3.3149721622467,6.0
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,473.010009765625,8.0,7.0,0.63510000705719,290.462493896484,2.0,0.0,20.2299995422363,101.079048156738,20.0204029083252,2.11999988555908,0.0750840380787849,23.7906875610352,1.69400000572205,-0.0243248660117388,8.77446937561035,17.4913120269775,0.0298703983426094,0.58131068944931,7.33209180831909,-0.011153245344758,137.986129760742,1.0,9.40327930450439,1.0,34.4981002807617,-0.00209324085153639,0.311669677495956,315.53564453125,24.0,0.403352022171021,57.5309715270996,5.07455205917358,0.0
+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%2Fs1,851.010009765625,2.0,11.0,0.656300008296967,342.360809326172,1.0,0.0,20.2299995422363,130.092636108398,14.2974271774292,2.45000004768372,0.0752622708678246,31.7378597259521,3.21099996566772,-0.0240425206720829,11.7744693756104,21.8641395568848,0.0348445102572441,0.492011576890945,11.3320922851562,-0.0120851658284664,469.149505615234,4.0,9.13577938079834,1.0,44.9238014221191,-0.00141777843236923,0.263627767562866,338.500274658203,31.0,0.430729687213898,37.6261024475098,6.04193782806396,0.0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,604.010009765625,9.0,8.0,2.65779995918274,313.757019042969,2.0,0.0,25.2999992370605,112.879783630371,16.5533447265625,2.23000001907349,0.0244091507047415,28.9822731018066,3.41100001335144,-0.00873476453125477,15.1277532577515,21.9577255249023,0.0212409291416407,0.32842031121254,11.3395700454712,-0.00707833096385002,494.99853515625,0.0,6.05300903320312,0.0,46.7944984436035,0.00255358102731407,0.0535108782351017,359.768157958984,27.0,7.0639009475708,46.0111427307129,1.12576544284821,0.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,294.0,0.0,6.0,-1.72800004482269,259.270416259766,0.0,0.0,0.0,70.0423278808594,2.93958306312561,2.11999988555908,0.0,18.5615158081055,3.41400003433228,0.0,6.0,13.118483543396,0.0253354273736477,0.16666667163372,6.0,0.0,0.0,6.0,0.377383828163147,0.0,17.4696006774902,0.0,0.0833333358168602,270.151641845703,18.0,2.98598408699036,10.881233215332,2.04997658729553,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,251.029998779297,2.0,11.0,-0.704500019550323,214.137802124023,2.0,1.0,46.5299987792969,74.0502395629883,45.5318832397461,2.00999999046326,0.390182554721832,21.8203449249268,1.03999996185303,-0.155402511358261,13.3234071731567,11.6196556091309,0.0510129705071449,0.326055943965912,12.3283681869507,-0.0736911967396736,319.019897460938,5.0,11.7835578918457,1.0,16.1742992401123,0.106002047657967,0.198689684271812,235.656784057617,19.0,0.496320247650146,131.668685913086,2.99767827987671,10.0
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,142.070007324219,3.0,14.0,0.591199994087219,140.982467651367,2.0,0.0,66.0500030517578,56.490779876709,104.064613342285,1.46000003814697,0.406477302312851,20.1641712188721,2.83400011062622,-0.143035486340523,21.1895275115967,9.23782825469971,0.0496925078332424,0.303528368473053,17.350564956665,0.112565957009792,511.052795410156,5.0,10.4334802627563,0.0,11.8850002288818,-0.0682803615927696,0.352824836969376,315.216369628906,18.0,0.349517434835434,259.711181640625,4.44944190979004,10.0
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,157.050003051758,3.0,12.0,0.827899992465973,128.554000854492,1.0,0.0,26.0200004577637,43.1265029907227,69.4161834716797,1.67999994754791,0.373515367507935,18.9819641113281,2.83899998664856,-0.175306901335716,18.3681640625,9.6180353164673,0.033356212079525,0.278384417295456,14.4933252334595,0.0826151967048645,336.720397949219,5.0,4.71448135375977,1.0,11.5291996002197,-0.077116921544075,0.385559141635895,271.256469726562,17.0,0.685418426990509,206.919815063477,0.0,7.0
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,157.050003051758,3.0,12.0,0.827899992465973,138.15104675293,1.0,0.0,26.0200004577637,47.0861358642578,69.0795211791992,1.67999994754791,0.377680867910385,18.9819641113281,2.83899998664856,-0.166479095816612,18.3681640625,9.6180353164673,0.0363574959337711,0.274702072143555,14.4933252334595,0.0836170017719269,333.564880371094,5.0,5.42073154449463,1.0,11.5291996002197,-0.160611912608147,0.380970895290375,287.191009521484,17.0,0.685418426990509,202.679779052734,0.0,7.0
+InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,736.059997558594,2.0,22.0,2.97079992294312,289.470611572266,2.0,0.0,40.4599990844727,191.872619628906,247.483917236328,2.45000004768372,0.359791100025177,44.7255172729492,4.90100002288818,-0.0498427376151085,53.3999519348145,14.7984838485718,0.0355570912361145,0.235388368368149,30.471134185791,-0.202001109719276,2563.7197265625,10.0,7.70242881774902,0.0,41.2163009643555,0.0401734858751297,0.143682554364204,556.230285644531,33.0,8.82565307617188,373.369140625,3.3819797039032,7.0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,72.0299987792969,0.0,9.0,2.2328999042511,116.160484313965,0.0,0.0,0.0,42.691780090332,92.3822021484375,1.78999996185303,0.130278706550598,19.1003799438477,3.08400011062622,-0.0240906346589327,32.1382598876953,4.53962087631226,0.0238530430942774,0.279885351657867,14.8552122116089,-0.0340112745761871,211.006469726562,6.0,20.0336456298828,0.0,16.8467998504639,-0.015189565718174,0.212951257824898,367.524139404297,12.0,4.98584222793579,251.363632202148,6.20814657211304,6.0
+InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,1664.01000976562,10.0,17.0,-2.94020009040833,480.686126708984,9.0,0.0,26.0200004577637,281.722503662109,61.772102355957,3.10999989509583,0.0269772820174694,47.2634124755859,7.4210000038147,-0.0086592398583889,17.3599872589111,28.8565883636475,0.0334869958460331,0.282651275396347,17.1661853790283,-0.00447222637012601,743.310241699219,14.0,9.64840507507324,1.0,38.2789993286133,-0.000343370455084369,0.115978896617889,551.948791503906,44.0,8.64477634429932,105.398010253906,2.37582969665527,7.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.05999994277954,8.0,7.0,3.37639999389648,0.0,1.0,0.0,0.0,0.0,99.5189056396484,1.01999998092651,0.292480915784836,16.6000003814697,3.88199996948242,-0.109680347144604,54.2765197753906,2.51999998092651,0.0,0.16666667163372,18.7104244232178,-0.146240457892418,0.0,0.0,8.81879997253418,0.0,41.8779983520508,0.109680347144604,0.5,315.466156005859,8.0,11.4000768661499,315.466156005859,0.0,0.0
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,974.010009765625,5.0,14.0,1.57679998874664,374.419281005859,2.0,2.0,17.0699996948242,172.831802368164,40.2424278259277,2.77999997138977,0.128190889954567,37.0178604125977,3.65000009536743,-0.0316778309643269,14.7744693756104,22.8221397399902,0.0256071072071791,0.381623536348343,14.3320922851562,-0.0346379764378071,930.196899414062,3.0,15.5197973251343,1.0,60.6614990234375,-0.00588914006948471,0.197305977344513,420.931823730469,34.0,2.48629832267761,87.1803741455078,1.25341129302979,6.0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,319.019989013672,0.0,7.0,-0.80510002374649,278.906921386719,0.0,0.0,24.0599994659424,85.9112243652344,8.97020053863525,1.78999996185303,0.136016860604286,19.0015163421631,-0.312000006437302,-0.0657647103071213,7.71997594833374,14.4384841918945,0.0443908981978893,0.465595871210098,7.66474103927612,-0.0698919892311096,36.9691848754883,1.0,4.75838661193848,2.0,30.0331993103027,0.0654624551534653,0.181707128882408,285.291015625,19.0,0.648186028003693,29.1213531494141,3.39265561103821,0.0
+InChI%3D1S%2FC6H12O3%2Fc1-6%282%298-4-5%283-7%299-6%2Fh5%2C7H%2C3-4H2%2C1-2H3,,2.0,9.0,-0.673099994659424,255.202239990234,1.0,,,87.3327407836914,29.7748889923096,1.78999996185303,,20.9675159454346,-0.0379999987781048,,,16.9504833221436,0.0405445694923401,0.356111943721771,,,,,17.4639453887939,3.0,32.7230987548828,,0.190160289406776,248.992691040039,21.0,0.453063607215881,87.0076751708984,3.36959481239319,0.0
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,957.02001953125,12.0,11.0,0.178200006484985,374.504150390625,9.0,0.0,50.5999984741211,186.578826904297,61.6266822814941,2.33999991416931,0.0531855337321758,38.0694465637207,4.42999982833862,-0.029333308339119,24.2555065155029,28.6105537414551,0.0215964261442423,0.244894787669182,17.6791400909424,0.00139558664523065,555.460754394531,4.0,10.0693798065186,0.0,57.8796005249023,0.0023224176838994,0.0573998279869556,498.202270507812,34.0,0.0317552387714386,123.698120117188,0.872353792190552,0.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,135.039993286133,3.0,10.0,-0.506900012493134,150.013565063477,1.0,0.0,66.0500030517578,48.8558921813965,57.209285736084,1.67999994754791,0.158273980021477,17.3999652862549,2.57800006866455,0.00628289626911283,12.6833953857422,6.72203493118286,0.0488635115325451,0.454008400440216,11.6052093505859,-0.0645871832966805,197.748870849609,6.0,11.9728498458862,0.0,5.45039987564087,-0.0679580122232437,0.276288628578186,262.117889404297,15.0,0.256947606801987,175.66291809082,10.2743902206421,10.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,91.0100021362305,0.0,6.0,0.0,172.517028808594,0.0,0.0,12.8900003433228,42.8859748840332,18.9109191894531,1.89999997615814,0.0639998093247414,13.2339649200439,1.39999997615814,-0.0352250933647156,6.35998821258545,6.78603506088257,0.0439435318112373,0.643164932727814,6.33237028121948,0.000525138864759356,0.0,3.0,17.9198608398438,1.0,0.0,0.00270005012862384,0.203332528471947,220.727813720703,11.0,0.0,76.0727844238281,5.70363140106201,6.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,443.019989013672,0.0,15.0,-0.614400029182434,277.590301513672,2.0,0.0,29.4599990844727,137.667358398438,108.286346435547,2.55999994277954,0.235175102949142,29.3919296264648,3.93199992179871,-0.0888798013329506,15.5489377975464,12.8480701446533,0.0482296198606491,0.349955379962921,15.9962759017944,-0.0256509277969599,588.1796875,12.0,12.8864669799805,0.0,4.18370008468628,-0.00787150394171476,0.211476296186447,406.202209472656,24.0,0.377487361431122,218.346893310547,8.19636249542236,14.0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,234.029998779297,3.0,10.0,-0.831499993801117,211.118423461914,1.0,0.0,70.0999984741211,75.3315734863281,51.9899368286133,1.89999997615814,0.12496292591095,20.656343460083,2.04900002479553,-0.0458364821970463,11.4944448471069,8.08565616607666,0.0669757202267647,0.302698880434036,10.6644620895386,0.0075347600504756,292.952880859375,5.0,11.0256452560425,3.0,12.6984996795654,-0.0572878643870354,0.192760556936264,247.796432495117,18.0,0.691392242908478,145.702972412109,3.87194633483887,10.0
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,369.040008544922,0.0,9.0,-0.888100028038025,251.763305664062,0.0,0.0,59.939998626709,80.729621887207,22.091178894043,1.57000005245209,0.134244427084923,21.2015151977539,1.12999999523163,-0.0848964154720306,10.4399518966675,13.7784843444824,0.0563831962645054,0.257808536291122,10.1909141540527,-0.00606157071888447,162.253005981445,2.0,9.53691864013672,4.0,33.0928993225098,0.0382755063474178,0.175761759281158,263.430755615234,21.0,0.78872162103653,68.8935241699219,3.79489302635193,5.0
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,412.029998779297,3.0,9.0,-0.531599998474121,310.24365234375,2.0,0.0,32.7000007629395,112.084968566895,18.4385948181152,1.78999996185303,0.366603791713715,21.9323081970215,-1.0460000038147,-0.185292974114418,10.9089260101318,18.1076908111572,0.062857985496521,0.369088262319565,10.4948320388794,-0.176175087690353,168.480224609375,0.0,8.29334831237793,3.0,35.3549003601074,0.261632174253464,0.19631652534008,269.738189697266,22.0,0.282598555088043,51.036792755127,7.9518928527832,0.0
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,184.009994506836,2.0,9.0,0.676699995994568,196.637329101562,0.0,0.0,23.7900009155273,64.7270278930664,43.6255950927734,2.23000001907349,0.0950725525617599,19.8475513458252,3.09999990463257,-0.0167440250515938,9.35998821258545,8.31244945526123,0.0337243415415287,0.465333878993988,9.16618537902832,-0.0221121329814196,162.610809326172,4.0,30.8230266571045,1.0,11.7006998062134,-0.00775807676836848,0.277167707681656,262.931091308594,16.0,0.457922875881195,132.532272338867,4.06191253662109,8.0
+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%2C1-2H3,1097.03002929688,7.0,17.0,-1.48740005493164,426.446258544922,8.0,1.0,35.5299987792969,236.406616210938,70.9132461547852,2.67000007629395,0.474863916635513,40.3818588256836,4.04699993133545,-0.218447789549828,19.3234062194824,26.6541404724121,0.0365035943686962,0.258870452642441,18.6604595184326,-0.0770831108093262,856.695251464844,9.0,4.62982749938965,1.0,37.4860992431641,0.165237843990326,0.111979752779007,483.6513671875,37.0,2.21235871315002,127.918121337891,1.6692441701889,10.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.0,9.0,0.82370001077652,235.810760498047,0.0,0.0,20.2299995422363,78.4435958862305,32.2156639099121,2.23000001907349,0.0752639174461365,21.5499305725098,2.47900009155273,-0.0240341313183308,9.77446937561035,10.9320697784424,0.0347201079130173,0.554238498210907,9.33209228515625,-0.0120532419532537,163.102615356445,4.0,18.8146286010742,0.0,13.5687999725342,-0.00151138694491237,0.335192173719406,285.589691162109,19.0,0.678481698036194,96.844108581543,4.39717626571655,7.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,183.0,0.0,7.0,0.642000019550323,208.810012817383,0.0,0.0,0.0,61.7850723266602,25.7666072845459,2.23000001907349,0.0,17.6543445587158,4.38500022888184,0.0,7.0,8.74565601348877,0.0344059467315674,0.157267838716507,7.0,0.0,36.9196434020996,5.0,2.24542117118835,0.0,5.50209999084473,0.0,0.157976180315018,295.891326904297,15.0,0.412164002656937,87.0813140869141,3.38641929626465,6.0
+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%2C1-2H3,1384.0400390625,7.0,20.0,-1.20840001106262,491.227142333984,10.0,0.0,52.5999984741211,338.490264892578,136.328247070312,2.77999997138977,0.533067166805267,46.0374450683594,4.82299995422363,-0.335376560688019,23.0978755950928,29.7985534667969,0.0346984416246414,0.190817102789879,21.9925518035889,0.148624777793884,1136.38024902344,8.0,0.874914944171906,4.0,45.4515991210938,-0.0223286151885986,0.179461821913719,590.070251464844,42.0,1.46023058891296,197.843612670898,1.44482111930847,12.0
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,328.029998779297,9.0,8.0,0.140599995851517,285.215637207031,5.0,0.0,35.5299987792969,98.5970840454102,20.9066467285156,1.78999996185303,0.454492509365082,20.9675159454346,0.474000006914139,-0.253198981285095,11.3234071731567,17.908483505249,0.0361947044730186,0.378663122653961,9.66045951843262,-0.0359141528606415,141.299301147461,0.0,4.32434225082397,3.0,32.7500991821289,0.155779883265495,0.258468717336655,289.870056152344,21.0,0.0197683591395617,60.4774742126465,0.869748711585999,3.0
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,319.010009765625,0.0,7.0,-1.95070004463196,272.654296875,0.0,0.0,20.2299995422363,88.1008605957031,16.3075714111328,2.00999999046326,0.0754449218511581,19.3635158538818,1.3289999961853,-0.023737970739603,7.77446889877319,13.118483543396,0.0470479801297188,0.653121173381805,7.33209180831909,-0.0129378978163004,30.8566970825195,6.0,18.3583469390869,1.0,20.5205001831055,-0.00100534723605961,0.349662035703659,256.765289306641,19.0,3.80523037910461,50.4686317443848,13.3742303848267,0.0
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,192.039993286133,4.0,12.0,1.49979996681213,169.707626342773,2.0,0.0,26.2999992370605,65.1186370849609,82.1152877807617,1.89999997615814,0.362339735031128,24.0447578430176,2.5460000038147,-0.188664823770523,28.9744453430176,10.2732419967651,0.0271733459085226,0.339994519948959,16.8997497558594,0.104545593261719,566.345581054688,5.0,4.91879034042358,2.0,23.2196006774902,-0.137934401631355,0.318322151899338,336.001312255859,18.0,2.24940013885498,214.003112792969,0.600648164749146,9.0
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,195.009994506836,6.0,5.0,0.415300011634827,227.869003295898,2.0,1.0,17.0699996948242,71.0268325805664,26.1302242279053,1.89999997615814,0.132057368755341,16.2699298858643,1.66400003433228,-0.0442985966801643,6.77446889877319,11.8900699615479,0.0246652830392122,0.64710658788681,5.33209180831909,-0.0193438325077295,38.0709648132324,1.0,34.6094017028809,1.0,25.1109008789062,-0.00210653175599873,0.256288975477219,258.216949462891,16.0,0.172474086284637,83.8312530517578,2.17618441581726,2.0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,290.029998779297,2.0,11.0,-0.133399993181229,238.037857055664,2.0,0.0,53.310001373291,87.4296264648438,47.4744834899902,2.00999999046326,0.270350337028503,22.7851371765137,2.20600008964539,-0.130517691373825,12.9089260101318,11.7548627853394,0.0585708953440189,0.297381103038788,12.1624612808228,0.00252233794890344,406.627838134766,5.0,2.78632593154907,2.0,15.792200088501,-0.0899475887417793,0.187592387199402,260.464965820312,20.0,0.0177955608814955,129.255096435547,4.91351461410522,10.0
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,132.009994506836,4.0,3.0,-0.975000023841858,206.664169311523,1.0,0.0,26.0200004577637,49.8733329772949,8.36466121673584,1.67999994754791,0.0296333432197571,12.3811368942261,0.215000003576279,-0.0120881423354149,4.35998821258545,9.17886257171631,0.0396397635340691,0.741925239562988,3.16618514060974,-0.00252103852108121,0.0,1.0,17.5030517578125,1.0,17.7446002960205,-0.000207490578759462,0.265783756971359,217.734100341797,13.0,0.950625002384186,34.6613235473633,4.43915939331055,0.0
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,88.0199966430664,4.0,3.0,-1.18700003623962,213.494720458984,1.0,0.0,46.25,55.8731575012207,12.6176280975342,1.46000003814697,0.127010121941566,10.0895509719849,-1.27499997615814,-0.0337489172816277,5.13445711135864,6.9924488067627,0.0715183764696121,0.545916140079498,3.49827718734741,-0.0580213516950607,0.0,0.0,15.0651121139526,2.0,16.2110996246338,0.0282652117311954,0.290357887744904,185.576690673828,11.0,1.40896904468536,48.2127227783203,8.1062183380127,0.0
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,244.050003051758,4.0,13.0,-0.0353999994695187,221.511795043945,3.0,0.0,72.120002746582,90.8629913330078,77.3967971801758,1.78999996185303,0.340107887983322,23.0555515289307,2.2409999370575,-0.174256935715675,16.4578647613525,11.7824487686157,0.0363656729459763,0.320595443248749,15.2693929672241,0.0727529898285866,422.677947998047,5.0,3.77077031135559,2.0,14.8741998672485,-0.0303171742707491,0.298031270503998,357.632720947266,20.0,0.00125315994955599,188.683013916016,2.30567955970764,12.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,59.0499992370605,0.0,11.0,2.51690006256104,85.5125503540039,0.0,0.0,20.2299995422363,31.7289047241211,105.944625854492,1.57000005245209,0.280820846557617,21.4155864715576,2.21700000762939,-0.0162514057010412,42.6254844665527,3.86641407012939,0.0344260111451149,0.413545697927475,19.1390419006348,-0.115922793745995,501.830200195312,6.0,11.847975730896,0.0,25.0270004272461,-0.0690034627914429,0.251303434371948,304.941467285156,13.0,6.33478546142578,285.531280517578,9.41197395324707,7.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,628.049987792969,2.0,18.0,-1.12360000610352,250.878265380859,2.0,0.0,82.25,106.745971679688,74.2950134277344,2.23000001907349,0.408480614423752,33.7275161743164,3.76099991798401,-0.299358695745468,20.0433826446533,16.7164840698242,0.0508296750485897,0.204258933663368,19.6610164642334,0.287190735340118,1560.09875488281,6.0,2.68166565895081,5.0,34.4664001464844,-0.338165611028671,0.218649342656136,284.65087890625,29.0,1.26247692108154,174.610855102539,1.27210199832916,8.0
+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-1,106.029998779297,3.0,9.0,,,1.0,0.0,40.1300010681152,,,1.89999997615814,0.264795362949371,40.8579635620117,2.18499994277954,-0.138900905847549,14.2127227783203,7.38203477859497,,,9.66418361663818,0.0180205646902323,144.976303100586,5.0,,2.0,,-0.010925030335784,,,15.0,,,,9.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,,5.0,4.0,0.573300004005432,240.458877563477,0.0,,,80.7189102172852,31.9668350219727,1.78999996185303,,14.5099296569824,0.800999999046326,,,10.9320697784424,0.0287605337798595,0.780284762382507,,,,,32.932445526123,1.0,22.0650997161865,,0.421008199453354,274.987274169922,15.0,0.328672885894775,95.2281036376953,7.78613948822021,0.0
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,153.020004272461,2.0,9.0,-0.652700006961823,216.908325195312,1.0,1.0,37.2999992370605,75.2672119140625,45.1418685913086,2.00999999046326,0.213321149349213,17.9247589111328,2.12400007247925,-0.0543274320662022,10.5489377975464,7.51724195480347,0.0671865120530128,0.419312238693237,9.66418361663818,-0.0156051628291607,142.357681274414,5.0,14.6283826828003,1.0,8.85849952697754,-0.0910379067063332,0.254016548395157,239.559173583984,15.0,0.426017284393311,130.091796875,8.26608753204346,9.0
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,515.02001953125,5.0,11.0,-0.980700016021729,295.680603027344,3.0,1.0,26.2999992370605,365.353881835938,126.313980102539,2.23000001907349,0.267305880784988,26.7791023254395,2.36100006103516,-0.174462333321571,12.5489377975464,18.178897857666,0.0402944684028625,0.193593204021454,11.9962759017944,0.0612367428839207,342.497833251953,6.0,3.35760879516602,2.0,34.3196983337402,-0.0104256104677916,0.121865406632423,614.557556152344,25.0,0.961772501468658,90.4617385864258,2.90349769592285,5.0
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,91.0199966430664,6.0,5.0,-0.307000011205673,210.643692016602,0.0,0.0,40.4599990844727,67.5236053466797,35.2340812683105,1.67999994754791,0.222211331129074,12.6447582244873,-0.879999995231628,-0.129923298954964,7.54893827438354,6.559241771698,0.0780787020921707,0.420636683702469,5.66418409347534,-0.0055545661598444,37.582691192627,0.0,16.1839733123779,2.0,23.117000579834,0.0879452005028725,0.23176221549511,181.197113037109,12.0,0.094249002635479,109.914703369141,9.19793701171875,2.0
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,628.090026855469,8.0,14.0,3.64400005340576,,2.0,0.0,40.4599990844727,,,1.35000002384186,0.426843076944351,40.2346878051758,3.96099996566772,-0.146236464381218,65.5999298095703,18.0953121185303,,,26.3746089935303,-0.164087653160095,0.0,0.0,,3.0,74.5431976318359,0.096902571618557,,,33.0,13.278736114502,,,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,385.019989013672,8.0,7.0,0.731000006198883,289.906890869141,5.0,0.0,50.5999984741211,109.908569335938,33.8209762573242,1.89999997615814,0.0232434086501598,25.6951026916504,2.99799990653992,-0.0027900175191462,20.2555065155029,17.5848979949951,0.0207749474793673,0.229195594787598,16.4673233032227,-0.013208587653935,264.881225585938,2.0,7.94155263900757,0.0,42.6319999694824,0.00250104675069451,0.0946466848254204,379.116790771484,22.0,0.534361004829407,89.2099075317383,1.82996249198914,0.0
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,282.010009765625,7.0,6.0,-0.327899992465973,261.748077392578,3.0,1.0,20.2299995422363,88.271484375,25.4582080841064,2.00999999046326,0.0797122344374657,19.3635158538818,1.56900000572205,-0.0302930995821953,7.77446889877319,13.118483543396,0.0376327969133854,0.559560000896454,6.33209180831909,-0.00931228045374155,91.2363204956055,3.0,16.9714488983154,1.0,27.831600189209,-0.000220820147660561,0.303332686424255,290.914093017578,19.0,0.107518412172794,75.4902572631836,4.85157585144043,2.0
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,80.0199966430664,5.0,4.0,1.51279997825623,216.509796142578,2.0,0.0,0.0,85.806770324707,71.261344909668,1.57000005245209,0.0603084452450275,15.3807582855225,2.7739999294281,-0.0199051816016436,91.5161819458008,9.13924217224121,0.0213618744164705,0.464115828275681,15.3053512573242,0.00153926759958267,41.9482917785645,1.0,35.2299880981445,0.0,29.534200668335,-0.0289087221026421,0.147976875305176,396.318206787109,11.0,2.28856372833252,179.808395385742,3.73839569091797,0.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,91.0199966430664,0.0,6.0,0.285400003194809,240.497451782227,0.0,0.0,26.0300006866455,72.9678115844727,19.0859699249268,1.67999994754791,0.239799708127975,14.9431371688843,0.583999991416931,-0.177006289362907,7.13445711135864,12.4148626327515,0.0434964820742607,0.51909738779068,6.99655437469482,0.0592698305845261,0.0,1.0,13.5267238616943,2.0,7.3516001701355,-0.00216339901089668,0.177729547023773,266.065216064453,11.0,0.0814531594514847,62.9061965942383,4.18337297439575,0.0
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,1339.01000976562,14.0,13.0,-2.75979995727539,502.681701660156,10.0,0.0,17.0699996948242,298.981842041016,54.7738952636719,2.77999997138977,0.121041655540466,41.0186195373535,5.55900001525879,-0.0234891343861818,14.7744693756104,29.3813819885254,0.0230249185115099,0.35413259267807,13.3320922851562,-0.0351925380527973,480.387420654297,10.0,15.4506702423096,1.0,47.4226989746094,-0.00172985868994147,0.153220057487488,551.14404296875,40.0,7.61649608612061,92.0919952392578,0.573409140110016,1.0
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,139.009994506836,6.0,5.0,0.367900013923645,201.815582275391,1.0,0.0,20.2299995422363,71.5786514282227,54.2146797180176,1.89999997615814,0.096297264099121,14.9363441467285,0.386999994516373,-0.0196815580129623,6.77446889877319,8.74565601348877,0.0411083474755287,0.600044727325439,5.33209180831909,-0.0427490584552288,40.8301239013672,2.0,18.8999843597412,1.0,24.4908008575439,0.0116288773715496,0.321850091218948,307.159576416016,14.0,0.135350406169891,152.857971191406,5.15486812591553,2.0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,179.039993286133,2.0,11.0,0.97649997472763,157.975738525391,1.0,0.0,29.4599990844727,56.2057914733887,70.3789520263672,1.78999996185303,0.352315306663513,22.2847576141357,1.5809999704361,-0.115598127245903,27.9744453430176,9.31524181365967,0.0347605496644974,0.370684623718262,15.8997507095337,-0.0866861343383789,404.024444580078,6.0,12.9952697753906,0.0,21.1116008758545,0.00937171746045351,0.225817576050758,292.612426757812,17.0,0.95355224609375,197.811752319336,3.46191430091858,8.0
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,674.02001953125,11.0,10.0,-1.88170003890991,367.827117919922,7.0,0.0,37.2999992370605,174.216751098633,50.1158142089844,2.23000001907349,0.191857397556305,29.4462738037109,3.58699989318848,-0.0930832847952843,12.5489377975464,20.6357269287109,0.0335055068135262,0.339877158403397,10.6641836166382,0.00166334968525916,282.629791259766,7.0,9.78578853607178,2.0,35.1367988586426,-0.00427390495315194,0.265375077724457,368.724029541016,29.0,3.54079484939575,105.810470581055,1.4938782453537,3.0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,358.010009765625,7.0,6.0,0.140400007367134,301.988067626953,4.0,0.0,25.2999992370605,113.024574279785,27.0522117614746,2.00999999046326,0.0265687238425016,22.7951011657715,2.74300003051758,-0.0147826205939054,13.1277532577515,17.5848979949951,0.0217983722686768,0.405542314052582,9.33957004547119,0.000153306478750892,146.643371582031,2.0,15.2070455551147,0.0,34.8385009765625,0.0010801957687363,0.0950225442647934,374.268341064453,21.0,0.0197121594101191,72.2802581787109,1.90029239654541,0.0
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,731.02001953125,11.0,10.0,0.223100006580353,334.616912841797,6.0,0.0,20.3099994659424,132.141326904297,23.8072814941406,2.23000001907349,0.212510138750076,30.4110660552979,1.07200002670288,-0.0764127895236015,12.1344566345215,23.7089328765869,0.0273284744471312,0.400769293308258,10.8306474685669,-0.0299161802977324,348.683898925781,2.0,0.566574275493622,2.0,45.8223991394043,-0.00386526179499924,0.171093374490738,360.624969482422,30.0,0.0497736111283302,60.2863616943359,0.67796266078949,1.0
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,88.0199966430664,2.0,8.0,0.0346999987959862,191.081314086914,0.0,0.0,36.6800003051758,68.4775619506836,59.9505462646484,1.89999997615814,0.169190898537636,15.4271717071533,1.1360000371933,-0.0581484660506248,8.7199764251709,6.35282802581787,0.0544104650616646,0.407264024019241,8.49855613708496,-0.0628332123160362,83.0436706542969,4.0,25.2492961883545,2.0,6.19859981536865,0.0630652233958244,0.2759148478508,273.634033203125,12.0,0.00120408996008337,167.287353515625,17.2328186035156,8.0
+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%2C1-3H3,3446.080078125,26.0,25.0,-2.03069996833801,587.538391113281,21.0,0.0,82.2600021362305,409.123382568359,75.7586517333984,2.55999994277954,1.10208320617676,66.9289245605469,2.78999996185303,-0.837706208229065,37.0716972351074,62.5690727233887,0.0361935570836067,0.143050521612167,37.7298355102539,0.350542187690735,933.927307128906,6.0,0.362578570842743,7.0,93.4414978027344,0.190811038017273,0.171554133296013,607.726318359375,65.0,4.12374258041382,108.796318054199,0.378025144338608,5.0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,604.010009765625,9.0,8.0,-2.12540006637573,353.916381835938,6.0,0.0,20.2299995422363,138.836380004883,15.0517845153809,2.23000001907349,0.0834003686904907,26.8842735290527,3.12700009346008,-0.0336307436227798,9.77446937561035,19.6777267456055,0.0397348813712597,0.52226310968399,8.33209228515625,-0.00744553282856941,196.14469909668,6.0,13.5348491668701,1.0,30.6450996398926,-0.000603174732532352,0.276798814535141,338.960815429688,27.0,4.51732492446899,38.3694343566895,7.58683919906616,0.0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,331.010009765625,5.0,11.0,0.459199994802475,244.249542236328,1.0,0.0,20.2299995422363,95.4402542114258,57.244499206543,2.45000004768372,0.0841167643666267,25.0699291229248,2.89000010490417,-0.0306191369891167,11.7744693756104,10.9320697784424,0.0487724058330059,0.425906836986542,11.3320922851562,-0.0113081112504005,403.102691650391,5.0,8.42989349365234,1.0,18.3642997741699,1.08727454062318e-05,0.242122560739517,351.223297119141,21.0,0.210864633321762,146.499420166016,4.77777242660522,6.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,351.019989013672,10.0,9.0,-1.01300001144409,299.519897460938,5.0,0.0,47.5800018310547,127.966758728027,54.5669021606445,2.11999988555908,0.196927860379219,24.28151512146,1.36600005626678,-0.032428715378046,10.7199764251709,14.4384841918945,0.038664810359478,0.370631188154221,9.33237075805664,-0.0564901493489742,212.838973999023,6.0,23.3165550231934,2.0,33.1419982910156,-0.00824443250894547,0.162536129355431,301.595520019531,22.0,1.02616894245148,127.719680786133,10.090184211731,2.0
+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%29,784.039978027344,5.0,17.0,0.996399998664856,181.495956420898,2.0,0.0,51.0499992370605,76.5593414306641,101.376106262207,2.33999991416931,0.464573055505753,34.6278953552246,3.06699991226196,-0.329578787088394,18.6833953857422,21.5501041412354,0.0331703834235668,0.285180956125259,18.9928302764893,0.119165107607841,1047.15185546875,6.0,10.5012674331665,2.0,35.3858985900879,0.0452915504574776,0.199428483843803,328.300933837891,31.0,0.992812931537628,240.327987670898,0.338674873113632,11.0
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,810.010009765625,10.0,9.0,-2.70300006866455,408.771209716797,7.0,0.0,26.0200004577637,192.532669067383,29.3116321563721,2.33999991416931,0.0296331718564034,30.9426536560059,3.62899994850159,-0.0120891109108925,10.3599882125854,22.2973461151123,0.0325495265424252,0.432430922985077,9.16618537902832,-0.00252518872730434,267.09033203125,7.0,10.0615520477295,1.0,35.2141990661621,-0.000196016044355929,0.154916271567345,447.736083984375,31.0,7.30620908737183,62.2322998046875,3.48189830780029,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,140.020004272461,0.0,8.0,-0.92059999704361,181.247421264648,0.0,0.0,40.4599990844727,55.6828308105469,38.7012939453125,1.89999997615814,0.166801989078522,16.164758682251,1.29900002479553,-0.0340428240597248,9.54893779754639,6.559241771698,0.0684055685997009,0.400645881891251,8.66418361663818,-0.082119107246399,60.4979057312012,6.0,11.193151473999,0.0,5.12919998168945,0.0340428240597248,0.244030743837357,186.475784301758,14.0,0.847504377365112,125.972579956055,8.84267711639404,8.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1360.01000976562,3.0,16.0,3.29410004615784,425.127258300781,2.0,0.0,20.2299995422363,224.932846069336,55.009033203125,3.0,0.0750797763466835,43.2050323486328,5.95699977874756,-0.0243459865450859,16.7744693756104,26.236967086792,0.0222922191023827,0.3845494389534,16.3320922851562,-0.0112260207533836,1646.66882324219,3.0,2.09174251556396,0.0,46.3203010559082,-0.00184562150388956,0.232796147465706,519.673889160156,40.0,10.851095199585,103.968086242676,0.926986992359161,7.0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,652.0,3.0,12.0,2.26370000839233,316.787719726562,2.0,1.0,0.0,132.025405883789,41.6659889221191,2.77999997138977,0.00121217640116811,31.788688659668,6.96000003814697,-0.00027736253105104,12.0,17.4913120269775,0.0303062684834003,0.155320033431053,12.0,-0.000279504369245842,574.133850097656,4.0,3.73672342300415,0.0,29.2740001678467,-4.66834135295358e-05,0.0986850187182426,416.763000488281,28.0,5.12433767318726,99.9752655029297,1.64606857299805,8.0
+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-1,466.019989013672,4.0,10.0,,,1.0,0.0,0.0,,,2.23000001907349,0.114621914923191,31.6251010894775,3.46499991416931,-0.0831901207566261,121.998649597168,17.9448986053467,,,10.664740562439,0.0192621946334839,347.911804199219,6.0,,0.0,,0.00600936589762568,,,25.0,,,,7.0
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,469.019989013672,7.0,13.0,1.07439994812012,306.265502929688,4.0,0.0,26.2999992370605,135.755218505859,60.7241477966309,2.45000004768372,0.268662869930267,28.9655151367188,3.62199997901917,-0.189448982477188,14.5489377975464,15.9924840927124,0.0414041541516781,0.3036068379879,13.9962759017944,0.101356007158756,440.771453857422,5.0,0.415026158094406,2.0,25.4330997467041,-0.0470252819359303,0.285148501396179,397.026306152344,25.0,1.15433537960052,136.994445800781,3.21934533119202,6.0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,639.02001953125,10.0,9.0,3.24839997291565,320.393615722656,3.0,0.0,50.5999984741211,130.364349365234,35.1935653686523,2.11999988555908,0.0196872893720865,31.8822746276855,3.66599988937378,0.00226076738908887,22.2555065155029,21.9577255249023,0.0191375967115164,0.182692155241966,18.4673233032227,-0.0132690677419305,544.869812011719,0.0,3.95485901832581,0.0,54.5880012512207,-0.00348744099028409,0.0512381382286549,406.888092041016,28.0,10.5521020889282,86.4944610595703,1.10515522956848,0.0
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,217.009994506836,2.0,9.0,0.449600011110306,208.11735534668,1.0,1.0,17.0699996948242,67.3388290405273,37.3534202575684,2.23000001907349,0.130894526839256,20.216344833374,3.40300011634827,-0.0453170649707317,9.77446937561035,9.70365619659424,0.0383317954838276,0.487374514341354,9.33209228515625,-0.0155455488711596,161.649627685547,4.0,25.1503295898438,1.0,11.7959995269775,-0.00417868467047811,0.245790988206863,271.958129882812,17.0,0.202140167355537,115.444465637207,3.69484210014343,8.0
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,176.020004272461,5.0,4.0,-1.76460003852844,274.97705078125,2.0,0.0,52.0400009155273,103.759376525879,38.624813079834,1.57000005245209,0.061121940612793,14.1479301452637,-0.984000027179718,-0.0200450010597706,5.71997594833374,9.61207008361816,0.0587081015110016,0.471571564674377,4.33237028121948,0.00138093659188598,21.0899085998535,1.0,18.1111621856689,2.0,20.7801990509033,-0.029267393052578,0.16896003484726,299.7900390625,15.0,3.11381316184998,102.361236572266,6.8176417350769,0.0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,200.009994506836,0.0,8.0,0.181700006127357,208.557708740234,0.0,0.0,20.2299995422363,67.5159149169922,37.2837409973145,2.11999988555908,0.0752639174461365,18.4563446044922,2.15599989891052,-0.0240341164171696,8.77446937561035,8.74565601348877,0.0428255349397659,0.57377564907074,8.33209228515625,-0.0120530817657709,70.842643737793,5.0,24.5433979034424,0.0,8.06669998168945,-0.00151115446351469,0.347007542848587,259.494110107422,16.0,0.033014889806509,115.170051574707,7.44622182846069,7.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,106.040000915527,2.0,10.0,0.697700023651123,127.384117126465,1.0,0.0,45.8199996948242,46.5502815246582,86.9905395507812,1.67999994754791,0.107667833566666,18.1111717224121,2.77900004386902,0.00154757336713374,19.6216793060303,6.048828125,0.0229079537093639,0.252347499132156,13.2248544692993,-0.0129320975393057,231.102996826172,6.0,18.2485771179199,0.0,8.50139999389648,-0.0385814048349857,0.248479709029198,365.432373046875,14.0,0.486785292625427,238.048248291016,1.4534695148468,9.0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,385.0,8.0,7.0,3.11240005493164,303.337524414062,1.0,2.0,0.0,111.846389770508,24.1075096130371,2.33999991416931,0.00670999940484762,23.4151020050049,3.12800002098083,-0.00372301391325891,8.0,15.3048982620239,0.0263432264328003,0.1672582924366,7.0,0.00121886190026999,185.932998657227,0.0,0.378723442554474,0.0,40.2053985595703,0.000971426081378013,0.136309921741486,368.719268798828,22.0,9.68703365325928,65.3817443847656,2.77421832084656,4.0
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,88.0299987792969,0.0,8.0,0.284900009632111,205.200942993164,0.0,0.0,33.1199989318848,78.9553375244141,69.0932464599609,1.67999994754791,0.182701244950294,16.4191722869873,1.25600004196167,-0.073107123374939,52.3925476074219,6.98282814025879,0.0599475279450417,0.482346028089523,14.3171377182007,-0.0586676821112633,81.7845764160156,3.0,17.9126148223877,1.0,11.4834003448486,0.0627846419811249,0.294250011444092,281.015319824219,12.0,0.0811680108308792,179.569869995117,11.2482662200928,7.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,4.0,11.0,-0.532000005245209,219.467437744141,1.0,0.0,52.8199996948242,76.2377700805664,44.4324607849121,2.00999999046326,0.223567694425583,22.7851371765137,1.66600000858307,-0.105715855956078,12.9089260101318,11.158863067627,0.053569532930851,0.338392823934555,11.9965543746948,0.0160901062190533,331.091003417969,6.0,11.8053779602051,2.0,16.4654006958008,-0.0116178514435887,0.205735564231873,216.001388549805,20.0,0.28302401304245,127.908767700195,4.41020202636719,10.0
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,226.020004272461,6.0,5.0,-0.504800021648407,263.375671386719,3.0,0.0,32.2599983215332,86.9585952758789,22.053243637085,1.67999994754791,0.158862069249153,16.2767238616943,-0.462000012397766,-0.0632346495985985,7.13445711135864,12.6852769851685,0.0427316911518574,0.51308262348175,5.66446256637573,-0.0640473663806915,49.2192535400391,0.0,19.7408275604248,2.0,25.2794990539551,0.0677055940032005,0.27290004491806,276.829498291016,17.0,0.25482302904129,66.7937240600586,3.86374926567078,0.0
+InChI%3D1S%2FC2H3N%2Fc1-2-3%2Fh1H3,,3.0,2.0,0.044599998742342,228.571029663086,0.0,,,66.5703506469727,18.2537651062012,1.57000005245209,,6.62037897109985,0.0309999994933605,,,3.93962097167969,0.0422091297805309,1.0,,,,,62.6747741699219,1.0,11.6230001449585,,0.425096929073334,228.571029663086,6.0,0.00198915996588767,62.6747741699219,21.3498554229736,1.0
+InChI%3D1S%2FC14H14NO4PS%2Fc1-2-18-20%2821%2C14-6-4-3-5-7-14%2919-13-10-8-12%289-11-13%2915%2816%2917%2Fh3-11H%2C2H2%2C1H3,,6.0,22.0,0.766600012779236,341.962524414062,6.0,,,212.509506225586,173.679321289062,2.23000001907349,,44.813102722168,6.44199991226196,,,26.7328987121582,0.0310669969767332,0.248583093285561,,,,,0.38228565454483,1.0,30.2910995483398,,0.15088726580143,615.802124023438,35.0,0.58767557144165,279.478424072266,0.132994011044502,19.0
+InChI%3D1S%2FC3H8O%2Fc1-2-3-4%2Fh4H%2C2-3H2%2C1H3,,4.0,3.0,-0.685400009155273,219.039566040039,1.0,,,61.4859466552734,17.3104953765869,1.67999994754791,,11.4163436889648,0.282000005245209,,,8.74565601348877,0.0432270057499409,0.805009663105011,,,,,21.3897361755371,1.0,16.0870990753174,,0.426643073558807,226.483703613281,12.0,0.469773173332214,61.6674766540527,11.7977733612061,0.0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,135.029998779297,2.0,10.0,0.0916000008583069,205.368209838867,1.0,1.0,37.2999992370605,80.0101165771484,71.7729721069336,1.89999997615814,0.25451734662056,19.4379653930664,2.0090000629425,-0.0616728328168392,19.2616920471191,6.84403514862061,0.0556645095348358,0.4108926653862,12.6159210205078,0.00167034287005663,257.094512939453,5.0,11.3390026092529,1.0,14.474100112915,-0.0852982550859451,0.248917564749718,294.236267089844,15.0,0.00839055981487036,184.225296020508,5.46802043914795,9.0
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,46.0900001525879,3.0,15.0,2.13969993591309,52.4621772766113,2.0,0.0,91.6399993896484,21.7250003814697,149.760345458984,1.12999999523163,0.309976428747177,23.1747932434082,2.85800004005432,0.0712371617555618,41.956111907959,4.86520719528198,0.0108635956421494,0.142810046672821,23.4014472961426,-0.069266676902771,1044.51696777344,6.0,8.64759826660156,0.0,22.6184005737305,-0.244723379611969,0.198917925357819,414.107879638672,16.0,4.57831621170044,361.645721435547,0.713149845600128,12.0
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,515.010009765625,3.0,11.0,1.09590005874634,274.750579833984,1.0,0.0,20.2299995422363,105.354637145996,41.6835441589355,2.45000004768372,0.0754449218511581,27.7371025085449,4.05000019073486,-0.0237379856407642,11.7744693756104,15.3048982620239,0.0367771908640862,0.475043147802353,11.3320922851562,-0.0129380654543638,406.163848876953,5.0,24.2704677581787,0.0,21.6914005279541,-0.00100556970573962,0.28706431388855,310.530029296875,25.0,1.20099675655365,108.705009460449,6.26789426803589,7.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,604.010009765625,9.0,8.0,-1.26059997081757,339.733520507812,5.0,0.0,20.2299995422363,126.763679504395,12.4599180221558,2.23000001907349,0.0831926763057709,26.8842735290527,2.85500001907349,-0.0340108722448349,9.77446937561035,19.6777267456055,0.0401194766163826,0.525565028190613,8.33209228515625,-0.00637883879244328,226.124649047852,4.0,8.4266996383667,1.0,35.0635986328125,-0.00116552773397416,0.278763711452484,329.307891845703,27.0,1.58911240100861,33.3932571411133,7.74553155899048,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,169.020004272461,8.0,7.0,-0.437000006437302,280.781677246094,3.0,0.0,47.5800018310547,114.338638305664,51.4857940673828,1.89999997615814,0.197031334042549,18.0943431854248,0.228000000119209,-0.0318293534219265,8.7199764251709,10.065655708313,0.0488320738077164,0.436140477657318,7.33237028121948,-0.0521659031510353,110.238548278809,4.0,27.4120788574219,2.0,27.3187999725342,0.00860859267413616,0.191265404224396,281.159057617188,16.0,0.190969005227089,126.433792114258,11.7594013214111,2.0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,619.010009765625,0.0,13.0,-0.853399991989136,302.247131347656,0.0,0.0,17.0699996948242,107.676948547363,19.2404308319092,2.45000004768372,0.117957569658756,27.7371025085449,1.84200000762939,-0.025341572239995,11.7744693756104,16.2628974914551,0.0330898277461529,0.507873058319092,13.3320922851562,-0.0262378212064505,285.347045898438,5.0,22.9248828887939,1.0,42.521800994873,-0.00696497270837426,0.236114040017128,311.115661621094,25.0,0.728291571140289,54.0075187683105,6.08888387680054,2.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,604.010009765625,9.0,8.0,-1.18029999732971,353.700408935547,6.0,0.0,9.22999954223633,135.203262329102,10.9145736694336,2.23000001907349,0.167645782232285,26.8842735290527,2.72000002861023,-0.0912995636463165,9.77446937561035,21.5937252044678,0.0293311774730682,0.560956358909607,8.66418361663818,-0.00174596952274442,184.786926269531,4.0,5.25590658187866,1.0,34.4873008728027,0.00731924269348383,0.082998275756836,372.884063720703,27.0,1.39310812950134,28.5532245635986,1.77733683586121,0.0
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,192.039993286133,3.0,12.0,3.24519991874695,100.279243469238,2.0,0.0,0.0,70.6801071166992,43.317741394043,1.89999997615814,0.118335634469986,30.2807579040527,6.31400012969971,-0.0654089227318764,185.032363891602,11.7192420959473,0.0149718308821321,0.17404505610466,34.6107025146484,0.0229575634002686,1282.66845703125,4.0,1.20941174030304,0.0,42.030200958252,0.0159539636224508,0.0943442583084106,124.013648986816,18.0,10.5313234329224,327.025756835938,1.34825909137726,6.0
+InChI%3D1S%2FC6H14O2%2Fc1-5%287%294-6%282%2C3%298%2Fh5%2C7-8H%2C4H2%2C1-3H3,,8.0,7.0,-0.0700000002980232,264.281707763672,2.0,,,89.2416458129883,24.7835826873779,1.89999997615814,,21.4991016387939,0.486999988555908,,,15.3048982620239,0.0442921780049801,0.439341247081757,,,,,7.03171014785767,2.0,32.6455993652344,,0.23552143573761,255.016693115234,22.0,0.00490000005811453,73.3945159912109,4.39742279052734,0.0
+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%29,544.030029296875,3.0,17.0,-0.541899979114532,273.314086914062,2.0,0.0,52.8199996948242,120.963752746582,74.9146270751953,2.55999994277954,0.227246761322021,32.9187240600586,4.63000011444092,-0.096268817782402,17.9089260101318,13.3452768325806,0.0540247410535812,0.260224342346191,17.9965553283691,0.0189494118094444,901.506713867188,11.0,6.99588346481323,2.0,11.0410003662109,-0.110300146043301,0.158806562423706,331.034698486328,27.0,0.293655604124069,169.26741027832,3.80120277404785,16.0
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,157.039993286133,3.0,12.0,1.97899997234344,160.865447998047,1.0,0.0,17.0699996948242,66.9355773925781,106.200859069824,1.89999997615814,0.263634711503983,24.7559642791748,2.58599996566772,-0.0313687138259411,35.9127311706543,7.68403482437134,0.0229445528239012,0.38729339838028,18.1873035430908,-0.0865208059549332,657.121887207031,5.0,16.5665740966797,1.0,27.6172008514404,-0.0290437769144773,0.212869361042976,373.321411132812,17.0,3.91644096374512,255.231216430664,0.241000354290009,8.0
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,251.039993286133,4.0,10.0,-2.56329989433289,,2.0,0.0,40.1300010681152,,,1.78999996185303,0.380399882793427,23.2051372528076,0.781000018119812,-0.199464559555054,20.6216793060303,13.4948625564575,,,11.1627397537231,-0.108492955565453,213.443450927734,3.0,,2.0,9.5034999847412,0.192170277237892,,,20.0,6.57050704956055,,,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,404.049987792969,2.0,18.0,0.543600022792816,213.792419433594,3.0,0.0,55.0499992370605,99.9517669677734,118.621147155762,2.23000001907349,0.278544008731842,32.1403427124023,4.66699981689453,-0.0590477026998997,27.3961486816406,12.3376560211182,0.0299224592745304,0.308893978595734,21.8890380859375,-0.096209116280079,951.216979980469,12.0,3.52757692337036,0.0,10.1204996109009,-0.0473708882927895,0.157588109374046,456.097808837891,25.0,0.295500963926315,253.725402832031,0.381606876850128,16.0
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,289.010009765625,2.0,9.0,-0.153400003910065,233.723266601562,1.0,0.0,20.2299995422363,80.4934158325195,38.1153602600098,2.23000001907349,0.0754449218511581,21.5499305725098,2.93600010871887,-0.0237379856407642,9.77446937561035,10.9320697784424,0.0400959141552448,0.53296959400177,9.33209228515625,-0.0129380654543638,163.543014526367,6.0,19.2613506317139,0.0,12.9151000976562,-0.00100556772667915,0.322068750858307,286.554840087891,19.0,0.0235315598547459,110.672981262207,6.98944854736328,7.0
+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%2C1-3H3,1102.02001953125,3.0,20.0,1.20969998836517,378.879974365234,4.0,1.0,26.2999992370605,208.044738769531,93.4711380004883,3.10999989509583,0.290812760591507,43.5262756347656,6.55200004577637,-0.110439784824848,20.5489387512207,22.5517253875732,0.0353513173758984,0.265791296958923,20.9962768554688,-0.0310250259935856,1239.00732421875,10.0,3.79985594749451,1.0,27.0398006439209,0.0017357433680445,0.128366842865944,487.818084716797,37.0,1.46337413787842,170.224639892578,2.02655601501465,15.0
+InChI%3D1S%2FC8H12O2%2Fc1-8%282%294-6%289%293-7%2810%295-8%2Fh3-5H2%2C1-2H3,,0.0,10.0,0.49099999666214,231.505889892578,0.0,,,76.8159866333008,33.2819366455078,2.11999988555908,,23.6855163574219,0.573000013828278,,,15.0344839096069,0.0226052179932594,0.405226320028305,,,,,18.2338104248047,2.0,37.964298248291,,0.190567582845688,241.475112915039,22.0,0.24108099937439,100.304183959961,0.395544171333313,2.0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,352.049987792969,12.0,11.0,1.11039996147156,254.330673217773,6.0,0.0,52.5999984741211,111.188346862793,79.9382247924805,1.67999994754791,0.64945262670517,25.0427227020264,1.38699996471405,-0.289221823215485,22.8106288909912,18.1932773590088,0.0233328063040972,0.226982742547989,14.9442892074585,-0.0827962681651115,408.977111816406,1.0,4.01427459716797,4.0,41.502799987793,-0.155701458454132,0.213865876197815,338.867401123047,23.0,1.23298811912537,182.849578857422,0.443902343511581,3.0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,489.029998779297,1.0,17.0,-0.269400000572205,280.087371826172,2.0,0.0,43.0900001525879,138.512802124023,106.051322937012,2.55999994277954,0.188762947916985,33.6299285888672,4.11700010299683,-0.0388695523142815,24.8472099304199,11.6500701904297,0.0419689603149891,0.273009747266769,19.4500141143799,-0.0287047419697046,1092.20971679688,10.0,5.05766344070435,2.0,15.1836996078491,-0.0370303988456726,0.175796866416931,446.191314697266,26.0,0.0725763589143753,214.446868896484,0.464400261640549,15.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,494.070007324219,14.0,13.0,0.532599985599518,302.801361083984,5.0,0.0,99.7900009155273,138.803283691406,71.3246688842773,1.46000003814697,0.500825941562653,29.5943088531494,0.953999996185303,-0.35731640458107,23.5311241149902,22.6656913757324,0.0377795845270157,0.217999920248985,18.8864231109619,0.0755857601761818,706.517272949219,0.0,7.31969165802002,4.0,53.7678985595703,0.117517948150635,0.204176470637321,352.066986083984,27.0,0.283662766218185,155.595794677734,1.72726905345917,9.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,37.0099983215332,4.0,3.0,0.408399999141693,184.775024414062,1.0,2.0,17.0699996948242,59.3094444274902,43.7199478149414,1.67999994754791,0.137713983654976,8.74917221069336,0.293000012636185,-0.0556201115250587,4.77446889877319,5.33082818984985,0.0502809248864651,0.704080760478973,3.33209204673767,-0.0122001171112061,0.0,0.0,37.7768745422363,1.0,16.3659992218018,-0.00103676482103765,0.33529144525528,267.327728271484,8.0,0.166790559887886,136.206893920898,17.3456420898438,4.0
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,109.019996643066,4.0,3.0,-1.47660005092621,224.538619995117,1.0,0.0,52.0400009155273,59.3189735412598,10.4729442596436,1.46000003814697,0.0673389583826065,11.0543441772461,-1.34200000762939,-0.0168347395956516,4.71997594833374,7.42565584182739,0.0623675547540188,0.5,3.33237051963806,-0.0336694791913033,0.0,0.0,7.21584558486938,2.0,17.8686008453369,0.0168347395956516,0.179841175675392,224.538619995117,12.0,2.18034744262695,39.6429710388184,4.59113740921021,0.0
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,91.0299987792969,6.0,5.0,1.29009997844696,169.590301513672,2.0,0.0,20.2299995422363,59.8732299804688,64.7684631347656,1.46000003814697,0.159825444221497,16.1827583312988,1.5809999704361,-0.0318429954349995,93.2906494140625,9.13924217224121,0.0448364540934563,0.587085962295532,16.6374435424805,-0.0662257596850395,33.2800483703613,1.0,25.9821681976318,1.0,32.5850982666016,-0.0101871890947223,0.312619924545288,266.315826416016,12.0,1.6643580198288,183.456008911133,13.2783231735229,0.0
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,52.0200004577637,4.0,3.0,0.307200014591217,169.269927978516,1.0,0.0,20.2299995422363,46.4330215454102,28.8148593902588,1.46000003814697,0.144259199500084,9.83596515655518,0.266000002622604,-0.0369667001068592,12.4872226715088,5.88603496551514,0.0532479174435139,0.697343468666077,5.28382921218872,-0.0696160346269608,0.0,0.0,25.4400825500488,1.0,17.6046009063721,0.034453134983778,0.371335417032242,205.55598449707,9.0,0.0943718403577805,105.04354095459,11.9852466583252,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,124.029998779297,3.0,9.0,-0.0465999990701675,162.480743408203,1.0,0.0,45.8199996948242,53.7570686340332,55.7059211730957,1.78999996185303,0.065277062356472,16.5979652404785,2.89400005340576,0.00701689021661878,10.9089260101318,6.72203493118286,0.0315909199416637,0.254671931266785,10.2731170654297,-0.0229502823203802,126.101943969727,6.0,11.5391521453857,0.0,2.88579988479614,-0.0154836475849152,0.254047274589539,330.851898193359,14.0,0.00217155995778739,168.371170043945,1.67778337001801,9.0
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,154.009994506836,0.0,7.0,0.642000019550323,229.547210693359,0.0,0.0,12.8900003433228,68.0641632080078,19.8569068908691,2.00999999046326,0.063943512737751,16.3275508880615,1.51199996471405,-0.0353187918663025,7.35998821258545,8.97244930267334,0.036788497120142,0.607515275478363,7.33237028121948,0.000924002146348357,34.5189247131348,2.0,17.3560161590576,1.0,5.50209999084473,0.00229194154962897,0.192901566624641,267.946014404297,14.0,0.412164002656937,66.967658996582,4.28444719314575,6.0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,469.049987792969,2.0,13.0,0.764599978923798,260.582244873047,2.0,0.0,72.7099990844727,101.943992614746,51.1061058044434,1.78999996185303,0.38701993227005,28.7855167388916,-0.247999995946884,-0.213902652263641,21.3966674804688,20.1344833374023,0.0268349535763264,0.258083432912827,16.3310813903809,0.154560446739197,862.436950683594,1.0,8.74640846252441,4.0,52.3466987609863,-0.3128522336483,0.200389608740807,315.307891845703,25.0,0.584613144397736,130.633926391602,0.825559735298157,8.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,,0.0,6.0,-0.261799991130829,201.818634033203,0.0,,,50.4843788146973,12.0892753601074,1.67999994754791,,13.978343963623,-0.379999995231628,,,12.5776557922363,0.047974955290556,0.5,,,,,12.0750389099121,2.0,22.0869998931885,,0.093886747956276,201.818634033203,14.0,0.0685392394661903,48.3286323547363,0.280498087406158,0.0
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,731.02001953125,11.0,10.0,-1.72990000247955,365.746704101562,7.0,1.0,20.3099994659424,155.817001342773,25.6797428131104,2.23000001907349,0.214923158288002,30.4110660552979,2.31599998474121,-0.170691668987274,12.1344566345215,23.7089328765869,0.0320783890783787,0.333715349435806,10.8306474685669,0.102688163518906,376.435211181641,4.0,13.8755989074707,2.0,41.6621017456055,-0.0304331202059984,0.222106233239174,382.854766845703,30.0,2.99255394935608,60.2776412963867,2.34694027900696,3.0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,106.040000915527,0.0,10.0,0.568000018596649,143.809478759766,0.0,0.0,40.4599990844727,54.6842651367188,89.9095611572266,1.67999994754791,0.261346518993378,19.1911716461182,1.49100005626678,-0.0333403162658215,26.9744453430176,5.21282815933228,0.0512944236397743,0.366105407476425,14.5676584243774,-0.0824528485536575,259.969329833984,6.0,16.9739608764648,0.0,16.3603992462158,-0.0375123396515846,0.222823843359947,243.824737548828,14.0,0.322623997926712,236.445465087891,7.19680690765381,8.0
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,10.0,3.79999995231628,122.524139404297,0.0,0.0,20.2299995422363,56.0688934326172,153.342651367188,1.67999994754791,0.112901046872139,29.4123783111572,3.73499989509583,-0.0187863036990166,342.690460205078,14.0496206283569,0.0293576996773481,0.653269469738007,39.0298500061035,-0.0442153625190258,863.8642578125,6.0,17.0416049957275,0.0,44.4031982421875,0.00215482874773443,0.396946519613266,392.483001708984,13.0,14.4399995803833,335.090911865234,15.4989414215088,7.0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,428.010009765625,8.0,7.0,-0.488299995660782,369.270111083984,5.0,0.0,0.0,171.565795898438,44.2946853637695,2.11999988555908,0.0292395427823067,25.3718948364258,4.36999988555908,-0.011964843608439,51.2580909729004,17.6881046295166,0.0233354885131121,0.310888767242432,12.6526756286621,-0.0024591232649982,194.621551513672,5.0,26.2468166351318,0.0,33.7680015563965,-0.000189749858691357,0.0989908128976822,464.607879638672,23.0,0.23843689262867,95.3377838134766,2.35850024223328,0.0
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,64.0599975585938,0.0,12.0,2.05660009384155,109.578620910645,0.0,0.0,40.4599990844727,45.7305297851562,128.434448242188,1.46000003814697,0.388659000396729,22.217586517334,1.68299996852875,-0.00255934405140579,44.3999519348145,3.86641407012939,0.0448310077190399,0.293390810489655,20.471134185791,-0.19413349032402,663.156982421875,6.0,7.09376573562622,0.0,27.5916004180908,-0.0915005579590797,0.179367944598198,317.1513671875,14.0,4.22960376739502,307.752166748047,5.54724502563477,8.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,44.0200004577637,5.0,4.0,1.51820003986359,190.529449462891,1.0,2.0,0.0,71.610725402832,69.6534118652344,1.57000005245209,0.0772592276334763,12.3071718215942,2.09899997711182,-0.0332078598439693,20.4255065917969,5.21282815933228,0.029370503500104,0.476484477519989,7.90347480773926,0.0113530382514,28.1061096191406,0.0,36.4689674377441,0.0,25.2765998840332,-0.0365978591144085,0.231378927826881,375.851196289062,9.0,2.30493116378784,185.321762084961,11.5423889160156,2.0
+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%2Fs1,2454.02001953125,2.0,24.0,1.96809995174408,473.765655517578,2.0,2.0,37.2999992370605,274.963317871094,61.8756675720215,3.44000005722046,0.194829627871513,56.807788848877,6.31599998474121,-0.0969144254922867,23.5489387512207,33.7542114257812,0.0419266261160374,0.229145035147667,24.6641845703125,0.0143301393836737,3418.43774414062,7.0,4.80298185348511,2.0,89.8181991577148,-0.00477427337318659,0.183492049574852,484.362060546875,52.0,3.8734176158905,106.612648010254,2.72371244430542,3.0
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,394.019989013672,2.0,15.0,-0.263799995183945,292.771453857422,2.0,0.0,29.9599990844727,133.578918457031,74.5911865234375,2.55999994277954,0.183282747864723,29.023136138916,3.64800000190735,-0.0567022152245045,15.1344566345215,12.1168632507324,0.0443251505494118,0.31835675239563,15.6644620895386,-0.0137330321595073,744.569702148438,7.0,11.1154546737671,2.0,5.34600019454956,0.00177895079832524,0.213520795106888,393.155548095703,23.0,0.0695904418826103,163.485153198242,4.37814140319824,14.0
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,195.009994506836,6.0,5.0,-0.682299971580505,228.006744384766,3.0,1.0,17.0699996948242,66.3184432983398,18.2821178436279,1.89999997615814,0.132066652178764,16.2699298858643,1.72500002384186,-0.0442661456763744,6.77446889877319,11.8900699615479,0.0300483498722315,0.64323902130127,5.33209180831909,-0.0192883852869272,45.4917640686035,3.0,34.4025497436523,1.0,22.5650005340576,-0.00233783689327538,0.254211097955704,237.378448486328,16.0,0.465533286333084,62.8550071716309,2.39038419723511,1.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,352.029998779297,2.0,12.0,-0.765999972820282,274.190490722656,2.0,0.0,46.5299987792969,112.932807922363,56.7100219726562,2.11999988555908,0.375971794128418,24.9139308929443,1.32000005245209,-0.122756130993366,14.3234071731567,13.8060703277588,0.0374114252626896,0.332659155130386,13.3283681869507,-0.0293258633464575,458.888580322266,5.0,11.3306112289429,1.0,20.6508007049561,-0.117153704166412,0.201584324240685,310.934356689453,22.0,0.586755990982056,137.686721801758,1.32891845703125,10.0
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,520.010009765625,8.0,7.0,-2.12700009346008,331.388275146484,5.0,0.0,26.0200004577637,121.714302062988,13.1847629547119,2.11999988555908,0.0296331718564034,24.7554817199707,2.4909999370575,-0.0120891109108925,8.35998821258545,17.9245185852051,0.0350510068237782,0.502277791500092,7.16618537902832,-0.00252518872730434,156.612869262695,5.0,11.7754688262939,1.0,29.3910007476807,-0.000196016044355929,0.179938569664955,343.841949462891,25.0,4.52412891387939,35.8978004455566,3.97264862060547,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,520.059997558594,6.0,21.0,2.43160009384155,217.519714355469,3.0,0.0,20.2299995422363,141.582809448242,282.083374023438,2.33999991416931,0.292380005121231,42.3431358337402,6.1100001335144,-0.099749594926834,59.3382377624512,11.9388628005981,0.0361912623047829,0.277961194515228,31.0907783508301,-0.0886950492858887,2800.99780273438,10.0,4.49629878997803,1.0,37.0377998352051,0.0762806907296181,0.225426197052002,587.241455078125,29.0,5.91267871856689,433.376708984375,5.72110557556152,6.0
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,979.010009765625,11.0,10.0,-2.9909999370575,437.397125244141,8.0,0.0,26.0200004577637,216.175765991211,28.0897445678711,2.45000004768372,0.0296331718564034,34.0362396240234,4.19799995422363,-0.0120891109108925,11.3599882125854,24.4837608337402,0.0317233577370644,0.404318630695343,10.1661853790283,-0.00252518872730434,324.249298095703,8.0,9.33600234985352,1.0,38.1258010864258,-0.000196016044355929,0.144845172762871,471.141540527344,34.0,8.94608116149902,56.8351097106934,3.22029328346252,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,88.0199966430664,0.0,8.0,1.48860001564026,107.300834655762,0.0,0.0,0.0,33.1846542358398,62.4616966247559,1.89999997615814,0.081666849553585,17.5871715545654,2.98799991607666,-0.0206189267337322,23.4255065917969,5.21282815933228,0.0225243717432022,0.321488827466965,11.9034748077393,-0.00640978431329131,129.127227783203,6.0,23.065408706665,0.0,11.2312002182007,-0.0324755646288395,0.183834508061409,309.267456054688,12.0,2.21592998504639,201.966613769531,1.03486120700836,6.0
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,149.020004272461,5.0,4.0,-0.778500020503998,264.080871582031,2.0,0.0,35.25,84.424919128418,17.7789707183838,1.57000005245209,0.215468630194664,13.1831369400024,-0.755999982357025,-0.112928450107574,6.13445711135864,11.0948629379272,0.0496146492660046,0.538345456123352,4.8303689956665,-0.0419638343155384,18.3813076019287,0.0,10.1034374237061,2.0,20.9622993469238,0.0695609524846077,0.166586115956306,264.080871582031,14.0,0.606062233448029,55.6125640869141,3.88054323196411,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,166.029998779297,2.0,10.0,-1.11300003528595,186.445022583008,1.0,1.0,57.5299987792969,64.0328521728516,53.9188270568848,1.89999997615814,0.292695134878159,18.7267570495605,0.949999988079071,-0.0675194710493088,12.3234071731567,7.51724195480347,0.0663833469152451,0.328806936740875,10.9962759017944,-0.00881995726376772,210.604507446289,5.0,12.3137226104736,1.0,11.4231004714966,-0.131871625781059,0.198836371302605,189.364044189453,16.0,1.23876905441284,156.99592590332,3.57611680030823,10.0
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,169.029998779297,8.0,7.0,0.0725999996066093,232.324630737305,4.0,1.0,46.5299987792969,81.366195678711,41.2922515869141,1.67999994754791,0.375927805900574,16.5403442382812,-0.175999999046326,-0.205221518874168,10.3234071731567,11.6196556091309,0.0510045737028122,0.372160762548447,8.32836818695068,-0.00877491198480129,104.007804870605,0.0,18.1450023651123,3.0,28.3528003692627,0.0888329669833183,0.270037800073624,225.91618347168,16.0,0.00527076004073024,117.901641845703,1.37575662136078,5.0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,166.039993286133,2.0,10.0,-0.796500027179718,184.318542480469,1.0,0.0,71.8399963378906,66.4396896362305,63.4926071166992,1.67999994754791,0.0926738679409027,18.3647575378418,1.65299999713898,0.000441395677626133,12.2689142227173,7.15524196624756,0.0434475392103195,0.43228867650032,11.439302444458,-0.0158612821251154,182.236968994141,6.0,15.9913320541382,1.0,7.10790014266968,-0.00695121427997947,0.180824369192123,323.468963623047,16.0,0.634412229061127,176.142684936523,1.22832345962524,10.0
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,553.010009765625,0.0,9.0,1.54530000686646,302.098693847656,0.0,0.0,9.22999954223633,106.375564575195,17.6142692565918,2.23000001907349,0.154891967773438,25.550687789917,2.27999997138977,-0.0497996956110001,9.77446937561035,19.4073123931885,0.0228659845888615,0.662963390350342,9.66418361663818,-0.0458194985985756,154.188095092773,2.0,5.87181806564331,1.0,38.0587005615234,0.0146049540489912,0.115164667367935,343.264984130859,25.0,2.38795208930969,50.0232124328613,0.0,0.0
+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%2C1-4H3,1422.05004882812,7.0,19.0,-0.880800008773804,522.927673339844,9.0,0.0,48.9500007629395,308.419250488281,39.436882019043,2.45000004768372,0.773651838302612,44.2842407226562,0.935000002384186,-0.420289307832718,22.4578647613525,33.4677619934082,0.0451845191419125,0.209955886006355,21.989107131958,-0.105541095137596,1240.61547851562,6.0,2.24821877479553,2.0,49.611400604248,0.201529026031494,0.0740679726004601,542.771789550781,42.0,0.77580863237381,66.8656005859375,0.20964041352272,9.0
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,268.0,0.0,8.0,1.28400003910065,257.743988037109,0.0,0.0,0.0,89.5899505615234,31.2307929992676,2.33999991416931,0.0,20.7479305267334,4.70800018310547,0.0,8.0,10.9320697784424,0.0297258980572224,0.141303911805153,8.0,0.0,89.550033569336,4.0,1.59977436065674,0.0,11.0041999816895,0.0,0.149598017334938,347.5927734375,18.0,1.64865601062775,89.8488006591797,3.32596158981323,6.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,268.0,2.0,8.0,0.30689999461174,238.940246582031,1.0,0.0,0.0,78.8765335083008,30.0959987640381,2.33999991416931,0.0,20.7479305267334,4.9539999961853,0.0,8.0,10.9320697784424,0.0319911129772663,0.139904662966728,8.0,0.0,118.681030273438,6.0,4.71219968795776,0.0,10.3505001068115,0.0,0.140554934740067,330.109893798828,18.0,0.0941876098513603,91.1696395874023,2.75489544868469,6.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,251.029998779297,2.0,11.0,-0.704500019550323,216.946380615234,2.0,1.0,46.5299987792969,74.1245346069336,42.6153259277344,2.00999999046326,0.396886914968491,21.8203449249268,1.46899998188019,-0.142051428556442,13.3234071731567,11.6196556091309,0.0519134104251862,0.314166814088821,12.3283681869507,-0.0689377188682556,336.411285400391,5.0,8.93816757202148,1.0,16.1742992401123,0.00371764600276947,0.191778019070625,238.815856933594,19.0,0.496320247650146,124.725776672363,2.83824753761292,10.0
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,404.040008544922,2.0,18.0,1.14209997653961,269.688537597656,3.0,1.0,26.2999992370605,147.745910644531,152.381652832031,2.45000004768372,0.381754726171494,34.1783447265625,4.52699995040894,-0.120926335453987,33.9744453430176,12.4596557617188,0.0426178090274334,0.283772706985474,22.8997497558594,-0.0623124614357948,1025.44458007812,11.0,3.87105011940002,1.0,19.1441993713379,-0.0420256331562996,0.137083455920219,487.179016113281,25.0,1.30439245700836,278.150451660156,6.05708122253418,15.0
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,639.010009765625,10.0,9.0,-1.60780000686646,372.643402099609,6.0,0.0,17.0699996948242,166.395111083984,32.9906768798828,2.33999991416931,0.121041655540466,28.6442737579346,3.28299999237061,-0.0234891343861818,10.7744693756104,20.6357269287109,0.0237334277480841,0.473349720239639,9.33209228515625,-0.0351925380527973,249.67350769043,6.0,16.5135669708252,1.0,35.7762985229492,-0.00172985868994147,0.20480090379715,411.639739990234,28.0,2.58502078056335,73.8829345703125,0.888818264007568,1.0
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,268.040008544922,4.0,12.0,-0.90939998626709,212.191772460938,2.0,0.0,66.7600021362305,76.0640716552734,52.4356079101562,1.89999997615814,0.438665121793747,22.6223430633545,0.85699999332428,-0.200056299567223,15.0978765487671,11.6196556091309,0.0533753633499146,0.262844502925873,13.6604595184326,0.0930747538805008,419.183258056641,5.0,9.27455043792725,2.0,17.1175994873047,-0.215236678719521,0.215590640902519,213.750915527344,20.0,0.827008366584778,146.276748657227,1.66110849380493,11.0
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,8.0,0.138899996876717,205.137588500977,0.0,0.0,26.0200004577637,73.6120758056641,55.1558380126953,1.89999997615814,0.0538970939815044,18.7107582092285,2.20000004768372,-0.0160047318786383,51.6180801391602,7.18924188613892,0.0440719872713089,0.532572686672211,13.8188610076904,-0.00254117953591049,108.16357421875,6.0,10.4936399459839,1.0,12.8212003707886,-0.00167059688828886,0.218528717756271,339.138793945312,14.0,0.0192932095378637,153.704879760742,6.65200042724609,7.0
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,466.029998779297,11.0,10.0,1.28460001945496,322.842956542969,6.0,0.0,35.5299987792969,131.960723876953,35.1124649047852,2.00999999046326,0.452416032552719,25.821102142334,0.947000026702881,-0.276787459850311,13.3234071731567,20.094898223877,0.0358944348990917,0.339600324630737,11.6604595184326,0.0146207818761468,251.399200439453,0.0,3.81054401397705,3.0,41.7549018859863,0.125734999775887,0.258689552545547,357.782409667969,25.0,1.65019714832306,85.9029235839844,1.36675357818604,5.0
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,1024.02001953125,3.0,12.0,-0.0348000004887581,346.232177734375,1.0,0.0,52.0400009155273,137.011825561523,19.5843925476074,2.33999991416931,0.0502910949289799,34.4694442749023,1.442999958992,-0.0120915835723281,12.7199764251709,22.7305545806885,0.0373481698334217,0.332225292921066,12.3323707580566,-0.0113337887451053,555.290466308594,4.0,5.08811807632446,2.0,50.8577003479004,0.00287771923467517,0.121431134641171,365.415863037109,34.0,0.00121103995479643,49.4902305603027,1.73535323143005,0.0
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,631.02001953125,2.0,16.0,-0.892400026321411,357.156616210938,3.0,0.0,35.25,198.419204711914,110.219253540039,2.67000007629395,0.192089289426804,33.450309753418,4.23000001907349,-0.0843912214040756,16.1344566345215,15.4676914215088,0.0469978004693985,0.30671900510788,16.8303699493408,-0.0158413015305996,662.014221191406,11.0,2.77773308753967,1.0,10.5534000396729,-0.0330576002597809,0.11171367764473,509.651123046875,28.0,0.796377778053284,198.395782470703,3.32888865470886,8.0
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,166.020004272461,2.0,10.0,1.4210000038147,165.447326660156,0.0,0.0,23.7900009155273,58.4516067504883,66.3652877807617,2.11999988555908,0.142872869968414,21.3607578277588,2.7739999294281,-0.0170359220355749,18.0727424621582,7.63924217224121,0.0260180030018091,0.421857237815857,12.1179227828979,-0.0321604460477829,303.427215576172,4.0,23.1224060058594,1.0,17.3162994384766,-0.0567133463919163,0.254720419645309,298.483367919922,16.0,2.01924109458923,187.847015380859,2.8838210105896,8.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,91.0199966430664,0.0,6.0,0.0513000003993511,263.250854492188,0.0,0.0,25.7800006866455,81.5087890625,14.3582401275635,1.67999994754791,0.126900359988213,15.9079303741455,0.535000026226044,-0.0846203714609146,6.71997594833374,12.2520704269409,0.0438458062708378,0.471505552530289,6.66474103927612,0.0128357857465744,0.0,0.0,4.90210580825806,2.0,5.89870023727417,0.00833440199494362,0.193905726075172,289.00732421875,11.0,0.00263168988749385,46.3731460571289,4.0493745803833,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,369.0,0.0,9.0,1.92599999904633,273.428527832031,0.0,0.0,0.0,94.1108093261719,24.3545570373535,2.45000004768372,0.0,23.841516494751,5.0310001373291,0.0,9.0,13.118483543396,0.0278167743235826,0.134284555912018,9.0,0.0,182.159240722656,3.0,1.56253528594971,0.0,16.5062999725342,0.0,0.142807096242905,344.18798828125,21.0,3.70947599411011,70.7594680786133,2.09454011917114,6.0
+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%2Fs1,790.010009765625,0.0,12.0,0.94319999217987,297.575378417969,0.0,0.0,20.2299995422363,102.418914794922,16.0396137237549,2.45000004768372,0.0751043036580086,30.4042739868164,2.73399996757507,-0.0243192762136459,11.7744693756104,19.6777267456055,0.0324646458029747,0.528392553329468,12.3320922851562,-0.0110853081569076,123.357772827148,4.0,12.6102409362793,1.0,44.2816009521484,-0.00206686905585229,0.283343851566315,303.632751464844,29.0,0.889626264572144,46.6026649475098,4.72618246078491,0.0
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,657.010009765625,9.0,8.0,1.72160005569458,312.296966552734,2.0,0.0,26.0200004577637,109.433532714844,13.3571262359619,2.23000001907349,0.0251940470188856,27.8490676879883,2.77500009536743,-0.00602218974381685,9.35998821258545,20.110933303833,0.0289546996355057,0.487777382135391,8.16618537902832,-0.00643761642277241,373.756896972656,1.0,7.2262134552002,1.0,41.8714981079102,-0.000122557787108235,0.178148671984673,335.600402832031,28.0,2.96390652656555,38.1180229187012,2.94393706321716,0.0
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,439.010009765625,3.0,10.0,0.574299991130829,293.412658691406,2.0,0.0,12.0299997329712,112.750968933105,34.9158515930176,2.33999991416931,0.0623462572693825,25.6083087921143,3.11299991607666,-0.03105828166008,10.3599882125854,14.8716907501221,0.0326014682650566,0.453236699104309,10.3323707580566,-0.0051124426536262,322.82080078125,5.0,3.11029887199402,1.0,18.7926006317139,0.00400028889998794,0.200786650180817,377.411987304688,23.0,0.329820483922958,90.8617630004883,2.65620350837708,7.0
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,369.029998779297,3.0,8.0,0.227899998426437,,2.0,0.0,3.24000000953674,,,1.78999996185303,0.141942262649536,24.6883087158203,1.84599995613098,-0.0716133192181587,24.7854957580566,17.0316905975342,,,10.4502935409546,-0.044579342007637,174.441711425781,2.0,,1.0,33.1856002807617,0.0684031695127487,,,22.0,0.0519384108483791,,,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,52.0200004577637,4.0,3.0,-0.140599995851517,200.847152709961,0.0,1.0,32.5900001525879,59.8476295471191,28.9420566558838,1.46000003814697,0.0278645977377892,8.75596523284912,0.577000021934509,0.0015789350727573,5.13445711135864,5.46603488922119,0.0596449002623558,0.601848840713501,3.719651222229,-0.0120510468259454,0.0,0.0,21.2021465301514,0.0,15.2531995773315,-0.00346018653362989,0.557863891124725,214.853393554688,9.0,0.0197683591395617,97.1288223266602,26.7184638977051,3.0
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,305.019989013672,2.0,8.0,-1.01629996299744,262.388366699219,0.0,0.0,32.5900001525879,90.1013870239258,27.8149032592773,1.89999997615814,0.0232657622545958,19.7967224121094,1.16299998760223,0.0058974833227694,9.13445663452148,12.0252771377563,0.050983902066946,0.455906242132187,8.719651222229,-0.0105061186477542,92.2054672241211,5.0,12.191686630249,0.0,26.7140998840332,-0.00612894864752889,0.422991335391998,271.673645019531,19.0,1.03286564350128,81.0010528564453,19.0236644744873,3.0
+InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1,,5.0,4.0,,,1.0,,,,,1.46000003814697,,33.8179664611816,-0.30799999833107,,,7.38203477859497,,,,,,,,2.0,,,,,11.0,,,,3.0
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,305.010009765625,8.0,7.0,-0.558499991893768,278.460693359375,3.0,0.0,20.2299995422363,109.357269287109,44.8722496032715,2.11999988555908,0.094791166484356,21.1235160827637,1.79100000858307,-0.0441078767180443,8.77446937561035,13.118483543396,0.047462236136198,0.500778317451477,7.33209180831909,-0.00416907155886292,133.453216552734,4.0,14.917631149292,1.0,28.360200881958,0.000961047306191176,0.278809010982513,323.244812011719,20.0,0.311922252178192,114.259971618652,11.0650806427002,2.0
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,328.019989013672,9.0,8.0,1.11500000953674,296.291107177734,3.0,0.0,26.2999992370605,110.277206420898,28.2497501373291,2.00999999046326,0.263841599225998,21.92551612854,1.59700000286102,-0.178885534405708,10.5489377975464,15.9924840927124,0.0298311393707991,0.401249706745148,8.99627590179443,0.0834374949336052,209.351364135742,1.0,0.742763817310333,2.0,35.9161987304688,-0.0292562339454889,0.37431925535202,338.180694580078,21.0,1.24322497844696,75.900993347168,1.8364063501358,5.0
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,214.020004272461,7.0,6.0,-0.306300014257431,245.000534057617,3.0,0.0,26.2999992370605,77.1087951660156,21.9455986022949,1.78999996185303,0.270854920148849,17.0719299316406,1.02199995517731,-0.165354937314987,8.54893779754639,13.8060703277588,0.0304731987416744,0.46658119559288,6.99627590179443,0.0505950078368187,76.2125625610352,1.0,3.97302317619324,2.0,25.2385997772217,-0.0157460998743773,0.381613403558731,246.66731262207,17.0,0.0938196927309036,69.7285385131836,3.09631633758545,3.0
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,294.010009765625,6.0,5.0,-0.176100000739098,278.560821533203,1.0,0.0,26.0200004577637,94.3938446044922,20.434009552002,1.89999997615814,0.0269859880208969,18.5683097839355,0.972000002861023,-0.0086546540260315,6.35998821258545,13.5516910552979,0.0319521240890026,0.61592823266983,5.16618537902832,-0.00449029682204127,0.0,1.0,7.582763671875,1.0,27.7865009307861,-0.000348042667610571,0.222987800836563,326.551483154297,19.0,0.0310112107545137,60.3017578125,5.13026475906372,0.0
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
new file mode 100644
index 0000000..1dbdb3f
--- /dev/null
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -0,0 +1,440 @@
+SMILES,ATSc5,VPC-4,THSA,ALogP,apol,bpol,XLogP,RNCS,RPSA,AMR,RPCS,khs.sOH,RHSA,nAtomP,ATSc3,FPSA-2,TPSA,FPSA-3
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.160171255469322,0.277726292610168,302.248138427734,-0.613099992275238,23.8279304504395,14.2320699691772,2.08200001716614,6.59335660934448,0.271366983652115,35.2267990112305,5.28032541275024,0.0,0.728632986545563,9.0,0.281851977109909,0.972683370113373,112.567192077637,0.0683664679527283
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0401171967387199,2.04905915260315,614.135864257812,0.80680000782013,45.1506538391113,26.1293468475342,6.89300012588501,0.944499492645264,0.00657462561503053,46.3053016662598,0.430143386125565,0.0,0.993425369262695,13.0,-0.0852529183030128,0.765842735767365,4.06443548202515,0.0196191687136889
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-0.0491257049143314,2.77381730079651,446.769317626953,3.23790001869202,34.8903427124023,22.093656539917,3.88100004196167,4.00824975967407,0.0679757595062256,47.2397994995117,0.356841057538986,0.0,0.932024240493774,11.0,0.30759659409523,0.659503221511841,32.5844345092773,0.0264722239226103
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.00128925079479814,4.35928630828857,605.504333496094,0.0366000011563301,52.2554092407227,37.95458984375,5.35799980163574,7.72954368591309,0.0445863045752048,79.6408996582031,0.155428469181061,0.0,0.955413699150085,1.0,0.112704828381538,0.743040978908539,28.257080078125,0.0205600280314684
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,-0.0288161039352417,2.16883587837219,572.718566894531,2.1800000667572,45.0606880187988,23.5173110961914,3.16400003433228,0.580274045467377,0.0710388123989105,43.9244995117188,1.93660056591034,0.0,0.928961157798767,6.0,-0.0708353221416473,0.942114531993866,43.796501159668,0.0381659343838692
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.0727815330028534,1.84633195400238,455.172943115234,1.91219997406006,41.876895904541,24.5631046295166,3.64100003242493,3.22568249702454,0.168330132961273,27.5622005462646,0.0,1.0,0.831669867038727,7.0,0.294927299022675,0.973957180976868,92.1270904541016,0.0320662334561348
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,-0.0165000986307859,0.86472499370575,373.202453613281,1.38499999046326,25.3783435821533,13.4176559448242,2.09999990463257,4.76457166671753,0.0647990927100182,25.8628005981445,0.555973589420319,0.0,0.935200929641724,8.0,-0.0830338448286057,0.525779068470001,25.8588085174561,0.0321433916687965
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,-0.0901397466659546,0.260428100824356,436.446044921875,-1.25660002231598,34.6754455566406,27.8825531005859,1.39100003242493,4.48561525344849,0.0686710402369499,50.2545013427734,0.0,1.0,0.93132895231247,0.0,-0.18301248550415,1.1623694896698,32.1811180114746,0.0307617392390966
+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,-0.477301210165024,4.71259880065918,672.992126464844,1.96410000324249,44.5110664367676,36.6909332275391,2.00699996948242,0.677088379859924,0.10698639601469,77.2726974487305,0.0,0.0,0.893013596534729,4.0,0.359758257865906,1.45867311954498,80.6269989013672,0.0318034701049328
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,-0.112659886479378,1.5876008272171,597.486572265625,0.106899999082088,54.0342750549316,35.5637245178223,2.54200005531311,4.36055183410645,0.265762388706207,51.8171997070312,0.0,1.0,0.734237611293793,22.0,0.323908567428589,1.57859063148499,216.264404296875,0.0387969054281712
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.00208179396577179,1.04687249660492,316.243499755859,1.36600005626678,24.9343090057373,18.1076908111572,4.03700017929077,10.0129861831665,0.18284609913826,29.6993007659912,4.6686315536499,0.0,0.817153871059418,9.0,-0.0512963011860847,0.85415929555893,70.7625503540039,0.046664297580719
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,-0.0031671361066401,2.87041640281677,574.632263183594,4.00139999389648,41.5647583007812,9.07924175262451,3.76799988746643,2.32121801376343,0.12668651342392,43.4238014221191,2.74906206130981,2.0,0.87331348657608,7.0,-0.123784475028515,0.545545101165771,83.3585586547852,0.0338884592056274
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.00565024605020881,5.94472932815552,442.177795410156,2.72370004653931,37.9251365661621,17.6948623657227,2.76999998092651,5.37108373641968,0.147286430001259,77.7978973388672,0.0,0.0,0.852713584899902,5.0,-0.0395347066223621,0.562516391277313,76.3759307861328,0.0226216930896044
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.288877040147781,2.15444278717041,498.687835693359,-0.344700008630753,55.7060317993164,35.2959671020508,1.27499997615814,3.43920850753784,0.244052171707153,68.5260009765625,0.365451097488403,1.0,0.755947828292847,10.0,-0.156698942184448,1.46603989601135,160.997680664062,0.0359933637082577
+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%29,0.000318187871016562,2.21879625320435,346.53857421875,-0.300300002098083,34.0294799804688,23.4725189208984,1.00399994850159,4.67817163467407,0.1672632843256,56.019401550293,0.533742189407349,1.0,0.832736730575562,3.0,0.146929457783699,0.996821522712708,69.6056518554688,0.0340575613081455
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,-0.187968418002129,1.17084240913391,479.820251464844,0.334800004959106,42.0502738952637,28.0657253265381,1.58599996566772,8.3942174911499,0.20548640191555,48.540699005127,0.150028884410858,0.0,0.794513583183289,13.0,-0.0197418667376041,1.27439272403717,124.096733093262,0.0386424735188484
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0812560245394707,1.81182384490967,546.486145019531,2.60640001296997,47.0775146484375,22.8424835205078,6.03599977493286,0.0,0.0365831479430199,36.2949981689453,0.0,0.0,0.963416874408722,13.0,0.00249426579102874,0.682992577552795,20.7513313293457,0.0193027090281248
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,-0.0233610067516565,1.29027354717255,499.378082275391,1.28649997711182,38.5442733764648,22.9137268066406,3.07800006866455,4.13829708099365,0.0368314422667027,43.2781982421875,0.538218200206757,0.0,0.963168561458588,10.0,-0.0269907116889954,0.705827653408051,19.096155166626,0.0291043408215046
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.94381725788116,272.488403320312,2.39919996261597,13.5735864639282,3.86641407012939,2.57599997520447,13.8313856124878,0.0,30.7637996673584,0.0,0.0,1.0,0.0,-0.104592353105545,0.0810972228646278,0.0,0.0117880180478096
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.25272935628891,1.73547291755676,288.6748046875,-0.368499994277954,38.0381011962891,20.4038982391357,1.72200000286102,5.10576200485229,0.379453629255295,41.7431983947754,0.432856410741806,1.0,0.620546340942383,9.0,-0.036917682737112,0.911453187465668,176.519775390625,0.0357947573065758
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,-0.0758185014128685,1.79517495632172,651.258178710938,1.78110003471375,46.3934478759766,28.3665542602539,2.94400000572205,2.32746315002441,0.0847447961568832,38.3995018005371,1.21634411811829,1.0,0.915255188941956,7.0,-0.0342493914067745,1.05201458930969,60.3009338378906,0.030644154176116
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,-0.0170368682593107,1.58955371379852,519.016723632812,-0.866299986839294,54.3294105529785,34.9685897827148,3.97699999809265,2.15802073478699,0.127157434821129,86.5752029418945,0.327732145786285,0.0,0.87284255027771,8.0,-0.050405390560627,1.1649307012558,75.6113891601562,0.0265322737395763
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-0.178945422172546,1.62817847728729,765.613098144531,0.830699980258942,66.5182418823242,34.9157600402832,7.9559998512268,1.72197163105011,0.150172293186188,42.6431999206543,0.618373572826385,0.0,0.849827706813812,13.0,0.138504534959793,1.15911221504211,135.290802001953,0.0294528845697641
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.192828223109245,2.93629193305969,209.024688720703,-0.374000012874603,26.2359294891357,23.884069442749,-0.582000017166138,9.09932422637939,0.428494364023209,47.146598815918,0.0373812131583691,0.0,0.571505606174469,8.0,0.0306772291660309,0.508960485458374,156.719192504883,0.0191975776106119
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.299839466810226,0.82417219877243,406.514770507812,0.859499990940094,37.7391357421875,15.6028633117676,4.44299983978271,5.22772550582886,0.285422086715698,23.0795993804932,2.40755343437195,1.0,0.714577913284302,18.0,0.207956165075302,0.793019771575928,162.373168945312,0.0445116497576237
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.105948247015476,0.40736648440361,522.044494628906,-0.105700001120567,34.2658958435059,22.9341049194336,3.0090000629425,4.75600814819336,0.167946189641953,36.6885986328125,2.30663371086121,1.0,0.832053780555725,13.0,0.312707245349884,1.17818188667297,105.372261047363,0.0495233274996281
+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,-0.297149538993835,0.505391359329224,595.712280273438,-1.20840001106262,46.0374450683594,29.7985534667969,5.03399991989136,3.13705563545227,0.116809248924255,45.4515991210938,0.735878825187683,,0.883190751075745,12.0,0.174015462398529,1.22533237934113,78.7878570556641,0.0306770578026772
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,137.293319702148,-0.89740002155304,9.12475776672363,6.559241771698,-1.20799994468689,17.9701633453369,0.483657717704773,14.5536003112793,9.73495292663574,2.0,0.516342282295227,0.0,-0.0950911492109299,0.593713521957397,128.602630615234,0.0811401978135109
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0763964727520943,1.47246980667114,559.9423828125,-0.0283000003546476,46.9826545715332,26.0173473358154,3.53099989891052,2.78282022476196,0.127651244401932,38.6321983337402,1.29723024368286,0.0,0.872348725795746,6.0,0.00736798904836178,1.04668152332306,81.9366607666016,0.037274282425642
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-0.114914834499359,2.14605331420898,517.958801269531,-0.91210001707077,45.2342758178711,29.985725402832,2.01900005340576,0.0,0.153479143977165,50.2018013000488,0.235672727227211,0.0,0.846520841121674,17.0,-0.0442717224359512,0.844449877738953,93.9089431762695,0.0287276487797499
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.28693875670433,0.485017627477646,451.216918945312,0.658900022506714,32.4286880493164,22.5313129425049,2.18400001525879,2.13500928878784,0.0780516937375069,54.185001373291,0.0,0.0,0.921948313713074,7.0,0.359437346458435,1.03269612789154,38.1998023986816,0.0350060872733593
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,-0.0615459084510803,3.52833533287048,762.483825683594,3.67260003089905,91.6392364501953,61.6367645263672,11.6780004501343,0.65063488483429,0.0654196217656136,113.978202819824,0.127947717905045,0.0,0.934580385684967,10.0,0.0147378034889698,1.61058557033539,53.3730506896973,0.022657785564661
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.000108863561763428,1.95733618736267,475.055084228516,0.958400011062622,32.3879318237305,24.2760696411133,3.48000001907349,3.99025559425354,0.0634637251496315,33.2788009643555,0.518982648849487,0.0,0.936536252498627,14.0,0.360975921154022,0.845234453678131,32.1917762756348,0.0354823060333729
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,-0.0880926698446274,0.610594511032104,318.787231445312,-0.419200003147125,24.9343090057373,18.1076908111572,0.017000000923872,10.6067485809326,0.18140597641468,23.6714992523193,4.51623201370239,1.0,0.818594038486481,2.0,-0.0802217423915863,0.847580969333649,70.6454086303711,0.0456434115767479
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.130772277712822,1.76092565059662,491.895690917969,0.743399977684021,45.2835159301758,16.5984840393066,4.43300008773804,2.98401141166687,0.141639530658722,16.0988006591797,1.99144291877747,1.0,0.858360469341278,6.0,0.0577334575355053,0.811748266220093,81.1685485839844,0.0422849059104919
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,-0.0317845158278942,0.370448738336563,539.434997558594,2.57139992713928,32.4251365661621,13.9148626327515,3.78900003433228,7.0169677734375,0.151445209980011,39.0466995239258,2.16093564033508,1.0,0.848554790019989,10.0,0.227757856249809,0.75462794303894,96.2752838134766,0.0509044751524925
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0555299408733845,0.184552550315857,205.408752441406,-0.0816000029444695,16.2359657287598,8.10603523254395,0.0350000001490116,8.13710498809814,0.392720341682434,8.47640037536621,5.63136720657349,1.0,0.607279658317566,9.0,-0.12064915895462,0.782115161418915,132.835327148438,0.0808478891849518
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.15813310444355,2.83225297927856,749.830810546875,1.93729996681213,60.9950675964355,28.8009338378906,7.26100015640259,2.29411387443542,0.123866692185402,64.2880020141602,0.427298009395599,0.0,0.87613332271576,13.0,-0.0114659359678626,0.852583050727844,106.010200500488,0.0242867320775986
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.108615897595882,2.77576041221619,716.26318359375,3.76399993896484,51.8490333557129,30.0689678192139,2.9449999332428,1.00983893871307,0.0697312951087952,86.4591979980469,0.0647164583206177,0.0,0.930268704891205,4.0,0.0566780343651772,1.08713555335999,53.6898193359375,0.0290845613926649
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,-0.00698149623349309,1.02563977241516,305.296600341797,0.378800004720688,25.176965713501,11.0430345535278,0.34400001168251,4.07897090911865,0.32536393404007,30.0373992919922,0.853766322135925,1.0,0.67463606595993,8.0,-0.192991510033607,0.672167181968689,147.238662719727,0.0494097322225571
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,-0.0518928803503513,0.600189387798309,183.141220092773,-2.27539992332458,24.7395153045654,21.8544845581055,-3.4210000038147,5.63370561599731,0.499568819999695,30.2665996551514,0.527174532413483,2.0,0.500431180000305,3.0,-0.0699492841959,0.965141654014587,182.825637817383,0.0507433712482452
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-0.0335948430001736,2.4761700630188,525.798095703125,2.40720009803772,39.6106872558594,23.9693126678467,3.82399988174438,3.41588759422302,0.0312404818832874,75.6871032714844,0.670557737350464,0.0,0.968759536743164,3.0,0.101045526564121,0.604776203632355,16.9558963775635,0.0249042902141809
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,-0.109647907316685,2.01114583015442,703.601257324219,1.35490000247955,61.1942024230957,33.8457946777344,7.81199979782104,5.30734252929688,0.0773638039827347,55.7382011413574,0.0273130219429731,0.0,0.922636210918427,18.0,-0.0378425382077694,1.18934917449951,58.9975471496582,0.0248654913157225
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,-0.13590133190155,1.88816690444946,757.974731445312,0.469399988651276,56.8846168518066,38.5493812561035,4.25299978256226,1.02508127689362,0.0515644624829292,63.530101776123,0.583775341510773,0.0,0.948435544967651,7.0,0.18262942135334,1.21066236495972,41.2095069885254,0.0360630676150322
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0823785588145256,0.189651370048523,203.631164550781,-0.504700005054474,15.7367582321167,15.4172420501709,-0.551999986171722,6.75252199172974,0.47160467505455,24.5312995910645,9.13146018981934,2.0,0.528395295143127,4.0,0.0410176515579224,0.605405032634735,181.745391845703,0.0749767050147057
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.579752862453461,2.45385932922363,659.676696777344,-0.00650000013411045,55.7582054138184,37.3157958984375,4.22900009155273,0.908480942249298,0.0739069953560829,52.5158004760742,0.150312542915344,0.0,0.926092982292175,11.0,0.0279642660170794,1.42935788631439,52.6455993652344,0.0320348516106606
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-0.0283876061439514,0.43682649731636,298.712890625,-1.54639995098114,20.1315517425537,7.58844900131226,1.48099994659424,7.04897975921631,0.122510261833668,11.3299999237061,1.00019085407257,0.0,0.877489745616913,11.0,-0.0291825421154499,0.497345894575119,41.7046432495117,0.0493197441101074
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,16.2994041442871,327.614654541016,3.35560011863708,24.9200000762939,14.3599996566772,4.80999994277954,20.1342144012451,0.0,59.7634010314941,0.849113583564758,0.0,1.0,2.0,-0.00715739000588655,0.00206883111968637,0.0,0.00103441555984318
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-0.0685745850205421,1.32165634632111,278.870025634766,0.635599970817566,28.5391025543213,15.3048982620239,2.66499996185303,12.4841794967651,0.275717705488205,24.2560005187988,4.63810443878174,2.0,0.724282324314117,8.0,-0.00717471400275826,0.703386425971985,106.15943145752,0.0456062108278275
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.198707640171051,1.9916273355484,361.068328857422,2.93129992485046,30.6511726379395,11.8088283538818,3.80200004577637,7.62540006637573,0.211568489670753,40.8891983032227,0.0,0.0,0.788431525230408,11.0,0.0909772589802742,0.451940089464188,96.8894271850586,0.0325892977416515
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,-0.153232648968697,0.927522778511047,612.715698242188,0.914600014686584,44.9636878967285,24.336311340332,6.71700000762939,4.11015892028809,0.068059466779232,31.7254009246826,0.0,1.0,0.93194055557251,16.0,0.0800609961152077,1.14663553237915,44.7465286254883,0.0326800718903542
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.0232678279280663,1.10406935214996,413.363433837891,-0.993799984455109,36.6558609008789,25.8241405487061,2.5699999332428,1.14746129512787,0.0150877712294459,54.1688003540039,1.16146242618561,0.0,0.98491221666336,4.0,-0.0609587766230106,0.728071868419647,6.33227252960205,0.0325787626206875
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.460870683193207,1.4089457988739,454.191619873047,-1.19599997997284,41.7934455871582,32.5665550231934,0.925999999046326,0.213732734322548,0.143218785524368,58.717098236084,0.656685173511505,0.0,0.85678118467331,7.0,0.637030243873596,1.2719634771347,75.9222717285156,0.0349395126104355
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-0.00669821258634329,0.577858865261078,420.479064941406,-0.301899999380112,31.977481842041,23.8025188446045,1.94799995422363,7.44989252090454,0.066031239926815,46.2974014282227,1.14035248756409,0.0,0.933968782424927,3.0,0.144118443131447,0.647684097290039,29.7277126312256,0.0259666759520769
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,-0.173693165183067,1.1477210521698,638.866821289062,1.43959999084473,44.9873085021973,26.2666912078857,4.78299999237061,0.997903943061829,0.151617348194122,36.4982986450195,6.59692144393921,0.0,0.848382651805878,14.0,-0.0107917115092278,1.22314655780792,114.174057006836,0.0483569167554379
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,-0.0605236813426018,1.58301293849945,700.544494628906,1.4592000246048,38.5751037597656,28.6488971710205,4.32600021362305,1.18123209476471,0.0340300463140011,41.8664016723633,0.637607395648956,0.0,0.965969979763031,14.0,0.323491543531418,0.901086211204529,24.6794033050537,0.030628627166152
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.174907580018044,0.906518399715424,453.487243652344,1.18340003490448,35.9554824829102,23.6245193481445,0.544000029563904,0.571549355983734,0.168670877814293,60.3378982543945,0.0366172306239605,0.0,0.831329107284546,4.0,0.345910608768463,1.10456466674805,92.009391784668,0.0320539027452469
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,-0.0077746300958097,0.109956599771976,567.224914550781,-3.40750002861023,51.9745826721191,36.7634162902832,4.69399976730347,6.2788667678833,0.207328349351883,61.4561996459961,3.12513136863708,0.0,0.792671620845795,4.0,0.106714904308319,1.49260532855988,148.361312866211,0.0409349054098129
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.836363136768341,1.39180076122284,577.889404296875,1.05169999599457,49.543514251709,35.7324829101562,3.45099997520447,2.10499691963196,0.250482708215714,46.2507019042969,0.171787366271019,1.0,0.749517261981964,24.0,0.987820446491241,1.76600193977356,193.126037597656,0.0460574589669704
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.156173378229141,1.31620895862579,657.886657714844,0.713699996471405,54.9480667114258,31.0859336853027,7.20800018310547,0.368896216154099,0.0741272419691086,50.7006988525391,0.0,0.0,0.92587274312973,12.0,-0.0325918719172478,1.33958148956299,52.6717376708984,0.0329434797167778
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-0.0573898293077946,0.167705103754997,298.083801269531,1.1055999994278,17.7207584381104,11.1192417144775,1.44000005722046,7.2235221862793,0.166929304599762,34.782600402832,5.27668619155884,0.0,0.833070695400238,6.0,-0.00648657139390707,0.510782420635223,59.7295303344727,0.0648527890443802
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,-0.0898498147726059,1.55952775478363,540.136413574219,2.03340005874634,45.0598602294922,27.1381397247314,2.6029999256134,0.336160928010941,0.0836835354566574,37.8013000488281,0.0,0.0,0.916316449642181,7.0,-0.0522603280842304,1.13248670101166,49.3285102844238,0.0355500504374504
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.138438448309898,1.01732325553894,648.127624511719,0.353300005197525,48.6570663452148,27.4769325256348,5.42199993133545,1.1612594127655,0.106104664504528,37.7406997680664,0.230288937687874,0.0,0.893895328044891,12.0,-0.0429460406303406,1.26032519340515,76.9322280883789,0.0396032445132732
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0308634322136641,0.50809121131897,327.000091552734,0.0223999992012978,27.4759292602539,16.6800708770752,1.91199994087219,5.02672290802002,0.285793840885162,23.9768009185791,1.22829222679138,0.0,0.714206159114838,12.0,0.175848066806793,0.87238472700119,130.851028442383,0.039303932338953
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.00946060102432966,1.55535352230072,553.526672363281,0.499099999666214,47.1046524047852,25.7773475646973,3.43899989128113,2.94716501235962,0.0746235772967339,39.8827018737793,0.348465204238892,1.0,0.925376415252686,6.0,-0.0120442733168602,1.12854313850403,44.6371231079102,0.0386343561112881
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,-0.000274349440587685,6.48212814331055,488.821105957031,0.873000025749207,71.3177185058594,44.686279296875,8.26299953460693,7.08723735809326,0.21796053647995,102.640800476074,0.705514132976532,2.0,0.78203946352005,3.0,-0.0112868472933769,1.46675562858582,136.23828125,0.0362597666680813
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,324.193969726562,1.07290005683899,7.45358610153198,3.0264139175415,1.51900005340576,40.5810012817383,0.0,16.4382991790771,26.362642288208,0.0,1.0,0.0,0.0174320582300425,0.129197433590889,0.0,0.0443972088396549
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.018523883074522,1.6135162115097,645.713134765625,-0.627399981021881,56.1302757263184,26.7457256317139,7.47100019454956,2.54863405227661,0.159520298242569,26.6888999938965,0.805785894393921,0.0,0.840479731559753,13.0,0.0323413945734501,1.22955429553986,122.554244995117,0.0404745452105999
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.160066336393356,0.953509449958801,311.061065673828,1.19700002670288,24.8467578887939,10.2732419967651,1.78100001811981,2.67050671577454,0.257325112819672,25.766300201416,0.443143755197525,1.0,0.742674887180328,10.0,-0.0102968225255609,0.557899057865143,107.777755737305,0.0362736769020557
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-0.070487879216671,2.79835605621338,443.857208251953,3.15580010414124,32.361515045166,21.6384830474854,1.54799997806549,0.757293701171875,0.00829148758202791,69.2407989501953,0.942628502845764,0.0,0.991708517074585,3.0,0.0841490626335144,0.383398413658142,3.71100640296936,0.0236091185361147
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-0.101204931735992,1.78220582008362,520.155700683594,1.12249994277954,41.7276878356934,25.5923118591309,5.04899978637695,0.0,0.000362628896255046,45.494800567627,0.0523181706666946,0.0,0.999637365341187,13.0,-0.00504271406680346,0.677162051200867,0.188691914081573,0.0156639758497477
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.142923846840858,0.887323915958405,484.551513671875,1.89040005207062,32.781135559082,14.3988628387451,3.24499988555908,1.80001938343048,0.0775441378355026,38.875301361084,2.35872626304626,0.0,0.922455847263336,10.0,0.322831213474274,0.64339679479599,40.7327117919922,0.0410077385604382
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,-0.0970555245876312,0.419836312532425,394.682159423828,0.516099989414215,29.94313621521,15.4188632965088,3.0,4.44182443618774,0.169990539550781,18.7709999084473,5.73105955123901,1.0,0.830009460449219,15.0,0.0931658074259758,0.807570397853851,80.8330917358398,0.0525894835591316
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-0.0484181232750416,0.610434114933014,373.28369140625,-1.03740000724792,27.2959308624268,18.0040702819824,-0.0579999983310699,8.22414779663086,0.186600655317307,25.2938003540039,0.657947182655334,1.0,0.813399314880371,13.0,0.0591525845229626,0.754900693893433,85.6344223022461,0.0481382124125957
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,-0.0710160285234451,1.99808990955353,897.481323242188,3.05649995803833,65.7446517944336,33.4753456115723,10.9490003585815,0.651797473430634,0.0512352809309959,74.0213012695312,2.42438006401062,0.0,0.948764741420746,22.0,0.146192640066147,1.24597251415253,48.4658737182617,0.0344924256205559
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.262337148189545,1.27205157279968,458.053070068359,0.912500023841858,41.6143074035645,22.2476902008057,2.7960000038147,4.55095148086548,0.234594851732254,54.2566986083984,0.649819850921631,1.0,0.765405118465424,15.0,0.419425576925278,0.926523387432098,140.392181396484,0.0355296544730663
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0354279801249504,1.03025674819946,625.157409667969,-2.28920006752014,69.9333038330078,51.6626930236816,7.35599994659424,0.0274716839194298,0.124545335769653,92.5029983520508,0.448582649230957,0.0,0.875454664230347,3.0,0.124197535216808,1.62245762348175,88.9371490478516,0.0260527487844229
+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%2C1-3H3,0.0213385242968798,1.07702970504761,458.057098388672,0.475199997425079,42.8598594665527,27.1381397247314,3.94099998474121,3.54500365257263,0.0869140326976776,49.869800567627,0.0,,0.9130859375,9.0,0.101935885846615,0.98857295513153,43.6011428833008,0.0306766927242279
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.142609372735023,1.69068372249603,596.160034179688,1.60730004310608,50.4982376098633,33.6617622375488,4.07999992370605,0.126817852258682,0.0596974901854992,62.8655014038086,2.47084355354309,0.0,0.94030249118805,12.0,0.364036232233047,1.10093522071838,37.8487319946289,0.0340720862150192
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.199660316109657,1.50785207748413,436.881408691406,2.1431999206543,34.9871368408203,16.4908638000488,2.87299990653992,1.97327649593353,0.169454917311668,43.1482009887695,2.03149962425232,0.0,0.83054506778717,12.0,0.230249717831612,0.61125248670578,89.1362762451172,0.0265687722712755
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0414571054279804,1.33956229686737,453.857482910156,1.37639999389648,37.989444732666,28.0105533599854,-0.225999996066093,2.85249042510986,0.0283122714608908,61.7238006591797,1.00361227989197,0.0,0.971687734127045,2.0,-0.022059790790081,0.781725704669952,13.2241411209106,0.0340317003428936
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0298122633248568,0.329329013824463,328.918426513672,-0.00559999980032444,17.8407573699951,6.31924200057983,1.86199998855591,10.9352178573608,0.0608033835887909,9.83769989013672,6.30231332778931,,0.939196586608887,7.0,-0.00337254512123764,0.34376448392868,21.2941074371338,0.0468066595494747
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0774869248270988,0.624083042144775,547.095397949219,1.68270003795624,44.236686706543,23.9633121490479,5.67000007629395,3.84061670303345,0.244688019156456,30.8542003631592,0.719074428081512,2.0,0.755311965942383,20.0,0.41186597943306,1.32389807701111,177.234954833984,0.0523331053555012
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.125257968902588,3.29203581809998,527.472473144531,3.01279997825623,37.5894813537598,31.0365180969238,3.80900001525879,2.83872699737549,0.0321987792849541,67.4418029785156,0.144439846277237,0.0,0.967801213264465,4.0,0.207857683300972,0.753331780433655,17.5490264892578,0.0229679755866528
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-0.00323764956556261,2.17047929763794,468.878479003906,2.99959993362427,33.5287590026855,13.9872417449951,2.2960000038147,3.10408663749695,0.216916725039482,46.4392013549805,0.940400838851929,0.0,0.783083260059357,12.0,0.209316372871399,0.716924905776978,129.880935668945,0.0325629003345966
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.046682670712471,0.373803436756134,223.617614746094,-0.989700019359589,19.6915512084961,7.95044898986816,1.64300000667572,8.15443325042725,0.340888977050781,11.4413995742798,2.48483514785767,1.0,0.659111022949219,10.0,0.0159692261368036,0.622466444969177,115.653930664062,0.0605681352317333
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,272.470520019531,3.01099991798401,7.23400020599365,3.24600005149841,2.58999991416931,18.1401920318604,0.23177906870842,17.5790004730225,82.206771850586,0.0,0.768220901489258,0.0,0.0760045647621155,0.106978215277195,82.206771850586,0.106978215277195
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0828616917133331,9.48432064056396,514.855285644531,3.06080007553101,39.5343437194824,11.2656564712524,4.1560001373291,7.02970314025879,0.0154555793851614,78.0286026000977,1.7153844833374,0.0,0.984544396400452,2.0,-0.103815689682961,0.406882464885712,8.08230304718018,0.0187482293695211
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-0.0900984555482864,0.94173264503479,344.570129394531,0.692099988460541,21.3911724090576,5.80882787704468,1.84500002861023,6.55878019332886,0.0495563931763172,18.3390998840332,1.05066609382629,0.0,0.950443625450134,10.0,-0.038517564535141,0.234172791242599,17.9659824371338,0.0279187709093094
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-0.0204157624393702,3.26287221908569,486.887756347656,0.898800015449524,43.9702377319336,35.4977607727051,3.22099995613098,2.93743181228638,0.0848048850893974,70.0996017456055,0.190999314188957,0.0,0.915195107460022,3.0,0.20266580581665,0.836426258087158,45.1165657043457,0.0222966242581606
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,236.634582519531,2.02480006217957,10.7067928314209,4.09320688247681,2.75,26.8186893463135,0.00238648476079106,26.9811992645264,0.399753630161285,0.0,0.997613489627838,0.0,0.0278795715421438,0.0347111262381077,0.56607574224472,0.010512113571167
+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%2C1-5H3,0.216204479336739,1.90711963176727,623.791137695312,2.5181999206543,46.2586517333984,37.6853485107422,4.2960000038147,1.55088555812836,0.0532952658832073,58.980899810791,0.639745950698853,0.0,0.946704745292664,11.0,0.441913247108459,1.21036505699158,35.1166648864746,0.0263892821967602
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.000423653342295438,,349.055541992188,,24.0886878967285,20.131311416626,,0.0,0.0,,1.05254864692688,0.0,1.0,0.0,0.0183147843927145,0.489912241697311,0.0,0.0302427839487791
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.000287080794805661,0.144337564706802,281.489440917969,-1.05820000171661,18.0299301147461,11.8900699615479,0.9200000166893,32.2339935302734,0.145350441336632,23.17919921875,9.42571640014648,0.0,0.854649543762207,2.0,-0.0319590643048286,0.352627694606781,47.8729705810547,0.033381711691618
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,-0.0190696455538273,2.42541885375977,432.769958496094,0.479699999094009,43.0394821166992,20.7445182800293,3.97199988365173,12.2223453521729,0.225528195500374,48.8604011535645,3.0679304599762,2.0,0.774471819400787,10.0,-0.0744848176836967,0.902429044246674,126.023735046387,0.0401538498699665
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,-0.0215531904250383,0.842932224273682,670.973449707031,-0.0401000007987022,32.7771034240723,18.6628971099854,3.51500010490417,8.91444683074951,0.0482484474778175,32.8143997192383,0.295368671417236,0.0,0.95175153017044,9.0,-0.0610718168318272,0.563692927360535,34.0145797729492,0.0205472037196159
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,-0.11062616109848,0.999328017234802,577.032897949219,0.437799990177155,50.3054809570312,28.2865180969238,4.57600021362305,1.32726764678955,0.144290417432785,35.9766006469727,0.649554848670959,0.0,0.855709552764893,17.0,0.153780445456505,1.27251613140106,97.2997360229492,0.0373197868466377
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,-0.0103332456201315,0.313275456428528,398.125122070312,0.855499982833862,26.4035167694092,15.0344839096069,3.97900009155273,8.25757312774658,0.041810404509306,23.3668994903564,0.635061621665955,0.0,0.958189606666565,9.0,0.000728900078684092,0.520562171936035,17.372106552124,0.0340898372232914
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,-0.0621902793645859,1.82908844947815,627.533569335938,0.82779997587204,65.0762023925781,36.357795715332,7.69799995422363,1.04595768451691,0.0526653751730919,37.896900177002,0.126858130097389,0.0,0.94733464717865,13.0,-0.0344650335609913,1.29882025718689,34.8866081237793,0.0345606654882431
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.00594064220786095,0.0680413842201233,305.200988769531,0.862399995326996,15.7383441925049,11.6196556091309,0.955999970436096,4.36751317977905,0.163257017731667,26.3542995452881,3.40064716339111,0.0,0.836742997169495,5.0,0.0750105679035187,0.513981342315674,59.5478019714355,0.0355875007808208
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,-0.175953552126884,2.16961765289307,671.491577148438,2.19140005111694,61.9962043762207,35.463794708252,6.84600019454956,2.3401780128479,0.0954572260379791,59.2405014038086,0.0251495502889156,1.0,0.904542803764343,19.0,-0.0346942320466042,1.43091940879822,70.8631210327148,0.0335573516786098
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0119838081300259,0.466365814208984,248.021118164062,-1.70930004119873,24.1187229156494,11.3652772903442,0.0740000009536743,6.77072525024414,0.327181041240692,17.4613990783691,3.74530506134033,2.0,0.672818958759308,7.0,-0.0644511729478836,0.852485835552216,120.608680725098,0.0671401768922806
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.261232942342758,0.535280406475067,470.911987304688,-0.139799997210503,20.6723785400391,7.04762077331543,2.45700001716614,7.39241361618042,0.0,8.65740013122559,1.1560583114624,0.0,1.0,15.0,0.0271005295217037,0.253510117530823,0.0,0.0229279696941376
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.385595083236694,2.71335363388062,739.766723632812,0.97630000114441,54.4178237915039,34.1001739501953,3.19700002670288,0.170826256275177,0.120459124445915,87.4697036743164,0.477946281433105,0.0,0.879540860652924,7.0,0.391086637973785,1.00079202651978,101.316101074219,0.0210896451026201
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.109154462814331,0.94354808330536,,0.391799986362457,35.3923072814941,19.7276916503906,3.7739999294281,,,42.0199012756348,,1.0,,12.0,-0.0672471523284912,,,
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,264.560455322266,1.6172000169754,8.96679306030273,2.35320711135864,2.07399988174438,22.7199974060059,0.0725431963801384,21.364200592041,14.745135307312,0.0,0.927456796169281,0.0,0.0365601144731045,0.0680958852171898,20.6932125091553,0.0306878555566072
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.160854041576385,0.567122519016266,293.763214111328,0.144099995493889,30.3951015472412,30.8108978271484,0.096000000834465,6.47356176376343,0.329078525304794,51.5987014770508,0.603758037090302,1.0,0.670921444892883,10.0,0.625794887542725,1.19866490364075,144.087173461914,0.0473064780235291
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-0.169190511107445,9.6491298675537,459.143920898438,3.03819990158081,36.995964050293,10.3220348358154,3.03200006484985,4.90416574478149,0.0542208701372147,73.127197265625,1.32343566417694,0.0,0.945779144763947,2.0,-0.0944367721676826,0.305716812610626,26.3224067687988,0.0166029501706362
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.163589239120483,2.73846316337585,519.377685546875,1.30490005016327,37.8394813537598,26.4425182342529,0.728999972343445,6.00282096862793,0.138770923018456,53.0139007568359,1.24669718742371,1.0,0.861229062080383,9.0,0.352739900350571,0.94455224275589,83.6879806518555,0.0326726958155632
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,-0.126698091626167,1.38045263290405,286.192901611328,1.03260004520416,22.9043788909912,6.15762090682983,-1.49800002574921,8.07134914398193,0.318681925535202,28.7747993469238,1.52864897251129,1.0,0.68131810426712,10.0,-0.132765337824821,0.442112118005753,133.864791870117,0.0493879318237305
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.210649445652962,2.23819994926453,797.943237304688,1.32210004329681,75.2233734130859,41.0926246643066,6.76300001144409,0.399128586053848,0.0583773143589497,59.1339988708496,0.0,0.0,0.94162267446518,15.0,0.0298613179475069,1.54880332946777,49.4696922302246,0.0314676836133003
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.62940901517868,1.56691825389862,522.217468261719,-0.286500006914139,45.5766868591309,30.9233112335205,2.26200008392334,0.410047382116318,0.149336472153664,55.9939002990723,0.0936402454972267,1.0,0.850663542747498,16.0,0.599701106548309,1.34314930438995,91.6768035888672,0.0427879057824612
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.38490018248558,389.466217041016,0.0,27.7879295349121,10.9320697784424,7.29199981689453,1.34609317779541,0.0,0.0,1.41056478023529,0.0,1.0,12.0,0.0,0.351746767759323,0.0,0.0351202450692654
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.0975609719753265,1.11066746711731,497.806365966797,1.18859994411469,41.8937225341797,22.1642761230469,4.46199989318848,0.962526738643646,0.194859236478806,31.7292003631592,0.0,1.0,0.805140793323517,14.0,-0.0846801474690437,0.917456567287445,120.478515625,0.0283801611512899
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,-0.048010740429163,0.849579513072968,329.520660400391,0.988900005817413,27.9403438568115,12.4596557617188,2.45199990272522,0.565120100975037,0.220753863453865,29.2910995483398,0.332624971866608,1.0,0.779246151447296,7.0,-0.197625368833542,0.497912287712097,93.3504257202148,0.024080790579319
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.277598798274994,0.758933067321777,456.463348388672,0.936999976634979,40.2594795227051,25.4205188751221,3.3840000629425,4.55499649047852,0.189576238393784,36.8404006958008,1.52376937866211,1.0,0.810423791408539,8.0,0.377840638160706,1.19993364810944,106.776977539062,0.046659529209137
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.352173954248428,2.17930173873901,330.641632080078,1.23819994926453,25.7523441314697,22.27565574646,0.52700001001358,3.1582350730896,0.178503036499023,47.5918006896973,0.0,1.0,0.821496963500977,4.0,0.00805314723402262,0.758490979671478,71.8451080322266,0.0322292670607567
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.385619163513184,1.43145215511322,603.655029296875,0.24379999935627,50.6938934326172,32.7041053771973,2.87100005149841,1.32756423950195,0.197725430130959,49.3193016052246,0.0410584658384323,1.0,0.802274584770203,23.0,0.571836233139038,1.53257369995117,148.774444580078,0.041629571467638
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,-0.296077460050583,0.689586639404297,586.560913085938,-0.683700025081635,49.9838600158691,27.6121406555176,6.59200000762939,2.65087604522705,0.185561031103134,33.7296981811523,1.81531202793121,0.0,0.814438939094543,12.0,0.175141334533691,1.27865171432495,133.641510009766,0.0489664487540722
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.146746397018433,1.10991561412811,521.609741210938,-1.00979995727539,50.1534461975098,27.2865543365479,3.35999989509583,8.41222381591797,0.0993401110172272,35.5013008117676,0.909468412399292,1.0,0.900659918785095,14.0,-0.159188434481621,1.31545305252075,57.5320014953613,0.040339756757021
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0697840452194214,0.330944657325745,372.757141113281,-0.160500004887581,33.1018943786621,17.05810546875,3.68300008773804,4.64911031723022,0.197409600019455,29.0634002685547,2.56596899032593,0.0,0.802590429782867,7.0,0.143495753407478,1.09068143367767,91.685417175293,0.0604629069566727
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-0.00512320687994361,0.100000001490116,244.867965698242,-1.12339997291565,19.7967224121094,13.3452768325806,0.822000026702881,16.8194713592529,0.281022101640701,26.2858009338379,10.9038352966309,1.0,0.718977868556976,3.0,0.0312913693487644,0.572730004787445,95.7099151611328,0.0495535768568516
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,-0.0651848763227463,1.16286623477936,178.144989013672,-1.59990000724792,24.7579307556152,14.7640695571899,-0.790000021457672,5.85371828079224,0.537439823150635,35.9198989868164,0.98852676153183,2.0,0.462560147047043,3.0,0.0747957304120064,0.94125348329544,206.983276367188,0.0577633567154408
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-0.0231543816626072,1.44158387184143,398.711578369141,2.2121000289917,34.9658966064453,21.9141044616699,3.38800001144409,8.85741901397705,0.189725086092949,39.7386016845703,0.993706405162811,1.0,0.81027489900589,10.0,0.216314017772675,0.802873969078064,93.357925415039,0.0373933911323547
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.596190690994263,1.56826853752136,551.106079101562,-0.158299997448921,53.0148582458496,38.4851417541504,4.20699977874756,0.528113842010498,0.0894041210412979,64.5898971557617,0.0,1.0,0.910595893859863,16.0,0.643270552158356,1.72139263153076,54.1086959838867,0.0411490984261036
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,-0.0090328548103571,0.569417059421539,455.226959228516,-0.335399985313416,37.3391036987305,19.1368980407715,5.2189998626709,11.370062828064,0.0898493602871895,16.0604991912842,0.0162191540002823,0.0,0.910150647163391,13.0,-0.0902649834752083,0.831184148788452,44.9396476745605,0.0423591323196888
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,-0.0363313965499401,,370.269592285156,,20.7483081817627,17.2716903686523,,1.65246880054474,0.00757827935740352,,0.0574454292654991,0.0,0.992421746253967,0.0,-0.0220172274857759,0.442802906036377,2.82743334770203,0.0278198234736919
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,,-2.40560007095337,7.51800012588501,14.0319995880127,-0.152999997138977,,,1.44289994239807,,0.0,,5.0,338.374053955078,,,
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,323.893341064453,1.00199997425079,7.70037889480591,3.69962096214294,1.54900002479553,52.8239517211914,0.0,14.7774000167847,10.6474771499634,0.0,1.0,2.0,-0.00265132472850382,0.117590703070164,0.0,0.0275636222213507
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.13972245156765,1.70571434497833,530.813781738281,0.683600008487701,49.0152740478516,26.2247257232666,6.36899995803833,0.0,0.0560145564377308,37.0429000854492,0.0,0.0,0.94398546218872,6.0,0.0169706456363201,0.977065563201904,31.4976234436035,0.0299849081784487
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,-0.311735987663269,0.78269076347351,318.953735351562,-1.27709996700287,42.8522758483887,24.1697254180908,1.92299997806549,1.88868224620819,0.369696080684662,47.9664001464844,0.353873878717422,2.0,0.630303919315338,6.0,-0.00926894415169954,1.52076745033264,187.077926635742,0.0501969642937183
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,-0.0219809729605913,1.20494639873505,578.7802734375,-0.521000027656555,52.6246528625488,26.6773471832275,6.93499994277954,4.24793004989624,0.0949196368455887,36.3496017456055,3.2702374458313,1.0,0.905080378055573,10.0,0.165028288960457,1.03537487983704,60.6991539001465,0.0392699837684631
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,181.835311889648,-0.884100019931793,3.89558601379395,3.14441394805908,0.0209999997168779,109.358840942383,0.375553011894226,6.30700016021729,27.6555805206299,0.0,0.624446988105774,1.0,0.0,0.191406220197678,109.358840942383,0.0642285570502281
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.000479439739137888,0.984261572360992,473.73583984375,2.16120004653931,32.0658950805664,19.634105682373,3.76600003242493,9.87626266479492,0.17697086930275,31.7504997253418,2.276686668396,1.0,0.823029160499573,10.0,0.212137222290039,0.909774899482727,101.864486694336,0.0413364619016647
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-4.12444060202688e-05,0.086066298186779,229.610961914062,-0.460299998521805,15.3627576828003,6.559241771698,2.04399991035461,20.5012626647949,0.240152508020401,2.56459999084473,13.7227153778076,,0.759847521781921,7.0,-0.0129378978163004,0.383363008499146,72.5693588256836,0.0599197149276733
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-8.63958412082866e-05,1.52066850662231,339.20947265625,0.656300008296967,31.7378597259521,21.8641395568848,3.21099996566772,9.80835151672363,0.109999425709248,44.9238014221191,5.79699420928955,1.0,0.890000581741333,0.0,-0.0120851658284664,0.714741349220276,41.9245223999023,0.0342285186052322
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,-0.169930160045624,1.34450352191925,596.62646484375,0.817300021648407,45.9534454345703,29.3245544433594,3.6949999332428,2.51861572265625,0.0610439404845238,54.7962989807129,0.0,0.0,0.938956081867218,9.0,-0.0854052975773811,0.777193546295166,38.7882118225098,0.0225012097507715
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,-0.199449062347412,0.9360431432724,327.672119140625,0.467200011014938,26.0575504302979,10.1644487380981,2.32500004768372,7.52484512329102,0.195270851254463,19.7500991821289,4.27857208251953,1.0,0.804729163646698,15.0,0.0269505456089973,0.429263472557068,79.5109939575195,0.0359982177615166
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,-0.0533469580113888,3.86987400054932,1390.67395019531,0.851599991321564,111.224098205566,65.89990234375,7.28900003433228,0.414958745241165,0.116763606667519,103.245101928711,0.0517126470804214,2.0,0.883236408233643,20.0,0.0679733380675316,1.94431865215302,183.846710205078,0.0309371594339609
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,-0.0918501615524292,1.15595817565918,661.342956542969,-0.189300000667572,46.626651763916,27.8113460540771,4.91400003433228,0.613549411296844,0.0231952294707298,38.2630996704102,0.0,0.0,0.976804792881012,11.0,-0.0819025114178658,0.990060329437256,15.7042655944824,0.0252614915370941
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.20316718518734,1.60358762741089,559.638916015625,1.51900005340576,46.6918601989746,35.9321403503418,4.41200017929077,0.193447321653366,0.0490030348300934,41.8786010742188,0.238851577043533,0.0,0.950996935367584,8.0,0.469614386558533,1.55643284320831,28.8371124267578,0.0408126190304756
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,268.721710205078,1.82099997997284,9.83679294586182,3.22320699691772,2.41199994087219,24.3019962310791,0.0757184252142906,24.172700881958,15.6364164352417,0.0,0.924281597137451,0.0,0.031750425696373,0.0652501136064529,22.0140552520752,0.0297142062336206
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.139156699180603,0.367900490760803,255.360000610352,-0.449099987745285,21.8203449249268,11.6196556091309,2.03099989891052,10.7691049575806,0.252175837755203,14.5530004501343,2.00236940383911,1.0,0.747824192047119,10.0,0.0839360430836678,0.726945519447327,86.1106491088867,0.0467076376080513
+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,-0.160570949316025,0.426767140626907,412.832824707031,0.133300006389618,32.8678932189941,21.5501041412354,3.23600006103516,2.3094003200531,0.151352271437645,32.0586013793945,0.560295403003693,,0.848647713661194,11.0,0.122897125780582,1.01736426353455,73.6267700195312,0.0388344116508961
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,-1.91247854672838e-05,0.616456806659698,289.740447998047,0.82370001077652,21.5499305725098,10.9320697784424,2.26799988746643,14.899486541748,0.157179027795792,13.5687999725342,9.08826351165771,1.0,0.842821002006531,7.0,-0.0111623406410217,0.485958963632584,54.0341567993164,0.0446937046945095
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-4.53322791145183e-05,0.626202881336212,319.296264648438,0.222499996423721,18.0299301147461,10.9320697784424,0.763000011444092,15.3036422729492,0.113137297332287,27.1746006011963,4.32798433303833,1.0,0.886862695217133,2.0,-0.0126671520993114,0.434516727924347,40.7327041625977,0.0376661643385887
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0895030573010445,0.963741898536682,459.403076171875,-1.24339997768402,38.7982406616211,27.7837600708008,2.58200001716614,7.56574392318726,0.134186923503876,55.0186004638672,2.87736177444458,1.0,0.865813076496124,4.0,0.186295419931412,1.20514869689941,71.1999893188477,0.0402021855115891
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.132883161306381,1.61544716358185,375.819854736328,0.478799998760223,43.660514831543,17.3814830780029,4.2960000038147,2.7625937461853,0.269421190023422,11.3556995391846,3.2195999622345,1.0,0.730578780174255,6.0,0.0508280731737614,0.86047488451004,138.594009399414,0.0469047911465168
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.215046420693398,0.552688717842102,371.641387939453,0.470899999141693,29.4303092956543,31.2716903686523,0.0430000014603138,3.41006970405579,0.236358627676964,49.6941986083984,0.308186054229736,0.0,0.763641357421875,10.0,0.666885256767273,1.25227224826813,115.028663635254,0.0418975688517094
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.00876501575112343,1.29109275341034,390.077941894531,2.17689990997314,34.546272277832,25.1937255859375,2.37199997901917,8.37032127380371,0.17799012362957,59.0262985229492,2.21531128883362,1.0,0.822009861469269,6.0,0.0710713490843773,0.837313950061798,84.4637298583984,0.0374284572899342
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.036517295986414,0.551549732685089,247.485321044922,-1.03629994392395,21.7287578582764,8.11324214935303,1.31900000572205,7.20675468444824,0.353387296199799,14.3271999359131,3.43268656730652,1.0,0.646612703800201,13.0,0.0167217925190926,0.571517467498779,135.255874633789,0.0616195015609264
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.043993778526783,1.0506591796875,455.922119140625,1.00870001316071,39.8202743530273,35.5477256774902,0.861000001430511,4.00630474090576,0.214266940951347,69.2175979614258,0.840669095516205,1.0,0.785733044147491,4.0,0.434124976396561,1.16677343845367,124.32852935791,0.0417871624231339
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.286885917186737,2.77030611038208,457.121856689453,-1.00709998607635,54.372444152832,33.1095542907715,1.07400000095367,3.52398204803467,0.265628725290298,64.5151977539062,0.440582901239395,1.0,0.734371244907379,10.0,-0.153088137507439,1.47926485538483,165.345108032227,0.0376818627119064
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0970382541418076,0.281341820955276,317.341064453125,-0.0271000005304813,32.9798583984375,27.0801391601562,1.29100000858307,9.39613342285156,0.280607163906097,49.7907981872559,3.40101504325867,1.0,0.719392836093903,4.0,0.228386446833611,1.04686141014099,123.782417297363,0.0532527789473534
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-0.155193790793419,2.49684023857117,702.955383300781,2.19899988174438,59.1452751159668,27.170726776123,6.86800003051758,1.97954297065735,0.178678080439568,59.9626998901367,0.539342939853668,0.0,0.821321904659271,13.0,-0.0860584229230881,0.785704553127289,152.927505493164,0.021484375
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.265297025442123,4.74324178695679,505.822113037109,0.0930999964475632,42.071102142334,27.094898223877,3.60999989509583,1.08234167098999,0.111309722065926,55.1116981506348,0.599343419075012,0.0,0.888690292835236,11.0,0.282223701477051,1.31355595588684,63.3549346923828,0.0485010109841824
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.909124553203583,188.192520141602,0.898899972438812,13.911171913147,6.17082786560059,0.772000014781952,9.47748374938965,0.327577501535416,27.6229991912842,0.942732274532318,1.0,0.672422468662262,3.0,-0.135374665260315,0.289891839027405,91.6799240112305,0.0287306532263756
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.226417884230614,0.654698491096497,444.906372070312,-1.65719997882843,20.6927585601807,12.3072423934937,0.699000000953674,0.63740748167038,0.0,28.8591003417969,2.44490933418274,0.0,1.0,4.0,0.38452285528183,0.413376361131668,0.0,0.0333475880324841
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.153742998838425,0.504617691040039,611.601928710938,1.03320002555847,22.9055519104004,22.6784496307373,1.20700001716614,9.79876518249512,0.164134442806244,42.2757987976074,4.15411615371704,0.0,0.835865557193756,7.0,0.545852959156036,0.773607075214386,120.096992492676,0.0543749183416367
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.00232276786118746,1.02157700061798,515.689514160156,-0.574899971485138,41.3974800109863,21.522518157959,6.21199989318848,5.01873254776001,0.0543005056679249,22.4564990997314,0.535841584205627,0.0,0.945699512958527,6.0,0.079178974032402,0.763596832752228,29.6100425720215,0.034949254244566
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.118481002748013,2.31317949295044,525.796997070312,0.00329999998211861,52.8066520690918,29.9153461456299,5.04899978637695,6.84021282196045,0.15732504427433,59.8861999511719,0.80826884508133,1.0,0.842674970626831,6.0,0.291895747184753,0.97166347503662,98.164810180664,0.0266654565930367
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.0885291174054146,0.642356038093567,394.958984375,0.548799991607666,21.7287578582764,9.0712423324585,2.68199992179871,8.69408702850342,0.0,11.273699760437,0.680555105209351,,1.0,12.0,-0.0137828672304749,0.252352684736252,0.0,0.019093532115221
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,-0.170764043927193,1.18795454502106,678.351928710938,0.581499993801117,56.7974472045898,33.1565551757812,4.63500022888184,0.801186323165894,0.0824018269777298,36.6501998901367,0.538460552692413,0.0,0.917598187923431,11.0,0.0523038171231747,1.49378633499146,60.9171180725098,0.0398527197539806
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,-0.086608499288559,1.13761103153229,586.645812988281,1.56050002574921,40.1473083496094,22.7326908111572,4.8289999961853,0.0,0.0,43.6666984558105,0.0,0.0,1.0,13.0,-0.0354810021817684,0.624890089035034,0.0,0.0177497006952763
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0288540609180927,0.342518478631973,243.059097290039,-1.96010005474091,18.8963432312012,7.42565584182739,0.202000007033348,10.4308443069458,0.272916167974472,11.0087995529175,4.34026145935059,1.0,0.727083802223206,9.0,-0.0404568575322628,0.713062167167664,91.2339935302734,0.0717761367559433
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.231123596429825,1.02386450767517,323.924285888672,1.24880003929138,27.9979648590088,8.58403491973877,2.24600005149841,7.04762840270996,0.29206794500351,18.4505004882812,5.40324306488037,1.0,0.70793205499649,13.0,-0.022724574431777,0.535040557384491,133.63981628418,0.0496852286159992
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,-0.031683687120676,1.66695773601532,590.89794921875,2.19770002365112,58.516960144043,41.9590377807617,5.90500020980835,2.14887881278992,0.0786335840821266,92.6307983398438,0.640992283821106,0.0,0.921366393566132,7.0,0.0441020168364048,1.37455403804779,50.4299087524414,0.0300734285265207
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,-0.0287579540163279,0.546643912792206,399.033538818359,0.59060001373291,32.4683074951172,18.4716911315918,2.50099992752075,2.89897584915161,0.0640396475791931,7.79349994659424,0.505771338939667,0.0,0.935960352420807,8.0,-0.0147510850802064,0.825531125068665,27.3024044036865,0.0430005304515362
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,-0.118028365075588,0.482632219791412,380.191192626953,-1.49530005455017,33.1451034545898,19.1368980407715,0.180999994277954,4.29743099212646,0.177752241492271,31.7828998565674,0.36375880241394,2.0,0.822247743606567,11.0,-0.222518816590309,1.08669912815094,82.1891479492188,0.0457745790481567
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-0.190164968371391,1.84358870983124,539.355346679688,3.73480010032654,48.3576889038086,31.3023128509521,5.88700008392334,2.75316786766052,0.184787631034851,67.8653030395508,0.0,0.0,0.815212368965149,10.0,-0.0247925110161304,1.09035217761993,122.257957458496,0.0212780237197876
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,-0.016570046544075,1.16525530815125,291.359680175781,1.63719999790192,26.3599643707275,9.60003471374512,2.0220000743866,3.22467660903931,0.311931908130646,30.247200012207,3.05193471908569,1.0,0.688068091869354,7.0,-0.231979578733444,0.373372763395309,132.086318969727,0.0344909615814686
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.27184471487999,0.606863439083099,508.387268066406,0.470499992370605,35.522274017334,24.7177257537842,2.71000003814697,1.20055615901947,0.0669718831777573,59.4832000732422,1.45334029197693,0.0,0.933028101921082,7.0,0.350153028964996,1.0378577709198,36.4915618896484,0.0354831293225288
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.00161043833941221,5.49251508712769,487.490661621094,1.18789994716644,37.8338966369629,24.6541042327881,5.31199979782104,3.51250004768372,0.0168287996202707,42.0513000488281,0.110972538590431,0.0,0.983171224594116,6.0,0.021433224901557,0.51600193977356,8.34430694580078,0.0263238102197647
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,-0.0408786088228226,0.197177410125732,223.940322875977,-1.21019995212555,17.1295509338379,6.9924488067627,0.802999973297119,22.5902633666992,0.296322911977768,6.7866997718811,5.93158388137817,1.0,0.70367705821991,8.0,-0.0066748782992363,0.493864059448242,94.3027038574219,0.059483990073204
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.476005554199219,0.690880596637726,434.642120361328,-0.240299999713898,44.7818603515625,29.0601406097412,4.42799997329712,3.51955103874207,0.237075746059418,42.7491989135742,0.431734144687653,2.0,0.762924253940582,11.0,0.59386932849884,1.5733654499054,135.063354492188,0.0490473136305809
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0179626364260912,3.00793099403381,629.798889160156,3.76570010185242,66.9191055297852,25.602897644043,6.67799997329712,2.89104175567627,0.19685722887516,64.4520034790039,0.0715613216161728,1.0,0.803142786026001,16.0,0.00613530445843935,0.648421466350555,154.369155883789,0.0256037153303623
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,-0.642768204212189,1.33146333694458,653.433227539062,1.61039996147156,50.9133071899414,27.1606903076172,5.46500015258789,1.28666245937347,0.119749844074249,43.6910018920898,0.0,0.0,0.88025015592575,19.0,0.0219180695712566,1.12336385250092,88.8935089111328,0.0267565008252859
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-0.0972896292805672,1.43480038642883,364.224731445312,2.22189998626709,22.3803787231445,6.27962112426758,3.79099988937378,2.47686171531677,0.0226041525602341,27.0412006378174,0.0,0.0,0.977395832538605,6.0,-0.019929226487875,0.162716761231422,8.42339515686035,0.0151340449228883
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,-0.373253405094147,1.35819792747498,537.132019042969,0.300999999046326,44.7106513977051,30.6853466033936,2.32999992370605,3.99074840545654,0.123399987816811,51.5334014892578,1.08447456359863,0.0,0.87660002708435,9.0,-0.0511464811861515,1.29765629768372,75.6126937866211,0.0369995124638081
+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%2C1-2H3,0.0186040233820677,2.22813415527344,612.100402832031,3.52810001373291,39.7507247924805,26.6932773590088,4.21600008010864,0.975626945495605,0.0432672575116158,56.3139991760254,1.04673397541046,0.0,0.956732749938965,11.0,0.32477480173111,0.793532907962799,27.6816120147705,0.0269607789814472
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,-5.75063968426548e-05,0.69114488363266,267.629302978516,0.82370001077652,21.5499305725098,10.9320697784424,2.69000005722046,19.1130332946777,0.173997208476067,13.5687999725342,7.36165571212769,1.0,0.826002776622772,7.0,-0.012948646210134,0.46472355723381,56.3760185241699,0.0406124927103519
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,-0.0178734958171844,0.327908039093018,294.006439208984,-0.77649998664856,28.0075168609619,15.9924840927124,2.17199993133545,10.6433486938477,0.286261171102524,22.3787994384766,0.327578246593475,1.0,0.713738799095154,10.0,0.0650213584303856,0.771615862846375,117.917961120605,0.0379913561046124
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.129513010382652,1.23224484920502,390.153564453125,-0.807399988174438,39.3591003417969,24.4208984375,1.73399996757507,4.16003513336182,0.248964637517929,26.8286991119385,0.226426407694817,0.0,0.751035332679749,17.0,0.170980125665665,0.96755564212799,129.334045410156,0.040933009237051
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0417062416672707,2.23351287841797,573.120483398438,1.55030000209808,46.3058967590332,21.490104675293,5.94000005722046,4.71139335632324,0.063432477414608,39.1435012817383,0.0,0.0,0.936567544937134,7.0,0.0244750045239925,0.839301884174347,38.8166923522949,0.0328198857605457
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0142642995342612,9.21094512939453,476.130859375,4.0327000617981,36.1939659118652,8.40603542327881,3.54999995231628,9.07792949676514,0.0,75.8010025024414,0.0,0.0,1.0,2.0,-0.0841009095311165,0.238484501838684,0.0,0.0126268286257982
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,-0.00812598783522844,2.30519413948059,632.485290527344,1.90649998188019,59.1061706542969,39.9718322753906,7.14300012588501,2.33673286437988,0.0211088359355927,69.6635971069336,0.0,0.0,0.97889119386673,6.0,-0.121850214898586,1.14645206928253,13.6389303207397,0.0273249056190252
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,-0.032631229609251,1.09283721446991,399.019561767578,1.73699998855591,36.9262733459473,24.893726348877,2.61999988555908,5.50689601898193,0.167537078261375,40.5397987365723,0.925866842269897,1.0,0.832462906837463,11.0,0.227320313453674,1.06215596199036,80.3045654296875,0.0436260402202606
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-0.00170473463367671,0.584611296653748,407.807434082031,-0.0465999990701675,24.9715518951416,8.90844917297363,4.55900001525879,9.40807342529297,0.0,2.88579988479614,1.14332985877991,0.0,1.0,13.0,-0.0227157194167376,0.310074687004089,0.0,0.0302119590342045
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,-0.00971983186900616,0.854989767074585,440.132080078125,1.76629996299744,32.7059288024902,18.4900703430176,1.99300003051758,3.25770163536072,0.228173464536667,14.743200302124,6.58109140396118,0.0,0.771826505661011,8.0,0.310545325279236,0.860995650291443,130.115341186523,0.0542008429765701
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,-0.00173390097916126,2.21410799026489,453.607666015625,1.6003999710083,35.481517791748,26.4624843597412,3.59200000762939,4.08432865142822,0.0710205659270287,38.7808990478516,0.254841208457947,0.0,0.928979456424713,14.0,0.361052542924881,0.86570817232132,34.6783485412598,0.0309513341635466
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-0.0580009184777737,2.61526226997375,522.247802734375,2.55200004577637,38.3447570800781,14.7152423858643,4.17799997329712,21.0855236053467,0.232645824551582,31.1040000915527,2.40855479240417,0.0,0.767354190349579,15.0,-0.0332364812493324,0.323780000209808,158.334686279297,0.0236416421830654
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,-0.247278019785881,0.409591197967529,635.385864257812,0.312700003385544,46.8970680236816,27.8389339447021,4.96299982070923,0.421659141778946,0.139389768242836,32.2939987182617,1.16700375080109,1.0,0.860610246658325,14.0,0.115070469677448,1.28586864471436,102.911041259766,0.043220616877079
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.00150363706052303,0.924860298633575,381.15283203125,1.10160005092621,23.8875503540039,12.8724489212036,2.52800011634827,2.80147123336792,0.0194722004234791,16.4850997924805,3.86572766304016,0.0,0.980527818202972,9.0,0.0399638600647449,0.406085163354874,7.56927490234375,0.0445819497108459
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,-0.270485401153564,1.4532151222229,609.771179199219,0.0636999979615211,58.1174468994141,33.1565551757812,3.55299997329712,4.41371631622314,0.124337665736675,57.1800003051758,0.211231902241707,0.0,0.875662326812744,19.0,-0.0943887829780579,1.41002941131592,86.5830612182617,0.0399618931114674
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.219182103872299,0.730402410030365,478.508148193359,-0.171800002455711,31.7919292449951,16.5680694580078,2.48499989509583,4.86157846450806,0.0901107117533684,34.1375007629395,0.549336314201355,0.0,0.909889280796051,7.0,0.127629920840263,0.672805428504944,47.3889617919922,0.0419281981885433
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0492611974477768,1.66449368000031,675.655944824219,0.182099997997284,55.6629981994629,37.8150024414062,3.06900000572205,4.37292957305908,0.0928389355540276,89.3193969726562,0.0375384427607059,0.0,0.907161056995392,3.0,-0.121960677206516,1.01150488853455,69.1466827392578,0.0229590442031622
+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%29,0.0186141412705183,1.16583096981049,397.417633056641,1.61870002746582,29.869930267334,15.0720701217651,3.28600001335144,10.342456817627,0.163244336843491,33.6021003723145,4.28322172164917,,0.836755633354187,10.0,0.166199326515198,0.557003617286682,77.5330047607422,0.0357423238456249
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,-0.166911125183105,2.35481786727905,362.826232910156,-0.758599996566772,38.5878944396973,21.6141052246094,1.81400001049042,5.24872779846191,0.281653165817261,42.9626998901367,0.755241453647614,1.0,0.718346834182739,14.0,0.000476675108075142,1.13921976089478,142.2587890625,0.0368954874575138
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.0558276250958443,3.29203581809998,511.417419433594,3.03049993515015,40.6830673217773,33.2229347229004,4.16699981689453,1.76052153110504,0.0295435115695,72.6323013305664,0.234853640198708,0.0,0.97045648097992,4.0,0.179173097014427,0.7764533162117,15.5690298080444,0.0222855880856514
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,-8.30954377306625e-05,3.18396806716919,635.795349121094,1.13940000534058,57.234203338623,30.6097965240479,7.31699991226196,6.18088674545288,0.128385633230209,47.2895011901855,3.17436385154724,2.0,0.871614396572113,7.0,-0.0241494737565517,0.911771059036255,93.6503448486328,0.0310366451740265
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0754441767930984,232.601226806641,-0.884400010108948,11.9207582473755,7.21924209594727,0.347000002861023,16.4829616546631,0.269797414541245,18.7336006164551,8.46734428405762,0.0,0.730202555656433,5.0,0.0580769814550877,0.652971088886261,85.9421920776367,0.09063059091568
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.124809376895428,1.94238328933716,624.456970214844,2.48460006713867,48.8056869506836,29.0723114013672,4.11600017547607,1.68787288665771,0.16676889359951,63.9749984741211,0.121668711304665,0.0,0.833231091499329,11.0,0.294535905122757,1.12607252597809,124.983322143555,0.0273169688880444
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-0.445541828870773,1.24337410926819,524.863342285156,1.40190005302429,38.2685508728027,15.8114490509033,5.01800012588501,5.4997181892395,0.224422037601471,23.7744007110596,0.0,1.0,0.775577962398529,19.0,0.0521344244480133,0.659761011600494,151.874984741211,0.0415101982653141
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,-0.159826353192329,2.66414952278137,425.372833251953,-0.758599996566772,46.9614791870117,23.8005199432373,3.44199991226196,4.00603342056274,0.290930837392807,42.9626998901367,0.279147744178772,1.0,0.709069192409515,18.0,-0.00526411877945065,1.27693891525269,174.530319213867,0.0466210916638374
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.00324340490624309,1.95765221118927,354.198089599609,3.0466001033783,25.0,3.0,1.87600004673004,13.900426864624,0.238039314746857,34.8596000671387,7.10807609558105,0.0,0.761960685253143,10.0,-0.0579407624900341,0.234405711293221,110.652786254883,0.0321134552359581
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-0.0212198682129383,0.61109459400177,89.7461700439453,-1.75929999351501,20.7063446044922,11.6196556091309,-0.178000003099442,5.09438419342041,0.755041122436523,36.4584999084473,1.3442291021347,4.0,0.244958862662315,7.0,-0.218943372368813,1.08649110794067,276.626251220703,0.0815325155854225
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,-0.111463263630867,1.214390873909,738.029296875,1.00969994068146,43.4876861572266,25.5923118591309,4.80200004577637,0.0,0.0189785398542881,45.0452995300293,3.8565514087677,0.0,0.981021463871002,13.0,0.0108761722221971,0.700994372367859,14.2776880264282,0.0214988477528095
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.249384582042694,1.96970462799072,643.852111816406,1.87080001831055,44.2586517333984,37.4453468322754,3.26799988746643,1.60812270641327,0.0706540048122406,63.0660018920898,0.840948104858398,0.0,0.929345965385437,5.0,0.52204954624176,1.3500748872757,48.9491882324219,0.0342022702097893
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-1.39431194838835e-05,0.235702261328697,320.744659423828,-2.24029994010925,20.3283081054688,13.5516910552979,1.26199996471405,5.25506830215454,0.0272436700761318,22.17799949646,5.46333122253418,0.0,0.972756326198578,0.0,-0.00447217142209411,0.48010066151619,8.98299121856689,0.0390850305557251
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,-0.0322347283363342,0.878164649009705,917.098937988281,0.0798999965190887,52.7548599243164,33.4991416931152,6.03700017929077,1.017862200737,0.097349800169468,41.6200981140137,3.06565546989441,0.0,0.90265017747879,14.0,0.0336593836545944,1.18981862068176,98.908088684082,0.0337585359811783
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0475455746054649,0.115470051765442,132.361282348633,-1.40810000896454,13.0203437805176,8.74565601348877,-1.87999999523163,15.5134792327881,0.595755875110626,20.5160999298096,4.28916358947754,3.0,0.404244095087051,0.0,-0.142636716365814,0.812189042568207,195.067825317383,0.0855411812663078
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.203608289361,3.17748928070068,442.782135009766,1.73090004920959,37.2787246704102,16.7612762451172,1.98599994182587,8.56387519836426,0.140367612242699,44.4603996276855,0.145820081233978,0.0,0.85963237285614,11.0,0.149374455213547,0.534671306610107,72.3009872436523,0.0184658691287041
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,-0.699231564998627,1.52536106109619,696.953674316406,1.70640003681183,54.006893157959,29.3471050262451,5.99100017547607,0.917276978492737,0.0954956784844398,48.3504981994629,0.0,0.0,0.904504299163818,19.0,0.0322687290608883,1.17609238624573,73.5829162597656,0.0216884929686785
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,-0.0673527270555496,1.48969662189484,580.411376953125,1.09739995002747,47.5854454040527,39.260555267334,3.23099994659424,1.36883163452148,0.0684103071689606,56.3366012573242,0.82070130109787,0.0,0.931589722633362,11.0,0.427966684103012,1.10043585300446,42.621898651123,0.0308960415422916
+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,-0.299447894096375,0.505391359329224,448.394714355469,0.52319997549057,33.6631011962891,21.0528984069824,3.1800000667572,1.13824474811554,0.161509335041046,32.5643997192383,0.0768148377537727,,0.838490664958954,12.0,0.171613126993179,0.945751786231995,86.3693923950195,0.028183825314045
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.00474082585424185,1.05579257011414,481.752899169922,1.06070005893707,42.8598594665527,27.1381397247314,3.79500007629395,2.61636853218079,0.0699867606163025,49.3152008056641,0.0,0.0,0.930013239383698,9.0,0.0833171755075455,0.93245416879654,36.2535934448242,0.0288572274148464
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.09437957406044,0.430390179157257,450.781768798828,-0.63239997625351,38.5234794616699,25.6525192260742,2.46600008010864,1.79815065860748,0.239060774445534,39.6283988952637,1.24488031864166,0.0,0.760939240455627,12.0,0.0494488775730133,1.14151835441589,141.620025634766,0.0327628515660763
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0955254063010216,1.33779466152191,535.796447753906,-1.00179994106293,44.4695167541504,20.9144840240479,4.17700004577637,7.01060819625854,0.170892745256424,13.4840002059937,0.396575003862381,2.0,0.829107284545898,23.0,-0.104401804506779,0.845953285694122,110.436531066895,0.0436290316283703
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.333767771720886,0.224165916442871,309.017791748047,-0.285199999809265,25.7939300537109,16.1480693817139,-0.00499999988824129,6.67078876495361,0.391979038715363,46.6750984191895,0.616624355316162,2.0,0.608020961284637,11.0,0.0140708051621914,1.17030036449432,199.217620849609,0.0611055940389633
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.0251282285898924,1.82388865947723,364.499694824219,1.48800003528595,28.3591022491455,20.8208980560303,2.26799988746643,10.0183773040771,0.28341069817543,50.0533981323242,16.5056991577148,1.0,0.716589331626892,6.0,0.0626395270228386,0.859594881534576,144.159439086914,0.0723520219326019
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,-0.076599232852459,2.01674127578735,537.356872558594,0.758300006389618,51.1323089599609,19.0696907043457,3.66700005531311,5.4652886390686,0.228576943278313,50.363899230957,0.51126366853714,1.0,0.771423041820526,11.0,0.0229238122701645,0.928751230239868,159.221817016602,0.0399442203342915
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-0.528618216514587,0.571114242076874,428.429748535156,0.23029999434948,40.1206893920898,26.1133117675781,2.88299989700317,1.52130937576294,0.280173599720001,43.418098449707,3.14114594459534,0.0,0.719826400279999,12.0,0.0936347544193268,1.27376568317413,166.755081176758,0.0442913584411144
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.278837144374847,0.529799103736877,358.869384765625,0.0223999992012978,27.4759292602539,16.6800708770752,2.33400011062622,2.39322185516357,0.203712642192841,23.9768009185791,0.080995500087738,0.0,0.796287357807159,12.0,0.210091382265091,0.880020618438721,91.808853149414,0.0363355875015259
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.00158346409443766,0.27578341960907,410.469818115234,-0.420399993658066,29.554723739624,12.6852769851685,4.90999984741211,2.90753531455994,0.0214159768074751,3.29999995231628,2.13048624992371,,0.978584051132202,13.0,-0.00903643202036619,0.512876570224762,8.98299121856689,0.0415392965078354
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,-0.0558077432215214,0.792209148406982,476.417419433594,-4.31040000915527,59.1629638671875,41.9590377807617,4.0939998626709,3.71767044067383,0.255023151636124,75.2729034423828,0.425682753324509,3.0,0.744976818561554,3.0,-0.271552234888077,2.07361268997192,163.088928222656,0.0387846678495407
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,-0.652676641941071,1.51725947856903,705.731140136719,1.70640003681183,54.006893157959,29.3471050262451,5.99100017547607,1.12679159641266,0.0958443135023117,48.3504981994629,0.0,0.0,0.904155671596527,19.0,0.0328726246953011,1.1722469329834,74.8104782104492,0.022035600617528
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.17953260242939,1.66264796257019,677.411560058594,2.10220003128052,45.9102745056152,36.2257270812988,2.70099997520447,5.72772264480591,0.09044049680233,86.9989013671875,1.78299701213837,0.0,0.909559488296509,6.0,0.20611684024334,1.06542730331421,67.3572616577148,0.033435795456171
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,-0.2507184445858,1.86097025871277,559.348327636719,2.98320007324219,46.3048934936523,26.2731056213379,5.15700006484985,0.0,0.100589208304882,45.5894012451172,0.0,0.0,0.899410784244537,6.0,0.0352876074612141,0.853567600250244,62.5569648742676,0.0231843125075102
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.00472655380144715,1.93664383888245,537.733337402344,0.993499994277954,49.0946884155273,22.9453125,5.29500007629395,3.39686512947083,0.104153119027615,43.5527992248535,0.0,1.0,0.895846903324127,6.0,-0.0750835314393044,0.839573919773102,62.5180549621582,0.0312587954103947
+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%29,0.00873399060219526,0.960093557834625,341.560668945312,1.49310004711151,28.1031360626221,11.9988632202148,3.07399988174438,12.4308309555054,0.161760315299034,30.1555004119873,3.74135875701904,,0.838239669799805,9.0,-0.00840288400650024,0.461777746677399,65.9130859375,0.0287960413843393
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-4.79899244965054e-06,2.30384564399719,324.4423828125,3.26119995117188,22.9287929534912,3.19320702552795,2.31299996376038,10.0623168945312,0.149460092186928,30.642599105835,6.47083139419556,,0.850539922714233,7.0,-0.170084491372108,0.172992751002312,57.0122413635254,0.0293107107281685
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-0.262058645486832,0.736499011516571,661.302856445312,-1.3944000005722,57.4537887573242,42.3762092590332,3.76500010490417,1.94283998012543,0.109624952077866,66.0001983642578,0.359884053468704,0.0,0.890375077724457,8.0,-0.0886074230074883,1.57891988754272,81.4210739135742,0.0338120386004448
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.356355160474777,1.61584210395813,618.640075683594,-1.03289997577667,50.9474792480469,37.1105194091797,2.59100008010864,2.122727394104,0.148387625813484,50.3186988830566,0.0170988384634256,1.0,0.851612389087677,23.0,0.818966269493103,1.75482940673828,107.793792724609,0.0382728837430477
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0857376307249069,0.428021252155304,308.871643066406,-0.853500008583069,24.1187229156494,15.1972770690918,0.878000020980835,6.03965187072754,0.140379920601845,18.8537006378174,2.62580323219299,0.0,0.859620094299316,9.0,-0.0381209217011929,0.840585768222809,50.4401588439941,0.0508290342986584
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0548286810517311,1.36288523674011,665.594055175781,1.00569999217987,41.1890678405762,38.3149337768555,1.07700002193451,0.163486272096634,0.152418687939644,69.9196014404297,2.29428625106812,0.0,0.847581326961517,10.0,0.554194211959839,1.24497652053833,119.692314147949,0.0311423987150192
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-0.0980534180998802,0.118306443095207,160.582672119141,-0.92059999704361,13.5111722946167,5.69282817840576,0.00800000037997961,12.8647203445435,0.487486749887466,5.12919998168945,9.5008897781372,2.0,0.512513279914856,8.0,-0.0142493406310678,0.436685115098953,152.741271972656,0.0726942121982574
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.215791299939156,6.3322696685791,,-0.0340999998152256,147.243896484375,101.242111206055,2.40199995040894,,,229.431701660156,,3.0,,4.0,-0.0454118326306343,,,
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,-0.105228558182716,4.17410087585449,405.111450195312,-3.39549994468689,62.6722373962402,29.337760925293,0.987999975681305,2.1244330406189,0.416910529136658,87.268798828125,2.08728003501892,5.0,0.583089470863342,12.0,-0.0899238139390945,2.23075580596924,289.65576171875,0.0621454194188118
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.153085336089134,1.4838535785675,319.12890625,2.21810007095337,30.4027576446533,14.7172422409058,2.2279999256134,14.1248893737793,0.233801156282425,26.0317001342773,1.92088937759399,0.0,0.766198873519897,10.0,0.0325350649654865,0.42541429400444,97.3803405761719,0.0274115204811096
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-0.0845111384987831,1.11230373382568,377.796875,1.46459996700287,30.6719303131104,15.6680698394775,2.39100003242493,8.99417400360107,0.164296254515648,35.2211990356445,0.529518127441406,1.0,0.835703730583191,11.0,-0.0296957585960627,0.670663356781006,74.2734603881836,0.0341002941131592
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.0320573896169662,1.5284651517868,390.785583496094,2.51440000534058,37.2053108215332,26.2766914367676,2.80900001525879,6.49561595916748,0.323859304189682,42.8543014526367,0.687587916851044,1.0,0.676140666007996,13.0,-0.209328845143318,0.950338184833527,187.179321289062,0.0476157106459141
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0304511953145266,1.19823515415192,727.085571289062,1.48860001564026,38.7343444824219,12.2256555557251,5.38399982452393,6.70162963867188,0.0128096910193563,11.2312002182007,0.593390583992004,0.0,0.987190306186676,18.0,-0.0614699050784111,0.404083341360092,9.43459510803223,0.0234693177044392
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,-0.183389604091644,4.26772594451904,533.20263671875,1.31610000133514,57.5622406005859,30.5937614440918,6.64499998092651,2.45186495780945,0.164722084999084,48.3031997680664,0.86060231924057,0.0,0.835277915000916,13.0,-0.0285273734480143,1.09868097305298,105.150939941406,0.0309092737734318
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,-0.00591445108875632,3.17213010787964,649.285034179688,1.89810001850128,51.7786178588867,30.8233814239502,3.82399988174438,3.6273934841156,0.0625458732247353,46.5373992919922,0.339256107807159,1.0,0.937454104423523,6.0,-0.0249975547194481,1.01130414009094,43.3195610046387,0.0326918810606003
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0480947904288769,1.14801645278931,700.423522949219,1.84029996395111,41.8937225341797,21.142276763916,5.76000022888184,2.16528511047363,0.0310450065881014,28.1646995544434,0.0,0.0,0.968954980373383,17.0,-0.0860527008771896,0.769590854644775,22.4413452148438,0.0227576792240143
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,-0.00427625421434641,0.913992822170258,510.057678222656,1.99590003490448,39.4982376098633,30.3617610931396,2.88199996948242,7.09891128540039,0.0550497025251389,63.1865997314453,1.14955520629883,0.0,0.9449502825737,3.0,0.144861578941345,0.749123215675354,29.7142887115479,0.0229664761573076
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.00488429283723235,1.98592889308929,666.712341308594,0.357100009918213,64.0433731079102,46.012622833252,5.70699977874756,0.0,0.0676464512944221,78.1909027099609,3.17405891418457,0.0,0.932353556156158,11.0,0.164928913116455,1.45644986629486,48.3729820251465,0.0352887399494648
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,-0.089617557823658,1.11290550231934,580.309631347656,2.02800011634827,44.0042724609375,25.0737266540527,3.05900001525879,3.20007872581482,0.0486228540539742,38.7178001403809,1.70429122447968,0.0,0.951377153396606,6.0,0.00966938585042953,0.894655346870422,29.6583862304688,0.0345269553363323
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0119255445897579,1.61715066432953,537.248413085938,0.704500019550323,47.3546867370605,21.2053127288818,4.61899995803833,3.34849119186401,0.101991854608059,37.5858001708984,0.0,1.0,0.898008167743683,6.0,-0.0783859714865685,0.876978814601898,61.0183372497559,0.0321253873407841
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-0.00118595839012414,1.13498711585999,375.383361816406,2.16120004653931,32.0658950805664,19.634105682373,3.97699999809265,10.0189027786255,0.217980936169624,31.7504997253418,1.0227335691452,1.0,0.782019078731537,10.0,0.211198568344116,0.868220150470734,104.634819030762,0.0389231815934181
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0837155729532242,2.60245728492737,438.086822509766,3.02729988098145,33.5635528564453,22.3204498291016,3.36999988555908,3.43902993202209,0.0775628536939621,47.7263984680176,0.275003880262375,0.0,0.922437131404877,11.0,0.362483441829681,0.739884674549103,36.8364028930664,0.0284796953201294
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.186016753315926,6.58407163619995,748.889709472656,4.13350009918213,52.5774459838867,44.3945541381836,4.97800016403198,1.25028347969055,0.0588664263486862,95.0817031860352,1.31396222114563,0.0,0.941133558750153,4.0,0.397346585988998,1.26114058494568,46.8418731689453,0.0273846630007029
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-0.0227768588811159,0.435097366571426,363.218200683594,-0.623000025749207,30.7391014099121,17.8808975219727,1.57799994945526,6.59210014343262,0.195772081613541,29.7325000762939,3.47920727729797,1.0,0.804227888584137,11.0,-0.0306522343307734,1.03155922889709,88.4177017211914,0.0474544912576675
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.230812728404999,1.31305491924286,,-2.92689990997314,40.0155143737793,15.9924840927124,0.0280000008642673,,,26.5088005065918,,5.0,,11.0,-0.251307457685471,,,
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-0.0495977886021137,2.27008318901062,859.8232421875,1.8532999753952,57.0618591308594,27.494140625,7.31300020217896,3.98491501808167,0.0775409638881683,54.2809982299805,0.0880005210638046,0.0,0.922459065914154,13.0,0.0712190046906471,0.889205276966095,72.2758560180664,0.0331290625035763
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,,-0.840699970722198,5.45599985122681,6.74399995803833,0.0520000010728836,,,2.88579988479614,,0.0,,4.0,0.0483339503407478,,,
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.194190248847008,0.464261829853058,358.814605712891,-0.0710000023245811,26.6231021881104,22.0108985900879,1.24000000953674,2.47150826454163,0.172065168619156,38.7957992553711,1.87712359428406,0.0,0.827934861183167,3.0,0.249255999922752,1.04489994049072,74.5704803466797,0.035785648971796
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,-0.0129277408123016,1.14101088047028,337.3369140625,1.94889998435974,25.9771022796631,16.2628974914551,1.98199999332428,23.4749660491943,0.123500026762486,42.6464004516602,0.641661167144775,0.0,0.876499950885773,4.0,-0.0288949124515057,0.447399944067001,47.5312232971191,0.0238155741244555
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,2.77899146080017,369.117736816406,4.4657998085022,23.6399993896484,2.51999998092651,3.37199997901917,9.38847541809082,0.0,33.6935997009277,0.74952620267868,0.0,1.0,6.0,-0.149364098906517,0.0646558403968811,0.0,0.0107759730890393
+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%29,0.000479903683299199,0.570337891578674,366.065521240234,0.235200002789497,31.1587238311768,15.2612771987915,4.6729998588562,11.4635887145996,0.189323753118515,15.2441997528076,0.82706218957901,1.0,0.810676217079163,14.0,0.212136849761009,0.768179535865784,85.4902267456055,0.0428197979927063
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0627700984477997,3.09238886833191,659.695129394531,3.1356999874115,60.6044464111328,30.9535541534424,9.5659999847412,0.291471242904663,0.04640032351017,59.0013999938965,0.0,0.0,0.95359969139099,12.0,0.0272545516490936,1.11257302761078,32.0994911193848,0.0271681901067495
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,-0.0756509229540825,2.72970271110535,343.509948730469,-0.017000000923872,36.9111709594727,12.1688280105591,1.3400000333786,7.82612085342407,0.406558007001877,54.2957992553711,3.52624320983887,0.0,0.593442022800446,12.0,-0.141341090202332,0.584527015686035,235.333389282227,0.0448263064026833
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0640757754445076,0.835825800895691,395.721221923828,-1.49979996681213,33.5147247314453,12.0252771377563,2.17400002479553,5.51450204849243,0.158462285995483,8.44419956207275,3.29696083068848,0.0,0.841537714004517,16.0,-0.0142110912129283,0.69786536693573,74.5146484375,0.050516851246357
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.117897219955921,0.777153849601746,410.003173828125,0.311599999666214,30.0287227630615,17.50927734375,2.16700005531311,4.1505126953125,0.132510498166084,31.55419921875,0.748547494411469,0.0,0.867489516735077,11.0,-0.00106651126407087,0.667944252490997,62.6286811828613,0.0352866090834141
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,-0.0130257392302155,1.52401638031006,547.209594726562,0.273200005292892,37.7413101196289,21.1786918640137,3.23200011253357,1.46955287456512,0.151767283678055,43.2212982177734,0.0,0.0,0.848232746124268,10.0,-0.110788330435753,0.878544330596924,97.9076995849609,0.0399186946451664
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-0.0830821320414543,0.444746911525726,292.575042724609,0.972699999809265,22.1719303131104,16.448070526123,1.63300001621246,11.1151247024536,0.232493728399277,40.3573989868164,2.82574987411499,1.0,0.767506301403046,6.0,0.0902719870209694,0.620227575302124,88.6271133422852,0.0426542013883591
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-2.07226748898393e-05,0.218217894434929,281.680511474609,0.744300007820129,16.0739650726318,5.88603496551514,3.1029999256134,23.8549060821533,0.0,5.61560010910034,0.920625567436218,,1.0,6.0,-0.00663653016090393,0.188867583870888,0.0,0.0308095030486584
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,-0.00612780265510082,0.577858865261078,442.026885986328,0.376700013875961,33.3110656738281,25.9889335632324,2.28800010681152,7.02163124084473,0.0579503290355206,52.271598815918,1.28456366062164,0.0,0.94204968214035,3.0,0.14406281709671,0.682842552661896,27.1913509368896,0.0245602037757635
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,-2.49632171289704e-06,0.179152488708496,356.748992919922,0.707499980926514,19.4143447875977,8.74565601348877,4.9539999961853,4.93143606185913,0.0,10.1471996307373,1.80908608436584,0.0,1.0,8.0,-0.000279504369245842,0.268497496843338,0.0,0.0333030298352242
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.786065697669983,1.22102105617523,529.171691894531,-0.58050000667572,53.0762748718262,37.4797248840332,2.59200000762939,3.86243271827698,0.250943809747696,50.951301574707,0.207237794995308,1.0,0.749056220054626,15.0,0.594221770763397,2.03397083282471,177.279571533203,0.0501334853470325
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,128.498992919922,0.567499995231628,3.52679300308228,1.7532069683075,-0.35699999332428,113.09733581543,0.468125224113464,7.0145001411438,32.6617317199707,0.0,0.531874775886536,1.0,0.0,0.141571313142776,113.09733581543,0.0674133151769638
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0191461406648159,1.56492567062378,655.3134765625,0.661700010299683,49.6666526794434,29.6093463897705,3.16300010681152,0.724558651447296,0.0557113066315651,44.2122001647949,0.0,0.0,0.944288671016693,6.0,-0.0525560714304447,1.09085297584534,38.662296295166,0.0316289812326431
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-0.135061085224152,4.25147008895874,372.420562744141,1.04579997062683,29.7375164031982,24.6104831695557,1.48300004005432,8.14861679077148,0.20387701690197,55.2911987304688,4.62319755554199,1.0,0.796122968196869,4.0,0.239044800400734,1.11987149715424,95.3721923828125,0.0548747256398201
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-6.77500938763842e-05,0.491756230592728,362.033599853516,-0.460299998521805,28.5899295806885,10.9320697784424,5.06300020217896,10.4665689468384,0.147344574332237,2.56459999084473,9.28660869598389,,0.852655410766602,13.0,-0.0120746847242117,0.553406059741974,62.5618324279785,0.0535508915781975
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,-0.0673895701766014,1.10687875747681,410.100799560547,0.104999996721745,32.8611030578613,20.094898223877,3.40100002288818,3.82917809486389,0.14320033788681,29.2595996856689,0.594752609729767,0.0,0.85679966211319,6.0,-0.0849700421094894,0.857849478721619,68.5417785644531,0.0314394719898701
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.277004301548004,1.05442190170288,491.365936279297,1.16209995746613,44.2058944702148,23.2341041564941,4.73099994659424,6.70831060409546,0.197906941175461,23.3178997039795,1.09770691394806,1.0,0.802093088626862,8.0,0.37602636218071,1.13113987445831,121.238708496094,0.0498020127415657
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.11801590025425,1.01645171642303,348.442779541016,-0.0861999988555908,23.7439308166504,22.6060695648193,0.314999997615814,9.95345211029053,0.244554981589317,41.1959991455078,1.40122139453888,1.0,0.755445003509521,6.0,0.349547892808914,0.780183434486389,112.798965454102,0.0414673537015915
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.309784680604935,2.29267644882202,,2.5239999294281,62.8204803466797,37.1115188598633,5.29500007629395,,,67.4766006469727,,0.0,,22.0,0.592566967010498,,,
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,-0.0594425983726978,1.65993511676788,404.328704833984,0.0103000001981854,38.3207244873047,15.3192768096924,3.44099998474121,6.23467302322388,0.192936673760414,22.4715995788574,0.0787770226597786,1.0,0.807063341140747,12.0,-0.0323188751935959,0.690321922302246,96.6588821411133,0.0326866135001183
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.1153434664011,2.65281128883362,553.92041015625,2.20560002326965,60.5060653686523,30.2499332427979,7.07499980926514,1.98030734062195,0.204429134726524,59.9276008605957,0.0,0.0,0.795570850372314,13.0,-0.0699032321572304,1.05185043811798,142.334869384766,0.0321753323078156
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,-0.146463438868523,4.39034080505371,633.375793457031,0.549700021743774,57.2810325622559,43.5449676513672,4.96400022506714,0.925341546535492,0.136622712016106,76.3994979858398,2.47470498085022,0.0,0.863377273082733,10.0,0.210949286818504,1.22896695137024,100.226768493652,0.0340162739157677
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-1.71348910953384e-05,1.01162731647491,342.602905273438,1.17610001564026,25.6083087921143,13.5516910552979,2.73499989509583,8.63361835479736,0.0507572144269943,20.7283992767334,4.01597547531128,0.0,0.949242770671844,7.0,-0.00417235027998686,0.507749378681183,18.3194122314453,0.0379340387880802
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.0956336557865143,1.84699952602386,559.110229492188,1.00380003452301,42.5415153503418,27.7584838867188,2.59899997711182,4.75937604904175,0.18192233145237,55.470401763916,0.192636162042618,0.0,0.818077683448792,15.0,0.353869765996933,0.801548719406128,124.333724975586,0.0252092164009809
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,-0.301689743995667,3.22429609298706,442.457397460938,2.3024001121521,46.019100189209,24.424898147583,3.22199988365173,5.74168300628662,0.254420667886734,92.5983963012695,0.0,2.0,0.745579361915588,3.0,-0.0600395575165749,0.944447755813599,150.983673095703,0.0428955554962158
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,-0.13114607334137,9.08245372772217,419.361297607422,2.16599988937378,38.2267570495605,17.2892417907715,0.83899998664856,1.85583066940308,0.17059987783432,76.9888000488281,10.8311195373535,0.0,0.82940012216568,4.0,0.220078513026237,0.487398535013199,86.2587203979492,0.0446232184767723
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0198230687528849,0.0,378.625305175781,1.51820003986359,12.3071718215942,5.21282815933228,2.09899997711182,36.1017227172852,0.0,25.2765998840332,11.6038112640381,0.0,1.0,2.0,0.0113530382514,0.179353967308998,0.0,0.0292602945119143
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,-0.251858621835709,13.1485500335693,715.488952636719,3.50559997558594,67.0950698852539,31.3809337615967,9.23200035095215,2.15004563331604,0.20398585498333,79.6128997802734,6.92658805847168,0.0,0.796014130115509,13.0,-0.0495384223759174,0.998994946479797,183.350540161133,0.0401735976338387
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,-0.0774587690830231,2.30971956253052,531.740356445312,0.834100008010864,48.3558616638184,28.1041393280029,4.46299982070923,1.42608892917633,0.0169341918081045,38.99169921875,0.866161823272705,0.0,0.983065783977509,13.0,-0.066886767745018,0.782561421394348,9.15970611572266,0.0342114642262459
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.122402802109718,2.7825973033905,752.96337890625,3.57159996032715,53.1826171875,32.2553825378418,3.71399998664856,0.103160195052624,0.0813763439655304,88.9957962036133,0.427334696054459,0.0,0.918623685836792,4.0,0.0511606745421886,0.935999870300293,66.7013168334961,0.0219923388212919
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0215498246252537,0.483002573251724,440.420166015625,1.26569998264313,30.4855155944824,16.7744846343994,3.77900004386902,8.19230461120605,0.12820890545845,30.638599395752,0.904277205467224,1.0,0.871791064739227,10.0,0.184236958622932,0.737273216247559,64.7698669433594,0.0382182151079178
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.133488491177559,2.3090763092041,675.005798339844,2.28239989280701,61.1297912597656,37.5862083435059,7.11299991607666,4.38042068481445,0.0852804034948349,58.5063018798828,0.644406020641327,0.0,0.914719581604004,6.0,0.0696933344006538,1.23087191581726,62.9315986633301,0.0299303736537695
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,-0.131579399108887,1.00232315063477,288.891235351562,1.42659997940063,25.0331726074219,9.82682800292969,1.5110000371933,7.89043951034546,0.338276088237762,30.7338008880615,2.90505623817444,1.0,0.661723911762238,7.0,-0.156409874558449,0.438080191612244,147.682418823242,0.0437408275902271
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,-0.0399949289858341,3.44332981109619,549.842224121094,1.50440001487732,50.6206169128418,32.2553825378418,5.31500005722046,1.37388372421265,0.0236168373376131,54.8120994567871,0.0,0.0,0.97638314962387,6.0,-0.115665718913078,1.04170954227448,13.2996301651001,0.0299195647239685
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,-0.250842869281769,1.15230226516724,533.534484863281,0.581300020217896,48.5154457092285,30.2825546264648,4.11999988555908,3.0651638507843,0.120322786271572,59.1642990112305,0.0932283326983452,0.0,0.87967723608017,9.0,-0.067699022591114,1.10314738750458,72.977165222168,0.0252335984259844
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,-0.0151898646727204,1.76759231090546,476.590057373047,1.82400000095367,47.3514442443848,26.450553894043,3.71000003814697,2.93854689598083,0.105146914720535,43.2491989135742,1.95327210426331,1.0,0.894853115081787,10.0,-0.0141188502311707,1.12733364105225,56.0002212524414,0.0415894128382206
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0521466694772243,1.90344846248627,353.192626953125,0.739300012588501,34.1842727661133,22.9157257080078,1.3860000371933,4.23571491241455,0.164296984672546,58.6533012390137,0.299733579158783,0.0,0.835703015327454,4.0,-0.0144954202696681,1.04346549510956,69.4367294311523,0.04134401679039
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,-0.122992776334286,1.25900554656982,577.36181640625,2.53629994392395,40.394100189209,23.4058971405029,4.17199993133545,0.0,0.0269770715385675,44.2360992431641,4.25969696044922,0.0,0.973022937774658,13.0,0.0293715000152588,0.734389662742615,16.0073642730713,0.0306961480528116
+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%2C1-2H3,0.106704168021679,3.89029359817505,549.183837890625,3.40440011024475,46.1426887512207,30.3633117675781,5.39900016784668,2.01039361953735,0.077646940946579,63.0668983459473,4.90593862533569,,0.922353088855743,6.0,0.203071445226669,0.760925769805908,46.232234954834,0.031895786523819
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0104201128706336,1.39697110652924,471.424560546875,1.24839997291565,40.3858947753906,23.0501041412354,1.77600002288818,0.749129354953766,0.0731764137744904,33.8045997619629,0.0,0.0,0.926823616027832,6.0,-0.0516536869108677,1.1783504486084,37.2208442687988,0.0440840125083923
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.265820056200027,1.34640765190125,333.1318359375,3.11640000343323,39.0327568054199,14.8512420654297,4.26200008392334,4.53283405303955,0.436017423868179,31.4750995635986,1.43773937225342,2.0,0.563982605934143,18.0,0.0375361107289791,0.845266878604889,257.545684814453,0.0528141222894192
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0731925070285797,197.127548217773,0.302700012922287,9.3043794631958,4.65762090682983,0.157000005245209,16.8634986877441,0.443745195865631,17.396900177002,6.54721260070801,1.0,0.556254804134369,3.0,-0.104217812418938,0.390451192855835,157.255996704102,0.0762437582015991
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0235239546746016,3.01424336433411,748.27490234375,-2.45230007171631,78.2738571166992,37.4561386108398,5.38899993896484,2.78871560096741,0.295811325311661,34.244800567627,0.0650341138243675,5.0,0.704188644886017,40.0,-0.173824295401573,1.93894028663635,314.330810546875,0.0651413202285767
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0.636894524097443,354.102752685547,0.572899997234344,23.841516494751,13.118483543396,5.46199989318848,1.72556531429291,0.0,14.2678003311157,1.69221341609955,,1.0,6.0,0.0,0.360976219177246,0.0,0.0305588394403458
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,83.7758026123047,0.620500028133392,5.03999996185303,1.08000004291534,0.426999986171722,55.1910171508789,0.615090787410736,12.7918996810913,71.6714782714844,0.0,0.384909212589264,1.0,0.00706765288487077,0.0875321328639984,133.875015258789,0.0875321328639984
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.272687792778015,1.44807934761047,577.709350585938,-1.01960003376007,50.521068572998,36.6569328308105,1.93499994277954,0.985581457614899,0.190690025687218,62.36669921875,0.0,1.0,0.809309959411621,19.0,0.735654592514038,1.77164530754089,136.120178222656,0.0430388934910297
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0899265930056572,0.75816535949707,341.866058349609,1.52330005168915,19.7803783416748,4.77962112426758,2.33599996566772,23.4209976196289,0.146853491663933,17.4298000335693,13.4508275985718,0.0,0.853146493434906,8.0,-0.0343776345252991,0.276016384363174,58.8459587097168,0.0431510992348194
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.36808717250824,2.28161263465881,660.016784667969,2.16310000419617,44.9318618774414,38.5721397399902,3.20300006866455,2.80641674995422,0.0672780498862267,59.0045013427734,0.238042205572128,0.0,0.932721972465515,12.0,0.616659641265869,1.23183441162109,47.6075897216797,0.0289480071514845
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.0128082726150751,0.079056940972805,,0.24549999833107,14.2235507965088,18.0064487457275,-0.837999999523163,,,15.0614004135132,,1.0,,4.0,0.191814437508583,,,
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.232706338167191,0.662158608436584,440.596923828125,1.97880005836487,43.8631019592285,28.9768981933594,3.03800010681152,2.83466768264771,0.233602464199066,60.4314002990723,0.328177362680435,2.0,0.766397535800934,18.0,0.552729368209839,1.31773805618286,134.296524047852,0.0500415302813053
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,-0.00436390982940793,2.09694766998291,506.777252197266,2.5683000087738,48.8646545410156,25.7773475646973,3.80599999427795,2.96836423873901,0.106924578547478,48.8647994995117,2.10257816314697,1.0,0.893075406551361,10.0,-0.0167055539786816,1.04706346988678,60.6745452880859,0.0380672588944435
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0954155623912811,2.77249002456665,512.104431152344,2.13529992103577,48.0286865234375,32.8733139038086,4.45699977874756,0.0602172613143921,0.150013849139214,62.7459983825684,1.5903205871582,0.0,0.849986135959625,14.0,0.290552258491516,1.18294525146484,90.3811798095703,0.031064510345459
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.0331898257136345,0.607304692268372,350.28857421875,-0.154499992728233,21.4583435058594,9.34165573120117,1.76499998569489,7.69291973114014,0.0501542687416077,12.6099996566772,1.15751731395721,0.0,0.949845731258392,10.0,-0.0135096162557602,0.410153090953827,18.4961261749268,0.0353012941777706
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0309538953006268,1.85770428180695,448.367095947266,2.46140003204346,33.9695510864258,11.6684494018555,4.5019998550415,10.2490272521973,0.0623553730547428,43.7160987854004,0.0,0.0,0.937644600868225,6.0,0.0265737194567919,0.311921298503876,29.8173713684082,0.018106946721673
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.175438866019249,2.24464058876038,660.803527832031,0.622699975967407,53.2410316467285,39.9429664611816,5.35500001907349,0.565136671066284,0.0530204363167286,66.8221969604492,0.397542506456375,0.0,0.946979582309723,14.0,0.281624794006348,1.40183460712433,36.9977264404297,0.0294707957655191
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,-0.117929123342037,0.73736035823822,408.242492675781,1.22819995880127,29.607723236084,18.9342765808105,4.20800018310547,5.59797763824463,0.136296153068542,28.8055000305176,0.0,1.0,0.863703846931458,10.0,0.25887194275856,0.704077839851379,64.4224090576172,0.033162284642458
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-0.325225472450256,2.97250461578369,555.826049804688,2.80159997940063,40.7893104553223,28.9706916809082,4.18100023269653,0.154716908931732,0.00443796906620264,54.4082984924316,0.582071304321289,0.0,0.995562016963959,11.0,0.260472983121872,0.708230018615723,2.47773480415344,0.0227053333073854
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,292.399993896484,3.29780006408691,8.85700035095215,2.46300005912781,2.72699999809265,20.6753559112549,0.204216197133064,22.2140007019043,75.0364837646484,0.0,0.795783817768097,0.0,0.0624099485576153,0.0851539671421051,75.0364837646484,0.0851539671421051
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,-0.00190092669799924,1.8405876159668,469.906188964844,0.920199990272522,37.7830657958984,31.1249332427979,2.62700009346008,0.278943717479706,0.0773926302790642,60.9308013916016,0.766156494617462,0.0,0.922607362270355,3.0,0.2088283598423,0.695856809616089,39.4179306030273,0.0234071705490351
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.444290906190872,4.62308788299561,948.371154785156,-1.67079997062683,110.226028442383,68.7759704589844,2.33299994468689,1.03089094161987,0.213354527950287,180.300003051758,0.127204969525337,6.0,0.786645472049713,8.0,-0.0931890979409218,3.42249393463135,257.217895507812,0.0395374670624733
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.0399617366492748,2.95671677589417,760.306396484375,5.05450010299683,46.938102722168,27.0198974609375,5.32800006866455,0.40118595957756,0.189039766788483,62.4914016723633,0.0,0.0,0.810960233211517,6.0,-0.0495937019586563,1.26500296592712,177.232040405273,0.0447333604097366
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,-0.00785052310675383,1.29876804351807,581.338989257812,-0.181999996304512,43.4944801330566,26.0255184173584,4.6729998588562,3.3042311668396,0.0330667831003666,46.3712997436523,0.0,0.0,0.966933190822601,14.0,0.0163645558059216,0.92842561006546,19.8803901672363,0.0225632395595312
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.00995975360274315,1.61959934234619,784.309509277344,0.223800003528595,55.8426170349121,34.2953834533691,4.64900016784668,3.3652241230011,0.0700971111655235,95.9421997070312,1.41128087043762,0.0,0.929902911186218,8.0,-0.0349220894277096,0.93776249885559,59.1221237182617,0.0237985271960497
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0254746582359076,2.65207195281982,520.85009765625,2.33990001678467,39.4378967285156,30.7661056518555,4.07200002670288,4.55063819885254,0.0690577402710915,49.3852996826172,0.27024182677269,0.0,0.930942237377167,11.0,0.372155338525772,0.951083779335022,38.6369094848633,0.0345135852694511
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,-0.149617493152618,1.3594388961792,610.454162597656,1.24919998645782,49.8462753295898,28.4317264556885,2.91199994087219,0.892759680747986,0.0818679183721542,51.3554000854492,0.204789444804192,0.0,0.918132066726685,8.0,0.154723465442657,0.998012840747833,54.432918548584,0.0293093137443066
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-0.294650375843048,1.48486232757568,606.482421875,0.591000020503998,46.8309288024902,25.929069519043,4.98600006103516,3.54033875465393,0.159418359398842,39.1697998046875,3.17392110824585,1.0,0.84058165550232,22.0,0.0898159146308899,0.979909539222717,115.020874023438,0.0394016169011593
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,-0.00497913500294089,0.681834280490875,305.578460693359,0.120200000703335,19.0383434295654,12.641655921936,0.726000010967255,2.16210627555847,0.0644560009241104,17.3791999816895,1.59854209423065,0.0,0.935544013977051,8.0,-0.0161879099905491,0.551267504692078,21.0533828735352,0.0381659530103207
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0346191860735416,0.20412415266037,,0.24609999358654,14.2235507965088,19.9224491119385,-0.741999983787537,,,15.5367002487183,,0.0,,4.0,0.371464520692825,,,
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0362370833754539,0.436435788869858,348.145385742188,1.48860001564026,17.5871715545654,5.21282815933228,2.98799991607666,23.0271263122559,0.0,11.2312002182007,0.887745141983032,0.0,1.0,6.0,-0.00385585660114884,0.173213079571724,0.0,0.028698293492198
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,-0.0716839283704758,2.1981954574585,528.383728027344,2.57069993019104,48.7018585205078,28.8141403198242,4.80900001525879,1.14787149429321,0.104810059070587,62.442699432373,0.594131171703339,0.0,0.895189940929413,12.0,0.090534895658493,1.06882476806641,61.8638916015625,0.023786136880517
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,-0.0363313965499401,1.06066012382507,370.269592285156,-0.369500011205673,20.7483081817627,17.2716903686523,0.637000024318695,1.65246880054474,0.00757827935740352,32.1301002502441,0.0574454292654991,0.0,0.992421746253967,0.0,-0.0220172274857759,0.442802906036377,2.82743334770203,0.0278198234736919
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,1.19230616092682,191.098114013672,0.89980000257492,13.664379119873,4.53962087631226,0.801999986171722,9.80192089080811,0.361416131258011,29.2457008361816,0.0,2.0,0.638583838939667,0.0,-0.170003339648247,0.282518416643143,108.154846191406,0.0490681864321232
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-0.00951710809022188,1.36522090435028,350.324371337891,1.7331999540329,29.4535503387451,11.786449432373,2.54800009727478,0.461048513650894,0.248214825987816,34.9067001342773,0.323400378227234,1.0,0.751785159111023,7.0,-0.222968310117722,0.456105321645737,115.665618896484,0.0263435188680887
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0237545687705278,2.27472257614136,,1.63359999656677,44.8623085021973,30.7776908874512,2.89199995994568,,,36.8516998291016,,0.0,,12.0,0.0073405560106039,,,
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,-0.0564643442630768,2.22246408462524,651.927612304688,1.96119999885559,60.2226181030273,33.2133827209473,7.22800016403198,2.10426211357117,0.0923363864421844,53.7517013549805,0.411811292171478,0.0,0.907663583755493,13.0,0.0472103096544743,1.12669348716736,66.320426940918,0.0297440495342016
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.145582869648933,1.04144847393036,582.106994628906,-3.47510004043579,53.0266189575195,31.2973823547363,3.19199991226196,4.90449666976929,0.208531528711319,51.9266014099121,0.773136794567108,3.0,0.791468441486359,11.0,0.0477639511227608,1.27472579479218,153.370178222656,0.0385257750749588
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,-0.00475095538422465,0.559204041957855,435.509338378906,-1.14709997177124,32.655101776123,15.3048982620239,3.25600004196167,7.06213712692261,0.0586330220103264,16.9465007781982,1.44422590732574,0.0,0.941366970539093,11.0,-0.0408144816756248,0.681082308292389,27.1256885528564,0.0461092814803123
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,-1.14627691800706e-05,0.321975260972977,338.416839599609,-0.686600029468536,25.6083087921143,13.5516910552979,3.58200001716614,6.88931226730347,0.0438534989953041,18.3840999603271,3.74023604393005,0.0,0.956146478652954,6.0,-0.00479932874441147,0.56800389289856,15.5214309692383,0.0423152893781662
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.00487554026767612,12.5450944900513,,2.18950009346008,40.3363456726074,13.1816558837891,3.62100005149841,,,72.0134963989258,,0.0,,0.0,-0.0909023880958557,,,
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,-0.362901210784912,1.37785613536835,373.563049316406,1.27830004692078,34.6139297485352,19.44407081604,1.97800004482269,0.428652256727219,0.179052472114563,41.6958999633789,0.674104034900665,0.0,0.820947527885437,9.0,0.0919748544692993,0.730466723442078,81.4758377075195,0.0294138453900814
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,-0.019825579598546,0.669819056987762,481.919036865234,0.224199995398521,37.94189453125,19.6981048583984,4.17600011825562,1.9373300075531,0.0800090730190277,20.738899230957,1.51529228687286,0.0,0.91999089717865,13.0,0.13900962471962,0.739490151405334,41.9111709594727,0.0339282415807247
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0508269816637039,0.550152063369751,320.578186035156,0.244599997997284,26.4271373748779,13.1328630447388,2.35599994659424,1.72605586051941,0.240548580884933,23.675500869751,0.491895735263824,1.0,0.759451448917389,7.0,-0.1595179438591,0.585650742053986,101.539909362793,0.0345264449715614
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,-0.119575202465057,1.15266513824463,581.213623046875,0.0471000000834465,52.7684478759766,31.4915542602539,3.37700009346008,0.329721748828888,0.148182794451714,43.0363006591797,1.97476267814636,0.0,0.851817190647125,8.0,-0.0326111614704132,1.1144505739212,101.108383178711,0.0390784814953804
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0357477962970734,0.696404218673706,729.265686035156,-0.113499999046326,57.6602401733398,32.0377616882324,8.25100040435791,1.590092420578,0.0381183736026287,48.2690010070801,1.01868069171906,0.0,0.961881637573242,15.0,0.0886669754981995,1.05202436447144,28.9000434875488,0.0277779065072536
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,-0.0294901002198458,1.96185719966888,375.851196289062,1.03680002689362,12.3071718215942,5.21282815933228,6.28900003433228,36.4689674377441,0.0,32.7839012145996,11.5423889160156,1.0,1.0,13.0,-0.037879217416048,0.179694667458534,0.0,0.029370503500104
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-0.199142158031464,2.3341372013092,363.941009521484,3.23449993133545,33.3183441162109,16.1816558837891,2.26799988746643,7.92767715454102,0.194385096430779,68.1818008422852,0.0,0.0,0.80561488866806,5.0,0.0984530672430992,0.575672030448914,87.8145523071289,0.0270997863262892
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,-0.0558077432215214,0.792209148406982,609.755126953125,-6.03840017318726,77.724479675293,55.077522277832,7.50799989700317,5.20346593856812,0.210703894495964,92.7425003051758,0.346612691879272,3.0,0.789296090602875,3.0,-0.271552234888077,2.38201522827148,162.775131225586,0.0357192121446133
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.0426623672246933,10.2446041107178,542.175415039062,4.24259996414185,39.0407562255859,9.9192419052124,4.35500001907349,7.50432395935059,0.00208381307311356,78.1775970458984,0.216468155384064,0.0,0.997916162014008,2.0,-0.11138341575861,0.252642154693604,1.13215148448944,0.014607104472816
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.237439975142479,1.18415141105652,535.903198242188,0.0502999983727932,45.0078964233398,25.3321056365967,2.70199990272522,4.58824920654297,0.191429823637009,24.6895999908447,1.22050034999847,1.0,0.808570146560669,16.0,0.354556232690811,1.28525972366333,126.875633239746,0.0477666147053242
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,,-3.18639993667603,14.5200004577637,0.0,0.0,,,27.3439998626709,,0.0,,0.0,0.0,,,
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,-0.0116915227845311,0.340111911296844,243.404083251953,-0.449099987745285,21.8203449249268,11.6196556091309,1.39100003242493,11.4335708618164,0.30868011713028,14.5530004501343,1.82451915740967,1.0,0.69131988286972,10.0,0.0829976573586464,0.688510775566101,108.681968688965,0.0509365685284138
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,-0.126915097236633,1.1301417350769,594.063720703125,2.41079998016357,43.8331031799316,30.7508983612061,4.21000003814697,1.02537298202515,0.143287569284439,56.4973983764648,7.78800392150879,0.0,0.856712400913239,13.0,0.501962065696716,0.81380569934845,99.3588409423828,0.0396308898925781
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.196705862879753,23.7589130401611,473.56787109375,5.84999990463257,43.7599983215332,5.03999996185303,6.35799980163574,3.34200167655945,0.0,92.3588027954102,0.0,0.0,1.0,0.0,-0.126361042261124,0.0,0.0,0.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.368841022253036,2.02396011352539,567.041442871094,2.22009992599487,57.150203704834,47.5517959594727,3.32200002670288,1.94501268863678,0.149816006422043,63.8932991027832,0.161923483014107,0.0,0.85018402338028,5.0,0.409922629594803,1.97361278533936,99.9217681884766,0.0393179506063461
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.785147368907928,1.30600559711456,518.655517578125,-0.417400002479553,52.565860748291,37.2121391296387,2.48699998855591,2.6974184513092,0.166336014866829,67.0373992919922,0.264522135257721,1.0,0.833664000034332,17.0,0.498800784349442,1.65905618667603,103.484260559082,0.0438800379633904
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,-0.134405866265297,2.62235641479492,515.839477539062,0.134399995207787,46.1018600463867,27.676139831543,3.88800001144409,2.4267373085022,0.148853093385696,53.2338981628418,1.6666384935379,0.0,0.851146876811981,14.0,0.11595407128334,1.24344623088837,90.2127532958984,0.0336316674947739
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.00990252196788788,1.5047060251236,537.403747558594,1.00499999523163,44.261100769043,19.0188980102539,4.15899991989136,3.96062254905701,0.138078927993774,32.3810005187988,2.43649053573608,1.0,0.861921072006226,6.0,-0.0621210336685181,0.859476625919342,86.091567993164,0.0391720421612263
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.121190220117569,4.59107398986816,528.363037109375,3.69370007514954,43.7766532897949,35.4093475341797,4.50099992752075,0.548612952232361,0.00914398953318596,76.9517974853516,0.133560210466385,0.0,0.990855991840363,4.0,0.203384175896645,0.887299478054047,4.87593173980713,0.0233497321605682
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,0.229144126176834,197.107025146484,0.914099991321564,12.6447582244873,7.51724195480347,0.39300000667572,13.55628490448,0.343487769365311,21.6485004425049,1.7387353181839,1.0,0.656512200832367,5.0,0.0317592620849609,0.419060111045837,103.126564025879,0.0406625755131245
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-0.2605941593647,0.0608580633997917,62.770263671875,-0.225199997425079,12.91517162323,6.28882789611816,-0.416000008583069,7.9567985534668,0.805665493011475,24.6070003509521,3.1638765335083,2.0,0.194334506988525,8.0,0.0623617954552174,0.537054300308228,260.230865478516,0.0715984106063843
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,-0.0284344311803579,3.61812400817871,590.954406738281,2.17910003662109,47.7230682373047,33.2229347229004,5.82999992370605,0.146370410919189,0.00722192879766226,62.4460983276367,0.174969911575317,0.0,0.992778062820435,10.0,0.182873353362083,0.805592358112335,4.29887676239014,0.0240188539028168
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.0174932423979044,0.673308968544006,399.715118408203,0.321200013160706,28.3567237854004,16.0432777404785,1.91999995708466,6.97778272628784,0.10863795876503,26.9515991210938,1.45329833030701,0.0,0.891362071037292,10.0,0.208984345197678,0.571153581142426,48.7167167663574,0.0312297139316797
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.246673852205276,0.62560361623764,322.202423095703,-1.90100002288818,28.6815166473389,15.7584838867188,-0.363000005483627,3.21237993240356,0.294835090637207,43.7458000183105,2.75049519538879,0.0,0.705164909362793,6.0,0.119083762168884,1.09744143486023,134.715423583984,0.0569386817514896
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,-0.174929603934288,1.70890617370605,496.440460205078,3.03150010108948,48.9844818115234,32.3935203552246,5.3600001335144,2.20918369293213,0.297718703746796,66.2200012207031,5.51496505737305,0.0,0.702281296253204,11.0,0.00254835211671889,1.25816309452057,210.456420898438,0.0503319762647152
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-0.429340958595276,2.09397912025452,566.508056640625,3.60209989547729,42.2583427429199,22.5016555786133,2.80999994277954,2.18876719474792,0.17296539247036,46.9574012756348,1.68268918991089,0.0,0.827034592628479,8.0,-0.115661896765232,0.818333566188812,118.479072570801,0.0398468673229218
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,-0.103420272469521,1.81168293952942,543.061828613281,1.51189994812012,35.7209281921387,18.31907081604,4.19199991226196,7.07131767272949,0.108138114213943,40.657299041748,0.0,0.0,0.891861855983734,9.0,0.052685309201479,0.705230951309204,65.8461608886719,0.0348901376128197
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0630336999893188,1.03281950950623,296.133453369141,-1.15299999713898,22.059965133667,13.262035369873,1.26800000667572,11.7994890213013,0.194534838199615,16.9179992675781,0.369884043931961,1.0,0.805465161800385,12.0,0.133370444178581,0.467052459716797,71.5217437744141,0.0483357645571232
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0354204550385475,2.37673115730286,646.623291015625,3.14249992370605,41.5411376953125,11.9388628005981,7.01999998092651,8.82912158966064,0.0,35.7430992126465,0.0,0.0,1.0,6.0,0.00970741640776396,0.389825314283371,0.0,0.0244131200015545
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.0509975180029869,0.106345199048519,,-0.346500009298325,13.0711717605591,7.24682807922363,1.057000041008,,,7.91300010681152,,0.0,,7.0,-0.113162949681282,,,
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,136.847778320312,0.729499995708466,5.90999984741211,1.95000004768372,0.602999985218048,78.4023742675781,0.521790266036987,15.3908004760742,70.6635055541992,0.0,0.478209733963013,1.0,-0.000206869022804312,0.174758955836296,149.319076538086,0.0598488673567772
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-0.245630100369453,1.55912888050079,606.163879394531,0.589399993419647,54.0422401428223,30.9557609558105,6.00799989700317,2.5814745426178,0.0979439839720726,44.2047996520996,0.478999435901642,0.0,0.902056038379669,9.0,0.0580585896968842,1.2664840221405,65.8164291381836,0.0385854169726372
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,-0.0712689980864525,1.26994800567627,532.514709472656,1.0958000421524,36.1203422546387,17.9776554107666,3.50699996948242,3.31360673904419,0.0942644998431206,21.2229995727539,10.1539974212646,0.0,0.905735492706299,16.0,0.096829928457737,0.457157969474792,55.421516418457,0.0415754429996014
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-0.161739096045494,5.41833448410034,394.154174804688,2.87529993057251,29.0055503845215,25.2584495544434,2.26600003242493,4.18578910827637,0.163984954357147,58.2458992004395,1.01420485973358,0.0,0.836015045642853,5.0,0.540416538715363,0.599778831005096,77.3136215209961,0.024894542992115
+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,-0.16602486371994,1.08976674079895,468.699615478516,0.996399998664856,34.6278953552246,21.5501041412354,3.06699991226196,1.30710315704346,0.190473020076752,35.3858985900879,2.06155037879944,,0.809526979923248,11.0,0.119165107607841,1.12015640735626,110.279998779297,0.0443096868693829
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0704653114080429,1.65964698791504,386.291290283203,-1.51909995079041,33.1075172424316,23.1924839019775,1.51699995994568,6.40169620513916,0.0813449993729591,33.7784004211426,0.0464733839035034,0.0,0.918654978275299,13.0,0.281548470258713,0.763022124767303,34.2052917480469,0.0321428962051868
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.314621210098267,4.10390710830688,533.040344238281,2.72979998588562,47.0398941040039,31.8441047668457,4.19199991226196,1.75970757007599,0.155631497502327,64.0662002563477,1.34040892124176,0.0,0.844368517398834,10.0,0.466933816671371,1.04008746147156,98.2484130859375,0.0319468416273594
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.125372424721718,2.49291849136353,518.307189941406,1.94060003757477,35.2774810791016,24.8245182037354,2.59899997711182,6.46827220916748,0.130306974053383,49.0110015869141,4.69155073165894,1.0,0.869693040847778,9.0,0.290069460868835,1.10665059089661,77.6584854125977,0.0414473339915276
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,-0.274439454078674,4.47846221923828,417.024993896484,-3.22429990768433,64.9874496459961,28.6645545959473,0.0540000014007092,1.52752208709717,0.437845766544342,93.9814987182617,1.29108500480652,6.0,0.562154233455658,12.0,-0.0118650393560529,2.25095582008362,324.808776855469,0.0577136278152466
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,-2.61983586824499e-05,1.93594992160797,369.728210449219,-0.0063999998383224,38.6726875305176,17.4913120269775,4.93900012969971,10.1906709671021,0.261813402175903,18.7539005279541,3.79133152961731,2.0,0.738186597824097,7.0,-0.0258760675787926,0.832886099815369,131.131896972656,0.05336544662714
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.167296752333641,0.914551973342896,376.258117675781,-1.24979996681213,29.05592918396,19.9840698242188,0.880999982357025,4.76572370529175,0.218918606638908,28.1881008148193,1.40118765830994,1.0,0.78108137845993,14.0,0.270915627479553,0.94571715593338,105.456237792969,0.0612394325435162
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0127953626215458,5.32858180999756,,3.13540005683899,47.9558944702148,36.5841064453125,4.83199977874756,,,14.6127996444702,,0.0,,6.0,0.00860782526433468,,,
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0372065231204033,1.98660695552826,580.2294921875,0.562399983406067,45.9476890563965,29.7903118133545,3.25999999046326,2.89256358146667,0.191402241587639,39.4444007873535,0.0,0.0,0.8085977435112,11.0,-0.0187641326338053,1.13133931159973,137.345458984375,0.0305841397494078
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0149754844605923,0.91981852054596,282.669555664062,0.120399996638298,18.0883445739746,18.4396553039551,-0.545000016689301,6.12595415115356,0.208588048815727,29.9951992034912,1.9402951002121,0.0,0.791411936283112,4.0,0.206535488367081,0.573444604873657,74.5016403198242,0.045957088470459
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,-0.0554516762495041,0.166378632187843,88.991828918457,-1.36829996109009,19.3543434143066,18.8016567230225,-2.67899990081787,6.62666940689087,0.763270199298859,30.781099319458,0.360908210277557,3.0,0.236729770898819,4.0,-0.163007602095604,0.909178137779236,286.929748535156,0.0784286633133888
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,,,55.3830337524414,47.8105545043945,12.1859998703003,,,,,0.0,,6.0,0.0,,,
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.157138645648956,2.40368151664734,653.136169433594,1.71930003166199,59.2550659179688,27.0609321594238,6.90899991989136,1.8061591386795,0.151689633727074,59.0901985168457,0.0261358674615622,0.0,0.848310351371765,13.0,-0.00601470284163952,0.850960671901703,116.78978729248,0.023399455472827
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-0.262828022241592,0.878476858139038,395.75244140625,0.50220000743866,23.7659645080566,9.23403453826904,2.56900000572205,7.18478012084961,0.0,14.1595001220703,0.539115011692047,0.0,1.0,15.0,0.0278421845287085,0.212929308414459,0.0,0.0134881697595119
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-0.00311693828552961,1.14199006557465,525.035095214844,1.93550002574921,38.7706871032715,23.1293125152588,3.51999998092651,4.52468633651733,0.0444417148828506,45.5448989868164,0.856826364994049,0.0,0.95555830001831,6.0,0.137771040201187,0.632231593132019,24.4186668395996,0.0258158799260855
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0656138211488724,4.62140369415283,542.796325683594,2.19379997253418,51.893482208252,33.0725173950195,4.58099985122681,1.40434217453003,0.110051445662975,71.3122024536133,0.291914850473404,0.0,0.889948546886444,11.0,0.321834146976471,1.238152384758,67.122444152832,0.028099711984396
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0640649348497391,0.488132447004318,188.975631713867,-0.214599996805191,19.1531715393066,8.2048282623291,1.96300005912781,13.2956695556641,0.479390829801559,11.2332000732422,3.08793520927429,0.0,0.520609200000763,11.0,0.169472381472588,0.438279300928116,174.013809204102,0.0598866753280163
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.259397923946381,1.01815342903137,502.299224853516,1.9815000295639,41.336238861084,31.3837604522705,1.98599994182587,0.310590237379074,0.040723130106926,67.3699035644531,0.596927344799042,0.0,0.959276854991913,4.0,0.381152480840683,1.33728325366974,21.3235607147217,0.0364612899720669
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,-0.0936959534883499,2.02742528915405,556.318420410156,1.86269998550415,43.1050682067871,34.1209335327148,3.54800009727478,2.22410178184509,0.126095622777939,48.2943000793457,5.37325763702393,0.0,0.873904347419739,11.0,0.417936623096466,1.06594836711884,80.2711639404297,0.0456218831241131
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,287.732177734375,1.68799996376038,9.21358585357666,3.0264139175415,1.93299996852875,28.8183193206787,0.0,20.460599899292,23.1741695404053,0.0,1.0,2.0,0.00320262531749904,0.10655452311039,0.0,0.0363927260041237
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.38942277431488,1.17988204956055,573.23779296875,0.659099996089935,61.9814453125,37.3585548400879,4.17000007629395,2.02143454551697,0.252702087163925,64.9962005615234,0.904721736907959,3.0,0.747297883033752,19.0,0.515827417373657,2.0520396232605,193.842895507812,0.0516138821840286
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-0.208966851234436,1.27839088439941,479.930114746094,4.70629978179932,47.9651374816895,26.3548622131348,5.88100004196167,2.44940090179443,0.334427773952484,43.798900604248,0.0302436668425798,2.0,0.665572226047516,19.0,0.318193554878235,1.14759540557861,241.148818969727,0.0426082164049149
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,-0.173554450273514,0.594517946243286,670.901916503906,-0.44980001449585,51.3750686645508,27.8389339447021,6.15700006484985,3.16988563537598,0.0632418766617775,18.8661003112793,0.589169204235077,0.0,0.936758100986481,14.0,-0.049028966575861,1.16737222671509,45.2935447692871,0.0408786348998547
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.472458392381668,1.00851500034332,672.581909179688,-0.562900006771088,57.3654823303223,30.506519317627,5.03000020980835,6.06947040557861,0.172549799084663,37.0811996459961,0.0863646641373634,0.0,0.827450215816498,28.0,0.274480551481247,1.82808935642242,140.254806518555,0.0450400933623314
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-0.112992741167545,1.72501111030579,516.024353027344,2.65429997444153,39.1591377258301,25.7048625946045,3.46000003814697,2.60145163536072,0.131393551826477,53.5253982543945,1.38432323932648,0.0,0.868606448173523,13.0,0.526793599128723,0.707172036170959,78.0586853027344,0.0294894073158503
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.0335905402898788,0.739745199680328,388.616424560547,0.532599985599518,29.5943088531494,22.6656913757324,0.953999996185303,7.17069053649902,0.236625880002975,53.7678985595703,1.5410578250885,1.0,0.763374149799347,9.0,0.0755857601761818,1.00961458683014,120.46085357666,0.0374115481972694
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.098790593445301,21.6349868774414,640.005859375,5.35629987716675,42.2467918395996,5.71320676803589,5.97900009155273,5.79819583892822,0.0196070689707994,88.0130996704102,0.0,0.0,0.980392932891846,0.0,-0.113140396773815,0.243228659033775,12.7996015548706,0.0200243052095175
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,-0.00877479277551174,1.27638912200928,361.593475341797,1.24580001831055,28.0411376953125,14.7588634490967,2.41599988937378,1.28590226173401,0.0148448869585991,16.1935997009277,1.3764556646347,0.0,0.98515510559082,12.0,0.0966354459524155,0.504884660243988,5.44869995117188,0.038113959133625
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,-0.00586217548698187,0.527670443058014,363.639373779297,0.207000002264977,29.1519298553467,13.630069732666,2.36800003051758,9.02290630340576,0.212534800171852,29.4244003295898,2.24481654167175,1.0,0.787465214729309,11.0,-0.0664068609476089,0.695721387863159,98.1453170776367,0.0407958924770355
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,-0.0147868348285556,0.427669137716293,259.497253417969,-0.460299998521805,22.4095516204834,8.97244930267334,1.85399997234344,14.2684440612793,0.242726609110832,2.56459999084473,8.78074836730957,1.0,0.757273375988007,11.0,-0.0577422901988029,0.564301192760468,83.1758880615234,0.0590065494179726
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.261423617601395,1.78576791286469,489.373962402344,-0.428999990224838,51.2346534729004,41.123348236084,1.04700005054474,1.27572560310364,0.25321963429451,70.1602020263672,0.553618013858795,1.0,0.746780335903168,18.0,0.681259274482727,1.98074460029602,165.937805175781,0.0423973351716995
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,-0.0403131432831287,0.257719904184341,311.455078125,-0.801699995994568,20.2231369018555,11.0948629379272,1.32200002670288,9.4161205291748,0.121246881783009,11.5378999710083,3.55645203590393,0.0,0.878753125667572,8.0,0.0042715473100543,0.586163759231567,42.9733390808105,0.0499685890972614
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.00619213096797466,1.39080572128296,521.722351074219,0.20160000026226,44.1222724914551,22.3177261352539,5.8439998626709,0.359733730554581,0.0046636899933219,30.2336006164551,0.0,0.0,0.995336294174194,10.0,-0.0639302134513855,0.835234224796295,2.44455170631409,0.0400941856205463
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.259362131357193,7.03544282913208,,-2.47729992866516,153.224227905273,110.647766113281,1.62100005149841,,,239.149795532227,,5.0,,6.0,-0.511655390262604,,,
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.212132036685944,248.227996826172,0.351799994707108,14.3807582855225,10.8192415237427,0.122000001370907,4.94070672988892,0.124089352786541,26.6289005279541,1.42558443546295,0.0,0.875910639762878,3.0,0.0383092723786831,0.429638475179672,35.166202545166,0.0448986813426018
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.255493015050888,0.399675220251083,338.673004150391,0.57150000333786,28.0787239074707,16.58127784729,2.30100011825562,6.85246706008911,0.198564171791077,15.5243997573853,1.15401232242584,1.0,0.801435828208923,8.0,0.376870959997177,1.06425404548645,83.9098052978516,0.0545856356620789
+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,0.0340955592691898,3.2610764503479,587.241455078125,2.43160009384155,42.3431358337402,11.9388628005981,6.1100001335144,4.49629878997803,0.0977958664298058,37.0377998352051,5.72110557556152,1.0,0.902204155921936,6.0,-0.0886950492858887,0.449751228094101,63.6549835205078,0.0361912623047829
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0778457894921303,9.88798713684082,454.887329101562,2.33809995651245,40.3363456726074,13.1816558837891,3.00500011444092,9.57530784606934,0.0673797652125359,76.1249008178711,0.0,0.0,0.932620227336884,2.0,-0.100369319319725,0.398283362388611,32.8646087646484,0.0166416149586439
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,-0.0056712687946856,0.102062076330185,593.915588378906,-4.76900005340576,66.7185134887695,45.4814872741699,4.17799997329712,0.0,0.105882756412029,79.4873962402344,1.78024172782898,0.0,0.89411723613739,4.0,0.112157717347145,2.18211698532104,70.332405090332,0.0479234531521797
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,-0.143466517329216,6.30499792098999,1226.6708984375,-2.57340002059937,129.580307006836,94.9256973266602,5.63000011444092,1.75351440906525,0.0748691335320473,182.957992553711,0.128888487815857,0.0,0.925130844116211,3.0,-0.119252011179924,3.11180782318115,99.272216796875,0.0271027460694313
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.0123607590794563,0.930532336235046,625.12158203125,-0.310799986124039,38.1646537780762,28.1753463745117,2.97699999809265,6.56317186355591,0.0457114912569523,53.1730003356934,1.68057203292847,0.0,0.954288482666016,3.0,0.13592617213726,0.680523753166199,29.9440250396729,0.0200031623244286
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0136800352483988,1.69994032382965,416.615478515625,0.892799973487854,35.3391036987305,19.2588977813721,2.45700001716614,2.25738501548767,0.0819512009620667,37.7252998352051,0.116708472371101,0.0,0.918048799037933,6.0,-0.0724493190646172,0.717810928821564,37.1898956298828,0.0287672020494938
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,-0.295006543397903,1.36898148059845,952.085205078125,-1.78279995918274,70.7861328125,47.289867401123,9.04199981689453,0.744432389736176,0.0456602014601231,77.5813980102539,0.401362270116806,0.0,0.954339802265167,12.0,0.176267266273499,1.365846991539,45.5523338317871,0.0223521403968334
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.377645134925842,4.90544033050537,528.244812011719,0.810400009155273,41.0995178222656,27.1864833831787,2.93300008773804,2.56341123580933,0.21187050640583,53.4532012939453,0.945385873317719,0.0,0.788129508495331,11.0,0.414814949035645,1.14670300483704,142.006484985352,0.0437002032995224
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.0419205911457539,1.15082085132599,660.353759765625,-0.654900014400482,46.3866539001465,27.635347366333,4.04899978637695,5.15324544906616,0.0905373021960258,56.5177993774414,0.0,1.0,0.909462690353394,9.0,0.083060272037983,0.953879833221436,65.7384262084961,0.0283243097364902
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.488565593957901,1.9523332118988,531.008361816406,0.966899991035461,40.8734817504883,35.2285194396973,3.13499999046326,2.12569069862366,0.161668702960014,50.8129005432129,5.18723297119141,0.0,0.838331282138824,12.0,0.544182002544403,1.48345327377319,102.402755737305,0.0498793385922909
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,-0.365915447473526,1.99712836742401,897.373596191406,1.47019994258881,68.8864440917969,34.1895523071289,8.22000026702881,1.09712874889374,0.086342953145504,50.3730010986328,0.0291801709681749,0.0,0.913657069206238,13.0,-0.0882050916552544,1.12308585643768,84.8041305541992,0.0249546393752098
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,-0.0714268684387207,0.613013684749603,282.805816650391,0.790600001811981,26.4271373748779,13.1328630447388,1.94200003147125,3.21573662757874,0.2661252617836,24.5181007385254,1.29085695743561,1.0,0.7338747382164,7.0,-0.161447212100029,0.543058514595032,102.553977966309,0.0279010180383921
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.253933906555176,329.796234130859,0.30689999461174,20.7479305267334,10.9320697784424,4.9539999961853,4.71219968795776,0.0,10.3505001068115,2.75489544868469,,1.0,6.0,0.0,0.320830166339874,0.0,0.0321821495890617
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-0.0420219637453556,2.38675689697266,449.320861816406,3.67490005493164,24.1639995574951,3.35599994659424,3.16300010681152,5.79693746566772,0.0,30.9638004302979,1.10134840011597,0.0,1.0,9.0,-0.124800957739353,0.13264673948288,0.0,0.0170113425701857
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.102578319609165,1.28525996208191,583.861694335938,2.09060001373291,52.0762405395508,29.7637615203857,6.64300012588501,2.93238830566406,0.0405113250017166,45.3070983886719,1.416339635849,0.0,0.959488689899445,17.0,0.163093075156212,1.01296949386597,24.6516857147217,0.0326253809034824
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0629301443696022,1.48396611213684,718.112060546875,1.16670000553131,69.418586730957,41.9154167175293,6.91499996185303,1.2144250869751,0.0831355378031731,55.6208000183105,0.275939792394638,0.0,0.916864454746246,9.0,-0.0258137732744217,1.66200017929077,65.1139068603516,0.0335693918168545
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,-0.164108142256737,1.71170926094055,781.34619140625,0.804899990558624,64.3554458618164,29.9205532073975,7.78200006484985,2.12031626701355,0.128647103905678,40.937198638916,0.22506745159626,0.0,0.871352910995483,13.0,-0.0341635495424271,0.911931037902832,115.358459472656,0.0235378947108984
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,-0.0217543486505747,1.63616645336151,786.158813476562,-0.686900019645691,64.6894836425781,25.6525192260742,8.08500003814697,2.20468425750732,0.0955839529633522,24.1284008026123,0.721335530281067,2.0,0.904416024684906,35.0,-0.138969093561172,1.2787903547287,83.0858383178711,0.034732460975647
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0585331656038761,1.69188582897186,601.119567871094,0.558799982070923,54.0226516723633,26.0173473358154,5.86899995803833,3.12474012374878,0.116527490317822,31.7756996154785,0.224509075284004,0.0,0.883472502231598,6.0,0.00595296267420053,1.06067645549774,79.2859420776367,0.0408976078033447
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.302039384841919,0.36317178606987,449.578155517578,0.847299993038177,29.3351020812988,20.344898223877,1.65799999237061,2.05984783172607,0.082689568400383,48.8867988586426,0.0,0.0,0.917310416698456,7.0,0.368721663951874,1.00343430042267,40.5265464782715,0.0373791642487049
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,-0.0579640492796898,0.649613857269287,265.190093994141,0.892899990081787,24.8467578887939,10.2732419967651,1.92599999904633,4.11621952056885,0.339682012796402,24.6315994262695,3.33033657073975,1.0,0.66031801700592,7.0,-0.206773117184639,0.428827404975891,136.419570922852,0.0387856289744377
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,-0.00555658666417003,0.750617384910583,725.329467773438,-0.998000025749207,54.6950302124023,31.6229686737061,7.4689998626709,1.07721662521362,0.0299232732504606,56.2729988098145,0.0328747741878033,0.0,0.970076739788055,17.0,-0.0269144847989082,0.942138373851776,22.3737277984619,0.0197888780385256
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.00548312906175852,2.71184825897217,920.272216796875,7.00880002975464,84.169303894043,48.7886924743652,9.92399978637695,2.50860381126404,0.0366083681583405,151.312805175781,1.08772349357605,0.0,0.963391661643982,21.0,0.116259053349495,1.62219631671906,34.9698524475098,0.0335978604853153
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,-0.000897769932635128,1.60304808616638,331.655120849609,1.84019994735718,29.2503089904785,14.6316909790039,3.93499994277954,14.9713554382324,0.127109050750732,27.306999206543,3.67568922042847,1.0,0.872890949249268,7.0,-0.0606767237186432,0.516804814338684,48.2951164245605,0.0291951075196266
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.329111248254776,1.23545789718628,443.873229980469,1.41989994049072,37.3662757873535,29.151725769043,1.23099994659424,1.11392509937286,0.11065150052309,45.7122001647949,0.493695437908173,0.0,0.88934850692749,11.0,0.559506118297577,1.16157245635986,55.2260894775391,0.0336118154227734
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0392120629549026,1.64162218570709,346.449951171875,1.60210001468658,23.4679298400879,18.3120708465576,0.778999984264374,3.0277259349823,0.0208922326564789,45.986198425293,0.497277528047562,0.0,0.979107797145844,3.0,0.204911604523659,0.435554623603821,7.39256000518799,0.0305160600692034
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,-0.175849586725235,1.03859579563141,577.630676269531,0.591899991035461,52.3634796142578,28.3505191802979,4.4980001449585,0.959405541419983,0.156343519687653,34.3574981689453,0.18643781542778,0.0,0.843656480312347,18.0,-0.146059170365334,1.1940211057663,107.044540405273,0.0319631509482861
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,4.48108768463135,903.83740234375,4.16340017318726,27.6407585144043,9.07924175262451,3.83400011062622,7.71295881271362,0.0,54.0810012817383,10.4011516571045,0.0,1.0,0.0,-0.149364098906517,0.630548477172852,0.0,0.0638144165277481
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-2.89724666799884e-05,0.582054376602173,435.9677734375,0.744300007820129,29.3011379241943,10.2588634490967,6.33300018310547,14.2974767684937,0.0,5.61560010910034,0.541153848171234,0.0,1.0,12.0,-0.00664200959727168,0.309217184782028,0.0,0.0304539054632187
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,-0.25499764084816,0.530334234237671,325.895233154297,-1.69710004329681,29.6115169525146,15.9924840927124,1.10399997234344,7.15331315994263,0.377588272094727,27.507999420166,0.71937882900238,3.0,0.622411727905273,12.0,-0.0206362418830395,1.06715369224548,197.705490112305,0.0474766492843628
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.273106426000595,4.84628915786743,466.980865478516,2.28909993171692,36.96630859375,30.8576908111572,1.46399998664856,3.34770512580872,0.145016893744469,70.3099975585938,1.04364454746246,0.0,0.85498309135437,4.0,0.404795527458191,1.23550248146057,79.2063751220703,0.0376464314758778
\ No newline at end of file