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

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InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,2.36602544784546,383.960540771484,4.19337558746338,10.5413064956665,2.0,0.394337564706802,298.736053466797,5.12638854980469,2.19337558746338,101.58854675293,0.0,3.37638831138611,1.11602544784546,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,5.53642177581787,1.15130972862244,0.0,2.57668209075928,0.0,0.674115240573883,1.0,0.924515426158905,0.5,0.0,0.282251864671707,0.132423058152199,0.0,0.0,0.0,2.48267984390259,0.295835375785828,0.666666686534882,1.08977091312408,4.32192802429199,0.106775015592575,2.82842707633972,0.267012894153595,0.0,0.0,0.0,1.0,0.0,48.0,0.0,0.504469215869904,0.0,4.0,-0.111231498420238,20.2299995422363,0.0,5.4254264831543,-0.275249153375626,0.0,4.39711427688599,0.0,0.0797630771994591,2.0,0.0,0.0,0.0,3.31976413726807,0.0,0.0544829741120338,1.0,108.0,0.0,0.0,0.0,0.0,0.0,55.0,0.0,0.0,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0,0.0,1.99111115932465,199.050003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.538465738296509,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,15.0,16.7826461791992,0.0,0.0,11.6592321395874,1.41421353816986,0.0,254.938232421875,0.0,22.4910755157471,3.0,276.4599609375,0.0,8.57735061645508,27.04514503479,0.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.44887828826904,1959.61437988281,7.03171062469482,27.3246440887451,7.0,0.577350258827209,1870.52038574219,8.38072967529297,0.843189537525177,1646.66882324219,0.0,4.80670404434204,0.235702261328697,,0.0,0.0,3.95738744735718,0.0,0.0,3.03390645980835,11.6019144058228,2.54504346847534,1.39334714412689,5.8783073425293,0.0,3.04190325737,0.5,2.86690592765808,5.04674816131592,0.768928706645966,4.01235008239746,0.5,3.97268962860107,0.0,0.0,6.70864915847778,0.465287566184998,9.26410293579102,2.8702826499939,5.0,0.144337564706802,5.76183605194092,1.92223536968231,1.46375644207001,4.0,0.662971496582031,0.25,0.305070132017136,84.0,0.0,0.0542099289596081,0.0,0.0,-0.022729180753231,20.2299995422363,0.0,4.23766851425171,0.00218277052044868,0.0,6.63111352920532,0.0,-0.00586500903591514,2.0,0.0,,3.0,9.6698064804077,0.0,0.00385320861823857,0.0,392.0,0.0,0.0,,0.0,0.0,154.0,2.0,0.5,0.333333343267441,0.0,0.0,0.0555555559694767,14.0625,5.11154460906982,0.0,0.16666667163372,4.34911251068115,1.41421353816986,2.0,0.0,3.25,1360.01000976562,0.0,0.0,0.0,,0.020833333954215,0.050983615219593,0.824921488761902,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,1.0,0.0,25.0,16.7744693756104,0.0,3.53277564048767,16.3320922851562,3.88393425941467,0.0,1162.05151367188,0.0,26.6641845703125,7.0,1343.06982421875,0.0,12.723614692688,26.3283672332764,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.471404522657394,393.240386962891,3.80453038215637,2.66418385505676,0.0,0.0,277.594329833984,3.23902487754822,0.16666667163372,60.4979057312012,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.20382833480835,0.206806227564812,0.333333343267441,2.27456378936768,0.0,0.16243277490139,0.333333343267441,0.129099443554878,0.0,0.0833333358168602,0.137870818376541,0.0,0.0,0.0,0.0,1.48871433734894,0.0166666675359011,0.0,0.881731867790222,4.0,0.0,0.0,0.464163094758987,0.259390205144882,2.0,0.0496903993189335,0.0,0.00555555569007993,36.0,,0.121545106172562,,,-0.0249763056635857,40.4599990844727,,1.13807117938995,-0.0598856881260872,0.0,1.04044008255005,0.0,0.0249763056635857,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000886865018401295,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,140.020004272461,0.0,,,,0.0277777779847383,0.0248451996594667,0.462202519178391,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,9.54893779754639,0.0,1.0,8.66418361663818,0.0,0.0,310.432037353516,,11.3283681869507,0.0,331.359985351562,,5.98312759399414,10.1028366088867,0.0
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.915848970413208,1002.55749511719,5.1258978843689,35.3612976074219,0.0,0.0,902.379516601562,4.70683860778809,0.268245965242386,525.154418945312,0.0,3.40286374092102,0.0,,0.0,0.0,3.02167391777039,0.0,0.0,1.35738360881805,6.94705104827881,0.84531706571579,0.740749597549438,3.60151720046997,0.0,1.25614786148071,0.666666686534882,0.445728540420532,0.0,0.235702261328697,1.02566778659821,0.0,0.0,1.0,0.0,2.75966572761536,0.095807135105133,0.0,1.8295065164566,4.45943164825439,0.0,0.0,1.30049479007721,0.474984616041183,3.0,0.240596994757652,0.0,0.0500636547803879,52.0,1.0,0.155389010906219,0.0,,-0.0541837848722935,44.0800018310547,,1.86414384841919,0.0290083233267069,0.0,3.48024153709412,0.0,-0.127295270562172,0.0,0.0,,1.0,3.38205671310425,0.0,0.0755996406078339,0.0,144.0,0.0,0.0,,0.0,0.0,83.0,0.0,2.38110160827637,0.400000005960464,0.0,0.0,0.0680413842201233,9.09090900421143,5.3686580657959,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,1.9753086566925,146.039993286133,0.0,0.0,,,0.0240562614053488,0.0665826052427292,0.827045500278473,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,15.0,27.559965133667,0.0,4.24264049530029,15.4017524719238,0.0,1.0,686.434875488281,0.0,23.8586921691895,0.0,769.510070800781,0.0,8.43072128295898,27.7069778442383,0.0
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%2C9H2,1.73396909236908,2842.82934570312,12.0585508346558,48.4113464355469,0.0,0.0,3028.8447265625,11.124400138855,0.642802536487579,2482.31469726562,0.0,9.99233055114746,0.0,0.0,0.0,0.0,8.62665748596191,1.0,0.0,7.00285577774048,13.16273021698,1.75835132598877,5.02311611175537,8.03370666503906,0.16666667163372,2.39826345443726,1.0,0.76551628112793,0.0,3.21812272071838,3.01021718978882,0.0,0.0,2.0,0.0,6.25621032714844,0.174305200576782,0.0,4.77203464508057,5.64385604858398,0.0,0.0,3.41888070106506,2.45335483551025,4.0,1.43301689624786,0.0,0.872915267944336,138.0,0.0,0.666153132915497,0.0,0.0,-0.294239223003387,93.0599975585938,2.0,4.78044605255127,0.161400079727173,0.0,8.13694477081299,0.0,-0.280518293380737,0.0,0.0,0.0,2.0,12.0677890777588,0.0,0.245600312948227,2.0,1424.0,0.0,0.0,0.0,0.0,0.0,512.0,0.0,7.91660976409912,0.5,0.0,0.0,0.25738850235939,18.3673477172852,21.7918262481689,0.0,0.587969958782196,7.55264711380005,0.0,8.0,0.0,3.45303201675415,1336.06005859375,0.0,0.0,2.0,0.0,0.089576244354248,0.147198855876923,0.94617259502411,4.0,1.14471423625946,0.0,1.94196712970734,0.0,0.0,10.0,3.0,2.0,0.0,46.0,29.6468143463135,0.0,15.5104522705078,30.6567363739014,0.0,2.0,1623.82202148438,0.0,46.5340423583984,0.0,1957.96643066406,0.0,17.5516777038574,53.306022644043,0.0
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InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.538451671600342,1113.91076660156,6.37700986862183,13.9962759017944,0.0,0.0,1015.08331298828,5.32368564605713,0.164266422390938,706.953125,0.0,4.43315410614014,0.0,,0.0,0.0,3.60758376121521,0.0,0.0,2.79330086708069,7.14336585998535,0.491756230592728,1.37313032150269,4.21164083480835,0.0,0.650328814983368,0.75,0.220051839947701,0.0,0.885919213294983,0.685604989528656,0.0,0.0,0.0,0.0,2.88317441940308,0.0426901616156101,0.0,1.9888436794281,4.70043992996216,0.0,0.0,1.3354606628418,0.861140131950378,3.0,0.345625728368759,0.0,0.18893301486969,64.0,,0.0548681356012821,,,-0.0177934914827347,20.2299995422363,,1.44017744064331,-0.00858548190444708,0.0,2.34362530708313,0.0,-0.00100874260533601,0.0,0.0,,2.0,3.05891346931458,0.0,-4.63296273665037e-05,0.0,240.0,0.0,,,0.0,,151.0,0.0,12.4071960449219,0.428571432828903,,0.0,0.185395404696465,9.55102062225342,11.3998241424561,0.0,0.190371423959732,4.48148155212402,0.0,9.0,,2.26843094825745,420.010009765625,0.0,,,,0.0598527938127518,0.0423489958047867,0.726621627807617,0.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,17.0,13.7744693756104,0.0,2.38110160827637,14.3320922851562,0.0,0.0,761.106994628906,0.0,18.6641845703125,0.0,861.534057617188,,9.09601211547852,17.9962768554688,0.0
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%2C1-5H3,0.696923434734344,956.205322265625,8.67176342010498,27.649845123291,5.0,0.0,994.242980957031,6.46332740783691,0.0,1034.62365722656,0.0,4.25909805297852,0.0,0.0,0.0,0.0,3.62736916542053,6.0,0.0,2.1256582736969,12.4775476455688,0.511507034301758,1.47831320762634,6.82210254669189,1.44224953651428,0.735803067684174,1.0,0.359689563512802,1.35865521430969,0.464615613222122,0.707739114761353,0.0,6.7946605682373,0.0,0.0,3.90169477462769,0.0,2.3751335144043,2.33172631263733,5.16992521286011,0.0,0.0,1.63411009311676,0.88487446308136,0.0,0.591871440410614,0.0,0.156339138746262,72.0,0.0,0.763079643249512,0.0,0.0,-0.528468549251556,40.1599998474121,0.0,1.14638590812683,0.049226138740778,0.0,2.08480620384216,0.0,0.381618171930313,0.0,0.0,0.0,0.0,2.17900776863098,0.0,-0.370739459991455,0.0,707.0,0.0,0.0,0.0,0.0,0.0,263.0,0.0,3.32123494148254,0.5,0.0,0.0,0.0,18.0,4.36449432373047,0.0,0.0,12.055401802063,0.0,0.0,0.0,9.60000038146973,1810.05004882812,0.0,1.0,4.0,0.0,0.0,0.0,0.952231466770172,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,21.4578647613525,0.0,0.25,20.1552925109863,0.0,0.0,808.315673828125,0.0,23.5380439758301,12.0,833.894470214844,0.0,13.8031187057495,23.5422325134277,0.0
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.70412415266037,778.275756835938,5.23638200759888,8.66418361663818,2.0,0.0,660.813903808594,4.43307065963745,0.16666667163372,365.826873779297,0.0,3.41157078742981,0.0,,0.0,0.0,2.26314687728882,0.0,0.0,1.55943465232849,6.87234973907471,0.787289381027222,1.06115663051605,3.78912019729614,0.0,0.635294377803802,0.75,0.481125235557556,0.5,0.582466721534729,0.533577799797058,0.0,2.58640933036804,0.0,0.0,2.93921828269958,0.096225045621395,2.78495335578918,1.73921644687653,4.45943164825439,0.0,0.0,0.959478914737701,0.565067112445831,2.0,0.331733167171478,0.0,0.122605517506599,50.0,0.0,0.13846130669117,,,-0.0564054474234581,17.0699996948242,,1.53323936462402,-0.0115168718621135,0.0,1.58155786991119,0.0,-0.00465531554073095,0.0,0.0,,2.0,1.48758697509766,0.0,-0.00187033414840698,1.0,162.0,0.0,0.0,,1.0,0.0,113.0,0.0,4.88359355926514,0.428571432828903,0.0,0.0,0.0833333358168602,9.09090900421143,8.04132747650146,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.5,419.010009765625,0.0,0.0,,,0.0277777779847383,0.0320750139653683,0.81294333934784,1.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,13.0,11.7744693756104,0.0,1.31037068367004,11.3320922851562,0.0,1.0,576.357177734375,0.0,14.3320922851562,2.0,627.252624511719,0.0,8.26758480072021,13.6641836166382,0.0
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.471404522657394,361.222198486328,3.71874403953552,4.66418409347534,3.0,0.0,289.51123046875,2.77106428146362,0.16666667163372,115.820037841797,0.0,2.25930571556091,0.0,0.0,0.0,0.0,0.804737865924835,1.0,0.0,0.16666667163372,5.84740591049194,1.01458752155304,0.0,3.17242455482483,0.0,0.697546303272247,0.666666686534882,0.428152352571487,0.908560276031494,0.0,0.302749425172806,0.0,2.62074136734009,0.0,0.0,2.3807315826416,0.136082768440247,3.53277564048767,1.75616919994354,4.0,0.0,0.0,0.505908012390137,0.0555555559694767,0.0,0.0,0.0,0.0,30.0,0.0,0.130903840065002,0.0,0.0,-0.0452871806919575,17.0699996948242,1.0,1.27614235877991,-0.0154798505827785,0.0,1.13807117938995,0.0,-0.00441589532420039,0.0,0.0,0.0,0.0,0.666666686534882,0.0,-0.000265082897385582,2.0,68.0,0.0,0.0,0.0,1.0,0.0,52.0,0.0,0.333333343267441,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,2.8125,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.659735381603241,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,8.0,8.77446937561035,0.0,1.0,7.33209180831909,0.0,1.0,337.836486816406,0.0,8.33209228515625,3.0,335.172180175781,0.0,6.56891393661499,8.66418361663818,0.0
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%29,0.741581618785858,1213.06457519531,9.23638248443604,21.9928302764893,2.0,0.0,1165.58325195312,7.34416103363037,0.0833333358168602,1035.12072753906,0.0,5.01911878585815,0.0,,0.0,0.0,3.94392991065979,7.0,0.0,3.0041675567627,12.0618238449097,0.319223135709763,1.78693354129791,7.1980767250061,0.0,0.432943671941757,0.857142865657806,0.22347529232502,0.0769230797886848,1.151740193367,0.463865697383881,0.0,3.61924481391907,1.0,0.0,4.74297046661377,0.0152145158499479,1.23798990249634,2.90296697616577,5.24792766571045,0.0,0.0,1.91042149066925,1.21117663383484,2.0,0.646665751934052,0.0,0.370756596326828,82.0,0.0,0.278708189725876,,,-0.146171599626541,41.8199996948242,,1.15688526630402,-0.0354526564478874,0.0,1.85069835186005,0.0,0.0979612991213799,0.0,0.0,,0.0,2.47696924209595,0.0,-0.0950894504785538,0.0,894.0,0.0,1.0,,0.0,0.0,386.0,0.0,14.6996955871582,0.461538463830948,,0.0,0.0833333358168602,17.0526313781738,7.8262038230896,0.0,0.117851130664349,10.7479343414307,0.0,4.0,,8.0,1594.03002929688,0.0,,,,0.0277777779847383,0.0237628296017647,0.752377510070801,0.0,0.0,,0.200000002980232,0.0,0.0,6.0,6.0,,0.0,21.0,20.9089260101318,0.0,1.65096366405487,20.3286457061768,0.0,1.0,984.041931152344,0.0,24.3803901672363,3.0,1040.23107910156,0.0,13.9244394302368,23.214204788208,0.0
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,135.48616027832,2.41421365737915,6.65267562866211,1.0,0.0,82.0307235717773,1.35355341434479,0.0,32.4839515686035,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,5.08528137207031,0.0,0.0,3.09583687782288,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.83553385734558,0.0,0.0,1.04791843891144,3.32192802429199,0.0,0.0,0.694365084171295,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0292395427823067,0.0,0.0,-0.0119648426771164,0.0,0.0,0.0,-0.00245911232195795,0.0,0.0,0.0,-0.000189699014299549,0.0,0.0,1.0,0.0,0.0,0.0,-6.11731093158596e-06,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,149.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.818113803863525,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,48.2580909729004,0.0,0.0,9.6526756286621,0.0,0.0,225.033569335938,0.0,8.65267562866211,2.0,189.21467590332,0.0,4.12132024765015,7.65267562866211,0.0
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InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.810617208480835,664.541748046875,5.19837713241577,10.494553565979,1.0,0.0,555.12841796875,4.65136957168579,0.117851130664349,362.627777099609,0.0,3.06327271461487,0.0,,0.0,0.0,2.34871697425842,0.0,0.0,1.79927670955658,6.15104198455811,0.28908109664917,0.694305300712585,3.22177743911743,0.0,0.329144209623337,1.0,0.229099437594414,0.0,0.34104311466217,0.328480511903763,0.0,0.80820620059967,1.0,0.0,2.1477313041687,0.0166666675359011,1.31037068367004,1.16398668289185,4.45943164825439,0.0,0.0,0.733024716377258,0.436364114284515,2.0,0.130977600812912,0.0,0.0515258498489857,50.0,,0.193338453769684,,,-0.0884026512503624,52.8199996948242,,1.23429620265961,-0.0306450296193361,0.0,1.66298806667328,0.0,0.0540235042572021,0.0,0.0,,0.0,2.23812651634216,0.0,-0.0462022200226784,0.0,158.0,0.0,,,0.0,,101.0,0.0,3.96540641784668,0.5,,0.0,0.0833333358168602,9.09090900421143,5.02304172515869,0.0,0.142258897423744,4.13265323638916,0.0,4.0,,2.84444451332092,290.029998779297,0.0,,,,0.0277777779847383,0.0248451996594667,0.89695554971695,0.0,0.200000002980232,,0.0,0.0,0.0,6.0,0.0,,0.0,12.0,12.9089260101318,0.0,1.65096366405487,11.9965543746948,0.0,1.0,499.414001464844,0.0,16.0482978820801,1.0,540.00927734375,,8.26758480072021,13.8821125030518,0.0
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.40824830532074,160.587356567383,2.77005553245544,2.66418385505676,2.0,0.0,80.716552734375,2.18252205848694,0.0,38.0709648132324,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.577350258827209,1.0,0.0,0.0,4.27005577087402,0.235702261328697,0.0,2.20689940452576,0.0,0.096225045621395,1.0,0.40824830532074,0.5,0.0,0.0,0.0,1.63299322128296,0.0,0.0,1.79621577262878,0.0,2.0,0.56762957572937,3.58496260643005,0.0,0.0,0.19245009124279,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.132057368755341,0.0,0.0,-0.0442985966801643,17.0699996948242,1.0,0.288675129413605,-0.0193438325077295,0.0,0.288675129413605,0.0,-0.00210653175599873,0.0,0.0,0.0,0.0,0.0,0.0,-0.000279725209111348,1.0,32.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,1.0,0.5,0.0,0.0,0.0,6.0,1.41421353816986,0.0,0.0,3.20000004768372,0.0,0.0,0.0,5.33333349227905,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.706087470054626,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,1.0,191.229797363281,0.0,5.33209180831909,2.0,175.201019287109,0.0,4.99156379699707,3.33209204673767,0.0
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-,0.939826428890228,1784.51037597656,10.3264999389648,23.1587371826172,0.0,0.0,1595.63342285156,8.78997230529785,0.201184466481209,1232.630859375,0.0,7.37469148635864,0.0,,0.0,0.0,5.90017509460449,6.0,0.0,4.36853170394897,11.9560508728027,0.795466125011444,2.67214632034302,7.36116933822632,0.5,1.01061379909515,0.857142865657806,0.378584206104279,0.0,1.91190683841705,0.995388627052307,0.0,0.0,1.0,0.0,5.21687841415405,0.0402412042021751,0.0,3.70294976234436,5.39231729507446,0.0,0.0,2.54104065895081,1.67231631278992,3.0,0.74518209695816,0.0,0.430970817804337,106.0,0.0,0.496383905410767,0.0,,-0.367459028959274,38.7700004577637,,2.34792923927307,0.152542471885681,0.0,3.40674638748169,0.0,-0.0262532401829958,0.0,0.0,,1.0,3.89488863945007,0.0,-0.00626372825354338,0.0,1131.0,0.117851130664349,0.0,,4.0,0.0,479.0,0.0,18.127649307251,0.461538463830948,0.0,0.0,0.336770117282867,15.8790168762207,13.060170173645,0.0,0.369226783514023,8.0222225189209,0.0,3.0,,4.48753452301025,1344.0400390625,0.0294627826660872,1.0,,,0.137133896350861,0.101206243038177,0.93906682729721,0.0,0.0,,0.210818514227867,0.0,0.0,9.0,3.0,,0.0,27.0,23.6833953857422,0.0,1.74020218849182,25.1590156555176,0.0,1.0,1235.34497070312,0.0,33.4869499206543,2.0,1390.98779296875,0.0,14.4933528900146,29.6570148468018,0.0
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InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.288675129413605,306.55859375,2.80806040763855,8.86197566986084,0.0,0.0,180.809051513672,1.92166829109192,0.0,33.2800483703613,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,6.36669921875,1.36700749397278,0.0,3.65534782409668,0.0,0.497954994440079,1.0,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.87660050392151,0.0,0.0,2.62928676605225,3.58496260643005,0.0,0.0,0.253546267747879,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.159825444221497,0.0,0.0,-0.0318429954349995,20.2299995422363,0.0,0.577350258827209,-0.0662257596850395,0.0,0.288675129413605,0.0,-0.0101871890947223,0.0,0.0,2.0,0.0,0.0,0.0,0.0283432155847549,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,91.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.521568953990936,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,4.0,93.2906494140625,0.0,0.0,16.6374435424805,0.0,0.0,364.503234863281,0.0,22.2901191711426,2.0,339.024841308594,0.0,4.99156379699707,61.1048355102539,0.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.65470051765442,628.735656738281,2.94337558746338,0.0,0.0,0.288675129413605,319.885223388672,3.52072596549988,0.866025388240814,0.0,0.0,1.73205077648163,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.74681758880615,3.78763914108276,0.0,3.29882264137268,0.0,0.954395353794098,0.5,2.21354651451111,0.0,0.0,0.0,0.420848786830902,0.0,0.0,0.0,4.30751323699951,1.43159306049347,0.0,2.22692251205444,3.80735492706299,0.541091322898865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.249357908964157,0.0,0.0,-0.0902454033493996,0.0,0.0,2.5980761051178,-0.121731474995613,0.0,0.577350258827209,0.0,0.0872979238629341,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,7.0,0.0,0.0,0.0,1.85185182094574,0.0,0.0,0.0,2.66666674613953,7.05000019073486,0.0,0.0,0.0,5.0,0.0,0.0,0.597106635570526,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,45.5637664794922,0.0,0.0,15.7586870193481,1.0,0.0,522.301208496094,0.0,49.6097030639648,2.0,541.497863769531,0.0,6.07735013961792,52.2765197753906,0.0
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.492799282073975,530.289916992188,4.3256983757019,4.33209180831909,1.0,0.0,405.135162353516,3.53414583206177,0.0,163.543014526367,0.0,2.7127788066864,0.0,,0.0,0.0,1.73736357688904,1.0,0.0,1.37377345561981,5.46372127532959,0.340000182390213,0.686886727809906,3.1056342124939,0.0,0.311286211013794,1.0,0.192386731505394,0.0,0.117851130664349,0.257157266139984,0.0,1.85053586959839,0.0,0.0,2.02000045776367,0.0,0.63245552778244,1.34458863735199,4.16992521286011,0.0,0.0,0.731650173664093,0.448296964168549,2.0,0.184874922037125,0.0,0.039283711463213,40.0,,0.056159932166338,,,-0.0182580482214689,20.2299995422363,,0.901047587394714,-0.0116461254656315,0.0,0.937443673610687,0.0,-0.000771599356085062,0.0,0.0,,1.0,1.06903564929962,0.0,0.00794073846191168,0.0,90.0,0.0,,,0.0,,77.0,0.0,4.88359355926514,0.5,,0.0,0.0833333358168602,7.11111116409302,6.59753942489624,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,289.010009765625,0.0,,,,0.0277777779847383,0.0320644564926624,0.820757329463959,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,9.0,9.77446937561035,0.0,0.333333343267441,9.33209228515625,0.0,0.0,420.4736328125,0.0,11.6641836166382,1.0,446.806182861328,,6.69023466110229,9.66418361663818,0.0
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.538451671600342,954.6337890625,5.37700986862183,9.99627590179443,0.0,0.0,833.53857421875,4.61657905578613,0.164266422390938,431.436798095703,0.0,3.93315386772156,0.0,0.0,0.0,0.0,3.25998306274414,0.0,0.0,2.51337766647339,5.98866558074951,0.491756230592728,1.37143313884735,3.54497408866882,0.0,0.650328814983368,0.666666686534882,0.220051839947701,0.0,0.810480415821075,0.681792080402374,0.0,0.0,0.0,0.0,2.49827432632446,0.0426901616156101,0.0,1.76662147045135,4.45943164825439,0.0,0.0,1.20831203460693,0.781921207904816,1.0,0.333568274974823,0.0,0.164222106337547,56.0,0.0,0.0548681356012821,0.0,0.0,-0.0177934989333153,20.2299995422363,0.0,1.44017744064331,-0.00858565140515566,0.0,2.34362530708313,0.0,-0.0010085750836879,0.0,0.0,0.0,2.0,3.03280854225159,0.0,-4.61583003925625e-05,0.0,140.0,0.0,0.0,0.0,0.0,0.0,99.0,0.0,8.73702907562256,0.400000005960464,0.0,0.0,0.151374712586403,7.63888883590698,10.127366065979,0.0,0.27130451798439,3.1640625,0.0,7.0,0.0,1.451247215271,290.010009765625,0.0,0.0,0.0,0.0,0.0518340393900871,0.068462461233139,0.852088451385498,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,0.0,15.0,11.7744693756104,0.0,2.38110160827637,12.3320922851562,0.0,0.0,626.8232421875,0.0,16.6641845703125,0.0,718.60205078125,0.0,7.68179845809937,15.9962759017944,2.0
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,77.774055480957,2.41421365737915,1.16618525981903,0.0,0.0,43.5082511901855,1.35355341434479,0.0,16.8470191955566,0.0,0.70710676908493,0.0,0.0,0.0,1.0,0.353553384542465,1.0,0.0,0.0,2.93877744674683,0.0,0.0,1.39365673065186,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.650913178920746,0.0,0.0,0.2356246560812,3.32192802429199,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.10608883947134,0.0,0.0,-0.0167555343359709,23.7900009155273,0.0,0.0,-0.0390853472054005,0.0,0.0,0.0,0.00180173292756081,0.0,0.0,0.0,0.0,0.0,0.0,0.000994729925878346,0.0,20.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,61.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.551418423652649,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,2.0,5.35998821258545,1.0,0.0,4.16618537902832,0.0,1.0,128.36474609375,0.0,3.16618514060974,0.0,108.484382629395,1.0,4.12132024765015,2.16618514060974,0.0
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,1.71448707580566,635.586669921875,5.53702354431152,14.8230810165405,0.0,0.288675129413605,537.312866210938,5.50382852554321,0.433012694120407,325.811096191406,0.0,3.58490467071533,0.144337564706802,,0.0,0.0,2.4483540058136,0.0,0.0,1.93622601032257,5.89050817489624,0.435035198926926,1.01307117938995,3.11192059516907,0.0,0.417628526687622,1.0,0.300806999206543,0.0,0.534517824649811,0.395844787359238,0.0134987309575081,0.0,0.0,0.0,2.1903669834137,0.0357142873108387,0.0,1.31899738311768,4.58496236801147,0.00449957698583603,0.0,0.765069484710693,0.461895495653152,2.0,0.16195285320282,0.0,0.0629374012351036,58.0,0.0,0.358319878578186,,,-0.201477602124214,23.7900009155273,,2.30946588516235,0.044655941426754,0.0,2.58978915214539,0.0,0.0289988331496716,1.0,0.0,,2.0,3.20201301574707,0.0,0.0113197425380349,0.0,193.0,0.0,,,0.0,0.0,112.0,0.0,4.94145393371582,0.5,,0.0,0.0833333358168602,10.0833330154419,6.26120090484619,0.0,0.100592233240604,3.80622839927673,1.74706780910492,4.0,,2.77777767181396,124.040000915527,0.0,,,,0.0277777779847383,0.0277777779847383,0.771942436695099,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,15.0,16.8661212921143,1.0,0.5,13.9115409851074,1.15470051765442,0.0,440.087921142578,0.0,23.4176731109619,1.0,492.637237548828,,9.19023418426514,18.8230819702148,0.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.20511829853058,780.119567871094,6.01974439620972,18.0132789611816,1.0,0.0,712.9287109375,5.70230436325073,0.398974478244781,442.694610595703,0.0,4.09772968292236,0.0,,0.0,0.0,2.92551803588867,0.0,0.0,2.08057975769043,6.75947093963623,0.642356038093567,1.45856332778931,3.41554427146912,0.0,0.643627762794495,1.0,0.357958495616913,0.0,0.481853455305099,0.635187149047852,0.0,1.14471423625946,0.0,0.0,2.48500919342041,0.0604486875236034,1.5,1.60023438930511,4.70043992996216,0.0,0.0,0.908044517040253,0.545857548713684,3.0,0.23871710896492,0.0,0.0595029816031456,62.0,0.0,0.115718580782413,,,0.00488941185176373,68.2799987792969,,2.49942326545715,-0.00726375402882695,0.0,3.04623436927795,0.0,-0.00685753207653761,0.0,0.0,,1.0,3.673011302948,0.0,-0.0708917006850243,0.0,240.0,0.0,,,0.0,,123.0,0.0,1.65096366405487,0.5,,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,205.059997558594,0.0,,,,0.0240562614053488,0.0455728359520435,0.547506332397461,0.0,1.44224953651428,,0.0,0.0,0.25,5.0,0.0,,0.0,18.0,16.8178520202637,0.0,1.65096366405487,15.5462341308594,0.0,0.0,520.869018554688,0.0,21.5420475006104,1.0,590.211669921875,,10.0080718994141,21.4876613616943,0.0
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InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.5,589.866333007812,4.30453062057495,5.0,2.0,0.0,456.686920166016,3.6421070098877,0.16666667163372,221.348648071289,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,5.96410179138184,0.636894524097443,0.451184451580048,3.35405921936035,0.0,0.51089733839035,0.666666686534882,0.38490018248558,0.5,0.235702261328697,0.42459636926651,0.0,2.68246150016785,0.0,0.0,2.56538414955139,0.096225045621395,2.82842707633972,1.46623921394348,4.16992521286011,0.0,0.0,0.837939083576202,0.478822350502014,1.0,0.165337100625038,0.0,0.0740740746259689,40.0,0.0,0.00105927919503301,,,-0.000127162595163099,0.0,,1.04044008255005,-0.000321628234814852,0.0,1.05473780632019,0.0,-7.63912903494202e-05,0.0,0.0,,1.0,1.04044008255005,0.0,-4.38154120274703e-06,1.0,88.0,0.0,,,0.0,0.0,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,4.74510288238525,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,369.0,0.0,,,,0.0320750139653683,0.0185185186564922,0.630860924720764,1.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,9.0,0.0,1.0,9.0,0.0,0.0,469.146789550781,0.0,11.0,2.0,497.826446533203,,6.69023466110229,9.0,0.0
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InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.40824830532074,254.70182800293,3.27005553245544,5.44227266311646,2.0,0.0,170.074371337891,2.53607535362244,0.0,115.966453552246,0.0,1.13502776622772,0.0,0.0,0.0,0.0,0.61237245798111,3.0,0.0,0.40824830532074,6.92717218399048,0.223606795072556,0.0,3.01243877410889,0.0,0.15811388194561,999.0009765625,0.31622776389122,0.5,0.0,0.179284289479256,0.0,2.0800838470459,0.0,0.0,2.22377610206604,0.0,0.0,1.00621938705444,4.0,0.0,0.0,0.495512068271637,0.358568578958511,0.0,0.0,0.0,0.0,24.0,0.0,0.140168607234955,0.0,0.0,-0.0810559466481209,3.24000000953674,0.0,0.288675129413605,0.0127998143434525,0.0,0.20412415266037,0.0,-0.0405138731002808,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0674254223704338,0.0,7000000000.0,0.0,0.0,0.0,0.0,0.0,-884901888.0,0.0,2.38110160827637,0.999000012874603,0.0,0.0,0.0,10.8888893127441,0.0,0.0,0.0,7.0,0.0,0.0,0.0,11.25,305.029998779297,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,23.7854957580566,0.0,0.0,8.45029354095459,0.0,0.0,305.032531738281,0.0,8.11792278289795,2.0,274.638977050781,0.0,5.69867038726807,6.11792278289795,0.0
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InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.760079681873322,694.37548828125,4.19837713241577,8.06966018676758,1.0,0.0,528.603393554688,3.87279200553894,0.16666667163372,185.205307006836,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.94329452514648,0.641088485717773,0.504473328590393,3.09365582466125,0.0,0.640950441360474,0.666666686534882,0.413663417100906,0.0,0.0680413842201233,0.670455992221832,0.0,1.31037068367004,0.0,0.0,2.43216729164124,0.0545544736087322,1.31037068367004,1.48328006267548,4.16992521286011,0.0,0.0,0.86726450920105,0.471084147691727,3.0,0.177690327167511,0.0,0.0157485194504261,42.0,0.0,0.0458443500101566,,,-0.010837989859283,26.0200004577637,,1.47827804088593,-0.0240701902657747,0.0,1.55802857875824,0.0,0.0139094227924943,0.0,0.0,,1.0,2.07593297958374,0.0,0.00115247489884496,0.0,84.0,0.0,,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,217.020004272461,0.0,,,,0.0240562614053488,0.0652223899960518,0.772790372371674,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,17.0727424621582,0.0,1.65096366405487,11.1179227828979,0.0,0.0,510.823852539062,1.0,16.2358455657959,1.0,554.21533203125,,6.85337114334106,16.6781177520752,0.0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,38.6713829040527,1.91421353816986,0.0,0.0,0.0,14.9384889602661,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0,0.0,0.977283895015717,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.371785014867783,0.0,0.0,0.096225045621395,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.137713983654976,0.0,0.0,-0.0556201115250587,17.0699996948242,1.0,0.0,-0.0122001171112061,0.0,0.0,0.0,-0.00103676482103765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,37.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.894219398498535,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,4.77446889877319,0.0,0.0,3.33209204673767,0.0,2.0,81.6017379760742,0.0,2.33209204673767,0.0,64.2808227539062,0.0,3.41421365737915,1.33209192752838,0.0
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InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.537457466125488,1090.64880371094,8.31239128112793,20.6567363739014,2.0,0.0,1072.39001464844,6.21862268447876,0.0833333358168602,856.695251464844,0.0,5.02865123748779,0.0,,0.0,0.0,3.68484449386597,5.0,0.0,2.81112456321716,10.5696802139282,0.423181384801865,1.81620156764984,6.0746898651123,0.333333343267441,0.515020430088043,1.0,0.214076176285744,0.100000001490116,1.08299374580383,0.534224450588226,0.0,3.5966112613678,0.0,0.0,3.93726968765259,0.0138888889923692,1.23050880432129,2.57922148704529,5.08746290206909,0.0,0.0,1.58769059181213,0.991406619548798,3.0,0.489290118217468,0.0,0.264237940311432,74.0,0.0,0.436508595943451,,,-0.213224649429321,35.5299987792969,,1.43631136417389,-0.0571882985532284,0.0,2.10492348670959,0.0,0.15274803340435,0.0,0.0,,1.0,2.62386274337769,0.0,-0.191196873784065,0.0,618.0,0.0,,,1.0,,303.0,0.0,10.111554145813,0.5,,0.0,0.0680413842201233,15.0588235855103,8.7603759765625,0.0,0.144337564706802,9.0,0.0,3.0,,5.44444465637207,1097.03002929688,0.0,,,,0.0240562614053488,0.0335307456552982,0.769331514835358,0.0,0.0,,0.365148365497589,0.0,0.0,5.0,4.0,,0.0,21.0,19.3234062194824,0.0,1.65096366405487,18.6604595184326,0.0,1.0,841.335021972656,0.0,21.9925518035889,2.0,905.096130371094,,12.5102252960205,24.0991134643555,0.0
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.56066012382507,328.031677246094,2.56066012382507,0.0,0.0,0.353553384542465,96.158592224121,2.91421365737915,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.05600070953369,0.609867811203003,0.0,2.37062120437622,0.0,0.230508372187614,0.5,2.09263730049133,0.0,0.0,0.0,0.515432417392731,0.0,0.0,0.0,3.28936100006104,0.0,0.0,0.537852883338928,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.239392504096031,0.0,0.0,-0.0809684842824936,20.2299995422363,0.0,1.06066012382507,-0.111551217734814,0.0,0.353553384542465,0.0,0.0728234425187111,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.63265311717987,1.0,0.0,0.0,5.33333349227905,34.0400009155273,0.0,0.0,0.0,3.0,0.0,0.0,0.610322952270508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,29.9127292633057,0.0,0.0,11.1873044967651,0.0,0.0,309.586181640625,0.0,36.3255653381348,2.0,307.542694091797,0.0,5.207106590271,11.7959566116333,0.0
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,9.55810642242432,1.41421353816986,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.258198887109756,0.0,0.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.00289858062751591,0.0,0.0,-0.00120552268344909,38.3800010681152,0.0,0.0,-0.000243767673964612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3000000000.0,0.0,1.0,0.0,0.0,0.0,-294967296.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,9.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.74374914169312,0.0,0.0,2.71997618675232,0.0,0.0,32.0300483703613,1.0,1.35998809337616,0.0,22.0020027160645,0.0,2.70710682868958,0.0,0.0
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,1.39756846427917,891.355834960938,6.43042802810669,22.5624942779541,1.0,0.0,853.014221191406,6.2197732925415,0.517399609088898,567.191162109375,0.0,4.62147760391235,0.0,,0.0,0.0,3.19825744628906,0.0,0.0,2.52186107635498,7.12933444976807,0.71903783082962,1.48944389820099,3.55581760406494,0.0,0.770713925361633,0.5,0.413860201835632,0.0,0.650820195674896,0.854152739048004,0.0,0.70710676908493,0.0,0.0,2.64462018013,0.0698895081877708,1.94196712970734,1.67264795303345,4.80735492706299,0.0,0.0,0.986880838871002,0.590907156467438,4.0,0.237114802002907,0.0,0.0840884298086166,68.0,0.0,0.183328747749329,,,0.00673824455589056,88.5100021362305,,3.07431793212891,-0.0202541593462229,0.0,3.72613835334778,0.0,-0.0452435165643692,0.0,0.0,,1.0,5.50993871688843,0.0,-0.0438991710543633,0.0,286.0,0.0,,,0.0,0.0,134.0,0.0,0.5,0.333333343267441,,0.0,0.0555555559694767,12.0714282989502,5.11154460906982,0.0,0.17526113986969,4.67999982833862,0.0,2.0,,2.75,218.070007324219,0.0,,,,0.020833333954215,0.0487841814756393,0.484951496124268,0.0,2.25160002708435,,0.0,0.0,0.25,5.0,0.0,,0.0,21.0,18.592321395874,0.0,3.53277564048767,16.8783264160156,0.0,0.0,569.2880859375,0.0,24.2062301635742,1.0,654.679321289062,0.0,10.8783149719238,25.8712196350098,0.0
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InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,312.679534912109,4.41421365737915,5.16618537902832,1.0,0.0,263.27392578125,2.76776695251465,0.0,210.947860717773,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,7.0,0.0,0.603553414344788,6.52709770202637,0.0,0.338388353586197,4.11535501480103,0.0,0.0,1.0,0.0,0.0,0.176776692271233,0.0,0.0,2.07099652290344,0.0,0.0,2.55644202232361,0.0,0.0,1.55767750740051,4.16992521286011,0.0,0.0,0.924667656421661,0.528838753700256,0.0,0.285557121038437,0.0,0.139419376850128,30.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,9.33325862884521,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,657.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.757947742938995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,9.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,381.587432861328,1.0,7.16618537902832,2.0,354.840148925781,0.0,6.94974756240845,6.16618537902832,0.0
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InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.288675129413605,386.591156005859,3.3938467502594,2.95173740386963,0.0,0.0,229.686569213867,2.74318218231201,0.0,38.188850402832,0.0,1.89384686946869,0.0,,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.5206446647644,0.218217894434929,0.20412415266037,2.4776303768158,0.0,0.188982233405113,0.333333343267441,0.188982233405113,0.0,0.0,0.145478591322899,0.0,0.0,0.0,0.0,1.73200392723083,0.0,0.0,0.985086858272552,3.80735492706299,0.0,0.0,0.560145676136017,0.31843826174736,1.0,0.0727392956614494,0.0,0.0,30.0,0.0,0.0253398139029741,,,-0.00822960771620274,0.0,,0.40824830532074,-0.0041178073734045,0.0,0.433012694120407,0.0,-0.000310150673612952,0.0,0.0,,0.0,0.40824830532074,0.0,-1.23409672596608e-05,0.0,42.0,0.0,,,0.0,0.0,45.0,0.0,6.08364343643188,0.25,,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,5.0,,1.5,102.01000213623,0.0,,,,0.0320750139653683,0.0363696478307247,0.436286270618439,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,5.0,14.7127532958984,0.0,0.0,8.95173740386963,0.0,0.0,338.915740966797,0.0,11.9034748077393,0.0,351.276214599609,,5.11288404464722,8.90347480773926,0.0
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.40824830532074,93.059455871582,2.27005553245544,0.0,1.0,0.0,38.0336570739746,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.10191416740417,0.0745356008410454,0.0,1.41289937496185,0.0,0.0,0.5,0.129099443554878,0.333333343267441,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.842640161514282,0.0,1.41421353816986,0.241202265024185,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.095205806195736,0.0,0.0,-0.0434895046055317,20.2299995422363,0.0,0.40824830532074,-0.0059764520265162,0.0,0.0,0.0,0.00186305318493396,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,80.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.624107718467712,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,2.0,5.77446889877319,1.0,0.0,4.33209180831909,0.0,0.0,122.242790222168,0.0,4.66418409347534,1.0,107.536979675293,0.0,4.28445720672607,2.33209204673767,0.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.577350258827209,472.177490234375,3.78769373893738,4.28382921218872,0.0,0.0,311.397521972656,3.3650438785553,0.0,80.1121444702148,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.89050817489624,0.304284185171127,0.333333343267441,2.61192059516907,0.0,0.23998136818409,0.666666686534882,0.263517826795578,0.0,0.0,0.273268550634384,0.0,0.0,0.0,0.0,1.91285252571106,0.0,0.0,1.07860255241394,4.0,0.0,0.0,0.56707900762558,0.40332418680191,2.0,0.087839275598526,0.0,0.0,36.0,0.0,0.0807017013430595,,,-0.0240483935922384,20.2299995422363,,0.81649661064148,-0.00453288946300745,0.0,0.760079681873322,0.0,-0.00238370569422841,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0339868478477001,0.0,62.0,0.0,,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,113.019996643066,0.0,,,,0.0277777779847383,0.043919637799263,0.593627095222473,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,16.4872226715088,0.0,0.333333343267441,10.2838296890259,0.0,0.0,378.673126220703,0.0,14.5676584243774,0.0,402.122009277344,,5.98312759399414,11.5676584243774,0.0
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.742575824260712,1134.87219238281,6.72307538986206,31.0723724365234,2.0,0.0,1150.83911132812,5.30504083633423,0.164266422390938,886.313903808594,0.0,4.6332836151123,0.0,,0.0,0.0,3.23639321327209,1.0,0.0,2.5088369846344,9.62786388397217,0.704970896244049,1.57611691951752,5.15918636322021,0.200000002980232,0.901198387145996,0.75,0.27130451798439,0.142857149243355,0.767508387565613,0.975243747234344,0.0,2.05947661399841,1.0,0.0,3.18375539779663,0.0378436781466007,2.26758503913879,2.33770799636841,4.80735492706299,0.0,0.0,1.4060081243515,0.896286487579346,3.0,0.504793107509613,0.0,0.218189314007759,64.0,0.0,0.473629713058472,,,-0.19696044921875,35.5299987792969,,2.00668382644653,-0.0542182065546513,0.0,2.88538336753845,0.0,-0.0359604172408581,0.0,0.0,,1.0,3.79931259155273,0.0,-0.0518374107778072,0.0,299.0,0.0,,,0.0,0.0,150.0,0.0,2.24957680702209,0.428571432828903,,0.0,0.0680413842201233,12.0714282989502,8.44337368011475,0.0,0.135508760809898,5.77777767181396,0.0,3.0,,2.99432897567749,443.040008544922,0.0,,,,0.0240562614053488,0.0316699855029583,0.75534051656723,0.0,0.0,,0.447213590145111,0.0,0.0,6.0,0.0,,0.0,20.0,59.5814971923828,0.0,3.30192732810974,21.3131351470947,0.0,0.0,799.453247070312,0.0,25.645227432251,1.0,881.54345703125,0.0,10.5520420074463,35.8392944335938,0.0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.607487261295319,655.822326660156,4.75321865081787,19.2301235198975,0.0,0.0,554.612243652344,3.95757436752319,0.19245009124279,247.103988647461,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,5.72950744628906,0.582990348339081,0.652908384799957,3.02432322502136,0.0,0.629416704177856,1.0,0.29038667678833,0.0,0.19245009124279,0.51647961139679,0.0,0.0,0.0,0.0,2.16038513183594,0.0629940778017044,0.0,1.44714856147766,4.70043992996216,0.0,0.0,0.830850064754486,0.374910205602646,3.0,0.143817186355591,0.0,0.0323382578790188,62.0,0.0,0.184647783637047,,,0.0116413980722427,88.5100021362305,,1.53953051567078,-0.0213262028992176,0.0,2.45907616615295,0.0,-0.0469178855419159,0.0,0.0,,0.0,2.35705637931824,0.0,-0.0614868551492691,0.0,240.0,0.0,0.0,,0.0,0.0,123.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.184195280075073,4.48148155212402,0.0,3.0,,2.72108840942383,133.070007324219,0.0,,,,0.0240562614053488,0.0502585358917713,0.814492881298065,0.0,2.25160002708435,,0.0,0.0,0.25,6.0,0.0,,0.0,18.0,17.592321395874,0.0,1.65096366405487,15.8783264160156,0.0,0.0,470.634307861328,0.0,22.2062301635742,0.0,521.519958496094,0.0,7.56047773361206,22.5391273498535,0.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.856304705142975,1028.55419921875,4.6258978843689,22.1764240264893,0.0,0.0,877.180786132812,4.25015163421631,0.383276641368866,324.748901367188,0.0,3.70183181762695,0.0,,0.0,0.0,2.08798956871033,0.0,0.0,1.34559619426727,7.1337308883667,1.41554462909698,0.636894524097443,3.6501989364624,0.0,1.46738290786743,0.666666686534882,0.530470132827759,0.0,0.16666667163372,1.54501390457153,0.0,0.0,0.0,0.0,2.92770624160767,0.220391139388084,0.0,2.37327098846436,4.32192802429199,0.0,0.0,1.08358347415924,0.542503595352173,4.0,0.246641606092453,0.0,0.0672100484371185,48.0,0.0,0.107515439391136,0.0,,-0.0102050108835101,26.0200004577637,0.0,2.34109139442444,-0.0552142076194286,0.0,2.75576376914978,0.0,-0.00278427987359464,0.0,0.0,,0.0,3.51055836677551,0.0,0.00187306851148605,0.0,109.0,0.0,0.0,,0.0,0.0,76.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0555555559694767,8.10000038146973,4.29827976226807,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.55017304420471,106.040000915527,0.0,0.0,,,0.020833333954215,0.0828964710235596,0.607579112052917,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,14.0,33.4982490539551,0.0,3.96540641784668,16.0213966369629,0.0,0.0,703.504028320312,1.0,26.0427951812744,0.0,785.960632324219,0.0,7.72361469268799,43.9105758666992,0.0
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.705118358135223,631.22216796875,4.21521425247192,6.99627590179443,2.0,0.0,403.286285400391,3.81605911254883,0.232307806611061,209.272094726562,0.0,2.78412985801697,0.0,0.0,0.0,0.0,2.16452169418335,1.0,0.0,0.79993736743927,5.97716236114502,0.953956961631775,0.340206921100616,3.51816773414612,0.0,1.18461942672729,1.0,0.431186228990555,0.25,0.136082768440247,0.668369889259338,0.0,1.94416129589081,2.0,0.0,2.801194190979,0.123199820518494,2.14913988113403,2.05553817749023,4.16992521286011,0.0,0.0,1.38192498683929,0.415963649749756,0.0,0.159020692110062,0.0,0.0586770139634609,42.0,0.0,0.264785915613174,0.0,0.0,-0.10978601872921,22.0,1.0,1.49826681613922,-0.0798972621560097,0.0,2.17455840110779,0.0,0.099812276661396,0.0,0.0,0.0,0.0,1.60792303085327,0.0,-0.0425219461321831,0.0,84.0,0.117851130664349,0.0,0.0,2.0,0.0,58.0,0.0,2.38110160827637,0.5,0.0,0.0,0.185892507433891,7.11111116409302,2.94168281555176,0.0,0.20412415266037,2.72222232818604,0.0,0.0,0.0,1.4693877696991,289.019989013672,0.0833333358168602,0.0,0.0,0.0,0.125,0.100343681871891,0.925846099853516,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,9.0,10.1344566345215,0.0,1.0,9.83064746856689,0.0,1.0,449.521942138672,0.0,13.1627397537231,1.0,493.300231933594,0.0,6.85337114334106,10.0517435073853,0.0
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%2C1-3H3,1.63090085983276,1557.90417480469,8.50414943695068,38.1596183776855,3.0,0.176776692271233,1492.72094726562,7.53960704803467,0.16666667163372,1276.9013671875,0.0,5.32280158996582,0.0,,0.0,0.0,4.29217720031738,2.0,0.0,2.67718195915222,12.7901029586792,1.96782827377319,1.81209897994995,8.95805168151855,1.5,2.76574087142944,1.0,1.30242872238159,0.355689316987991,1.07488453388214,2.23869299888611,0.111803397536278,3.89898109436035,0.0,0.0,7.00996732711792,0.0589993596076965,1.19526600837708,4.91267251968384,5.16992521286011,0.0,0.0,3.60228371620178,1.58016502857208,2.0,0.989426374435425,0.0,0.637012660503387,84.0,0.0,0.48147913813591,,,-0.354701012372971,105.870002746582,,2.77902126312256,0.282626092433929,0.0,4.1072244644165,0.0,-0.184891670942307,0.0,0.0,,0.0,4.10325860977173,0.0,-0.0223478730767965,0.0,661.0,0.0,0.0,,0.0,0.0,274.0,0.0,4.34811925888062,0.5,,0.0,0.0833333358168602,16.0555553436279,5.46568870544434,0.0,0.107038088142872,7.55555534362793,0.0,4.0,,5.26748991012573,919.070007324219,0.0,,,,0.0277777779847383,0.0354266166687012,0.144147276878357,0.0,0.0,,0.412740916013718,0.0,0.0,6.0,0.0,,0.0,24.0,39.0037956237793,0.0,0.333333343267441,38.0829467773438,0.0,0.0,1098.20812988281,0.0,44.0612449645996,4.0,1206.18225097656,0.0,13.5960121154785,41.9852027893066,0.0
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InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.81649661064148,307.407562255859,3.62589764595032,4.33209180831909,3.0,0.0,199.481750488281,3.3650438785553,0.0,143.55419921875,0.0,1.32136726379395,0.0,0.0,0.0,0.0,0.666666686534882,2.0,0.0,0.666666686534882,5.8998122215271,0.39073720574379,0.0,3.12062644958496,0.0,0.203263133764267,0.666666686534882,0.55258584022522,0.814325273036957,0.0,0.321114271879196,0.0,2.44948983192444,1.0,0.0,2.63453698158264,0.0,3.0,1.0737498998642,4.0,0.0,0.0,0.491938263177872,0.406526267528534,0.0,0.0,0.0,0.0,30.0,0.0,0.121041633188725,0.0,0.0,-0.0234892535954714,17.0699996948242,1.0,0.577350258827209,-0.0351933613419533,0.0,0.333333343267441,0.0,-0.00173097860533744,0.0,0.0,0.0,0.0,0.666666686534882,0.0,-0.000100790450233035,1.0,74.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,7.19999980926514,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.613591313362122,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,5.0,8.77446937561035,0.0,0.333333343267441,7.33209180831909,0.0,0.0,313.605926513672,0.0,8.66418361663818,3.0,300.544494628906,0.0,6.56891393661499,5.33209180831909,0.0
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InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.87638831138611,194.334045410156,4.154700756073,22.5183963775635,0.0,0.577350258827209,141.656341552734,5.45373868942261,0.866025388240814,74.4488525390625,0.0,2.5980761051178,0.288675129413605,0.0,0.0,0.0,1.2990380525589,0.0,0.0,0.0,4.29235076904297,0.380759596824646,0.0,1.96944260597229,0.0,0.252803862094879,1.0,0.365980476140976,0.0,0.0,0.106921404600143,0.0311739835888147,0.0,0.0,0.0,1.48576152324677,0.055328331887722,0.0,0.620096862316132,4.32192802429199,0.00697071477770805,0.0,0.185576871037483,0.0,0.0,0.0,0.5,0.0,48.0,0.0,0.700770199298859,0.0,6.0,-0.209085613489151,20.2299995422363,0.0,3.46410155296326,-0.163278713822365,0.0,4.76313972473145,0.0,-0.229183882474899,2.0,0.0,0.0,0.0,4.76313972473145,0.0,0.251163125038147,0.0,111.0,0.0,0.0,0.0,0.0,0.0,57.0,0.0,0.0,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0,0.0,3.11111116409302,31.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.986025989055634,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,12.0,19.7867336273193,0.0,0.0,12.8228025436401,2.0,0.0,131.132263183594,0.0,28.1671600341797,2.0,142.889984130859,0.0,8.57735061645508,22.1332111358643,0.0
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InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.40824830532074,639.734252929688,3.94948983192444,0.0,0.0,0.0,365.376647949219,3.46410155296326,0.0,0.0,0.0,2.94948983192444,0.0,0.0,0.0,0.0,2.28023886680603,6.0,0.0,2.0,5.1370677947998,0.670820415019989,0.70710676908493,3.39736652374268,0.0,0.774341642856598,0.0,0.31622776389122,0.0,0.25,0.848528146743774,0.0,0.0,0.0,0.0,2.68328166007996,0.0,0.0,2.19736671447754,4.0,0.0,0.0,1.51934850215912,1.20000004768372,0.0,0.424264073371887,0.0,0.150000005960464,42.0,0.0,0.193961963057518,0.0,0.0,-0.121226221323013,6.48000001907349,0.0,0.866025388240814,-0.096980981528759,0.0,1.11237239837646,0.0,0.121226221323013,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,7.32539033889771,0.0,0.0,0.0,0.25,4.83950614929199,0.0,0.0,0.353553384542465,1.75,0.0,0.0,0.0,0.800000011920929,385.019989013672,0.0,2.0,0.0,0.0,0.150000005960464,0.212132036685944,0.467462420463562,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,7.0,8.7199764251709,0.0,0.0,9.99711132049561,0.0,0.0,427.7392578125,0.0,12.9971113204956,6.0,488.227203369141,0.0,5.39734125137329,7.35998821258545,0.0
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,1.5527435541153,1428.94458007812,6.85794830322266,80.798454284668,0.0,0.0,1462.1005859375,6.69212102890015,0.507657110691071,1044.51696777344,0.0,4.81154680252075,0.0,,0.0,0.0,4.7221040725708,0.0,0.0,2.00908374786377,9.00645065307617,1.28204202651978,1.81475341320038,4.45570087432861,0.0,2.11044883728027,1.0,0.655402481555939,0.0,0.419026225805283,2.02230882644653,0.0,0.0,0.0,0.0,3.55799293518066,0.155212968587875,0.0,2.42109251022339,4.90689039230347,0.0,0.0,1.94392800331116,0.683086752891541,5.0,0.476093947887421,0.0,0.0747336819767952,74.0,0.0,0.230233624577522,2.0,0.0,0.044019591063261,68.2799987792969,4.0,3.20506525039673,-0.0371074005961418,0.0,6.35879898071289,0.0,-0.178449273109436,0.0,0.0,,0.0,6.92584466934204,0.0,0.0321274623274803,0.0,332.0,0.0,0.0,,0.0,0.0,141.0,0.0,0.0,0.5,0.0,0.0,0.0453609228134155,13.0666666030884,3.04182171821594,0.0,0.188461050391197,4.88842964172363,0.0,1.0,0.0,2.57142853736877,46.0900001525879,0.0,0.0,0.0,,0.0180421955883503,0.0775112137198448,0.701425909996033,0.0,1.44224953651428,,0.0,0.0,0.25,6.0,0.0,0.0,0.0,25.0,41.956111907959,0.0,6.08364343643188,23.4014472961426,0.0,0.0,870.779846191406,0.0,37.2524719238281,0.0,1020.03991699219,0.0,11.7485589981079,49.8009910583496,0.0
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.696923434734344,1564.95715332031,7.84333658218384,23.0075092315674,0.0,0.0,1371.00256347656,6.58464813232422,0.0,1124.48022460938,0.0,4.92089414596558,0.0,,0.0,0.0,4.07997989654541,2.0,0.0,3.04322981834412,9.46307468414307,0.653543412685394,1.47831320762634,6.10874891281128,0.0,0.948285043239594,1.0,0.412700355052948,0.0,0.977283895015717,0.93236494064331,0.0,0.0,0.0,0.0,4.51851749420166,0.0,0.0,3.07750964164734,5.0,0.0,0.0,2.2628321647644,1.48425757884979,2.0,0.779232621192932,0.0,0.480949580669403,76.0,0.0,0.097083754837513,,,-0.00285434722900391,36.2799987792969,,1.14638590812683,-0.0494074895977974,0.0,1.91570425033569,0.0,0.00151879992336035,0.0,0.0,,2.0,2.25047874450684,0.0,0.00184839172288775,0.0,495.0,0.0,,,0.0,0.0,263.0,0.0,17.7703399658203,0.5,,0.0,0.20412415266037,12.4567470550537,8.5883092880249,0.0,0.144337564706802,6.66666650772095,0.0,10.0,,4.42361116409302,721.02001953125,0.0,,,,0.0641500279307365,0.0453609228134155,0.889300465583801,0.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,18.0,22.9022216796875,0.0,0.25,22.8959693908691,0.0,0.0,1149.38122558594,0.0,25.0037536621094,2.0,1262.38073730469,0.0,11.2173318862915,25.3433246612549,0.0
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.896162390708923,992.730651855469,5.64706563949585,25.0475521087646,1.0,0.0,896.427917480469,4.94489479064941,0.19245009124279,566.345581054688,0.0,3.89509630203247,0.0,,0.0,0.0,2.67215824127197,0.0,0.0,2.1304943561554,7.81633424758911,0.77947860956192,0.849589467048645,3.93842387199402,0.0,0.866591334342957,1.0,0.466481119394302,0.0,0.355642169713974,1.11978113651276,0.0,0.608220219612122,1.0,0.0,2.95938587188721,0.0592736899852753,1.20855021476746,1.89840137958527,4.58496236801147,0.0,0.0,1.13068354129791,0.837095618247986,3.0,0.260868519544601,0.0,0.0708944946527481,56.0,0.0,0.335371613502502,,,-0.202686637639999,26.2999992370605,,1.92184162139893,0.118386186659336,0.0,2.66147828102112,0.0,-0.113509379327297,0.0,0.0,,1.0,3.72749519348145,0.0,-0.0234370063990355,0.0,192.0,0.0,0.0,,0.0,0.0,110.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,10.0833330154419,6.6689920425415,0.0,0.175366476178169,4.296875,0.0,3.0,,2.49307489395142,192.039993286133,0.0,0.0,,,0.0240562614053488,0.0665826052427292,0.698118090629578,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,16.0,28.9744453430176,0.0,3.30192732810974,16.8997497558594,0.0,1.0,689.514099121094,0.0,25.2456016540527,0.0,768.424743652344,0.0,9.13782787322998,27.4191474914551,0.0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.816229462623596,1782.46008300781,8.68860054016113,36.8369598388672,3.0,0.0,2004.66821289062,6.6829719543457,0.252697080373764,1867.35388183594,0.0,5.77849531173706,0.0,,0.0,0.0,4.55618572235107,4.0,0.0,3.67804598808289,11.9580812454224,1.07702970504761,2.2061812877655,6.6851634979248,0.0,1.65428960323334,0.75,0.403632521629333,0.451168537139893,1.09092390537262,2.10011291503906,0.0,5.12322807312012,1.0,0.0,4.27240991592407,0.088229551911354,3.27953839302063,3.13706588745117,5.16992521286011,0.0,0.0,2.1685688495636,1.4793416261673,3.0,0.801738023757935,0.0,0.354189842939377,82.0,0.0,0.433464467525482,,,-0.272866606712341,29.5400009155273,,2.43504238128662,0.0924912318587303,0.0,4.17402601242065,0.0,-0.09268007427454,0.0,0.0,,2.0,6.2009449005127,0.0,0.0607315376400948,0.0,569.0,0.0,0.0,,0.0,0.0,199.0,0.0,6.41050004959106,0.428571432828903,0.0,0.0,0.0680413842201233,16.0555553436279,11.7720756530762,0.0,0.135508760809898,8.22684288024902,0.0,3.0,,3.99583768844604,1138.0400390625,0.0,,,,0.0240562614053488,0.0447789765894413,0.725577056407928,0.0,0.0,,0.25,0.0,0.0,4.0,2.0,,0.0,28.0,27.6216793060303,0.0,3.30192732810974,21.446569442749,0.0,1.0,1180.94067382812,0.0,26.8893165588379,3.0,1337.33093261719,0.0,13.5436058044434,35.5335540771484,0.0
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-1,3.0710232257843,1046.60107421875,7.16583204269409,7.16618537902832,4.0,0.642228543758392,704.123657226562,7.61517286300659,0.433012694120407,347.911804199219,0.0,3.89057683944702,0.144337564706802,,0.0,0.0,1.96861410140991,0.0,0.0,1.3690824508667,10.1857128143311,1.77338039875031,0.535074770450592,5.85579395294189,0.0,1.64145445823669,999.0009765625,1.94461739063263,0.000134164074552245,0.306186228990555,1.37862288951874,0.353553384542465,0.0419208556413651,0.0,0.0,5.45513010025024,0.353553384542465,0.013374806381762,2.35660624504089,5.0,0.117851130664349,0.0,1.18511736392975,0.679265797138214,1.0,0.281063169240952,0.0,0.136082768440247,72.0,0.0,0.510316610336304,,,-0.459405243396759,74.8099975585938,,2.92254185676575,0.290989756584167,0.0,2.45670580863953,0.0,-0.0873698890209198,0.0,0.0,,0.0,2.15055680274963,0.0,0.000604273402132094,0.0,60000002048.0,0.0,0.0,,0.0,0.0,-64771104.0,0.0,6.08364343643188,0.999000012874603,,0.0,0.102062076330185,16.0,3.04182171821594,0.0,0.0510310381650925,6.66666650772095,0.0,5.0,,8.81660938262939,784.059997558594,0.0,,,,0.0320750139653683,0.0226804614067078,,0.0,1.5,,1.5,0.0,0.0,0.0,6.0,,0.0,14.0,25.5856170654297,0.0,0.0,26.2224311828613,0.0,0.0,779.082092285156,0.0,27.6489696502686,0.0,816.255615234375,0.0,12.8199911117554,15.3286466598511,0.0
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,2140.10327148438,4.60906076431274,367.945831298828,0.0,0.0,1840.65600585938,4.39026069641113,0.272165536880493,863.8642578125,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,11.2083024978638,1.82985210418701,0.69780433177948,5.6815013885498,0.0,4.58729219436646,0.666666686534882,1.21040391921997,0.0,0.111111111938953,4.29719686508179,0.0,0.0,0.0,0.0,5.28805541992188,0.163663417100906,0.0,3.24910378456116,4.32192802429199,0.0,0.0,4.11722755432129,0.903182327747345,4.0,1.06736612319946,0.0,0.0472455583512783,48.0,,0.0684312433004379,,,-0.0143573796376586,20.2299995422363,,2.00613451004028,-0.0240753702819347,0.0,2.69851565361023,0.0,0.00416395533829927,0.0,0.0,,0.0,3.27736973762512,0.0,-0.00790117960423231,0.0,110.0,0.0,,,0.0,,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,79.0400009155273,0.0,,,,0.020833333954215,0.167783379554749,0.554841697216034,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,342.690460205078,0.0,3.53277564048767,39.0298500061035,0.0,0.0,1512.39709472656,0.0,72.059700012207,0.0,1661.36511230469,,7.72361469268799,97.2092590332031,0.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.02894496917725,2160.51586914062,12.2071371078491,56.5101928710938,3.0,0.455341815948486,2147.04028320312,12.9704914093018,1.49606931209564,1825.26159667969,0.0,10.2948322296143,0.340206921100616,0.0,0.0,0.0,6.66667222976685,1.0,0.0,4.7119140625,15.0352993011475,2.95671677589417,3.28653883934021,8.0116662979126,0.0,2.85223865509033,0.857142865657806,1.83852887153625,0.512992799282074,1.83006012439728,3.14197707176208,0.180165395140648,1.26753270626068,2.0,0.0,7.21157789230347,0.362099081277847,6.60259008407593,4.86746454238892,5.75488758087158,0.105062037706375,1.60789358615875,2.70314836502075,1.76588320732117,6.0,0.955172955989838,0.25,0.407919257879257,146.0,0.0,0.867011725902557,0.0,7.0,-0.373398035764694,26.2999992370605,1.0,8.00644397735596,0.00934505928307772,0.0,9.74153327941895,0.16666667163372,-0.103439927101135,2.0,0.0,0.0,2.0,12.9002256393433,0.547409534454346,0.0371392406523228,2.0,1966.0,0.496193736791611,0.0,0.0,1.0,0.0,566.0,1.0,0.200000002980232,0.461538463830948,0.0,0.16666667163372,0.94334763288498,23.2806129455566,6.09323167800903,0.512891709804535,1.37877488136292,8.02469158172607,1.22957634925842,0.0,0.0,4.6094183921814,1062.09997558594,0.407229274511337,0.0,1.0,1.0,0.510164797306061,0.567346453666687,0.844549596309662,2.0,0.0,0.0,0.5,0.0,0.0,6.0,0.0,0.0,0.0,45.0,46.7760009765625,0.0,13.4611682891846,35.0205078125,4.34648895263672,1.0,1342.4404296875,0.0,58.5799865722656,5.0,1614.43933105469,0.0,20.8948230743408,72.014289855957,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.40824830532074,625.609985351562,5.36370325088501,8.99627590179443,1.0,0.0,530.844543457031,4.08367490768433,0.0,312.119781494141,0.0,3.24060010910034,0.0,,0.0,0.0,2.33665585517883,1.0,0.0,1.69104409217834,6.41035461425781,0.277074754238129,0.971404492855072,3.54565072059631,0.0,0.298623740673065,1.0,0.164266422390938,0.0,0.554737865924835,0.260885655879974,0.0,1.59817707538605,0.0,0.0,2.11989951133728,0.0,0.471404522657394,1.32718670368195,4.45943164825439,0.0,0.0,0.809286773204803,0.484410911798477,2.0,0.197141528129578,0.0,0.0960278660058975,48.0,,0.28016585111618,,,-0.125993624329567,26.2999992370605,,0.925812005996704,-0.0198973249644041,0.0,1.17459428310394,0.0,0.0195649471133947,0.0,0.0,,1.0,1.19574868679047,0.0,-0.00275255111046135,0.0,170.0,0.0,,,1.0,,125.0,0.0,5.92675113677979,0.5,,0.0,0.0833333358168602,9.09090900421143,7.00378656387329,0.0,0.117851130664349,4.79289960861206,0.0,4.0,,2.84444451332092,331.019989013672,0.0,,,,0.0277777779847383,0.027377737686038,0.922600448131561,0.0,0.0,,0.16666667163372,0.0,0.0,5.0,0.0,,0.0,12.0,12.5489377975464,0.0,0.333333343267441,11.9962759017944,0.0,1.0,487.621490478516,0.0,14.3283681869507,2.0,523.408508300781,,8.10444831848145,13.3283681869507,0.0
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.52578341960907,1542.42736816406,6.87700986862183,18.6679382324219,0.0,0.0,1419.36779785156,5.65529680252075,0.19245009124279,1030.66931152344,0.0,4.78679990768433,0.0,,0.0,0.0,3.70480060577393,0.0,0.0,2.8459792137146,8.04886054992676,0.800647616386414,1.33883595466614,5.04247331619263,0.0,0.995038092136383,1.0,0.377535700798035,0.0,0.916116058826447,1.05126786231995,0.0,0.0,0.0,0.0,3.72672653198242,0.0589993596076965,0.0,2.70170378684998,4.80735492706299,0.0,0.0,1.83167719841003,1.21447062492371,2.0,0.575298309326172,0.0,0.32354336977005,68.0,0.0,0.0771452113986015,0.0,,-0.00887974072247744,36.2799987792969,,1.54151904582977,-0.0229436829686165,0.0,2.28553605079651,0.0,-0.00665261410176754,0.0,0.0,,0.0,2.983478307724,0.0,-0.000131152934045531,0.0,307.0,0.0,0.0,,0.0,0.0,183.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,10.5155553817749,8.07939052581787,0.0,0.117851130664349,5.18559551239014,0.0,10.0,,2.75,443.019989013672,0.0,0.0,,,0.0641500279307365,0.0556251294910908,0.56328946352005,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,18.0,20.9022216796875,0.0,0.5,20.8959693908691,0.0,0.0,1068.56359863281,0.0,26.3433246612549,0.0,1207.08374023438,0.0,9.8031187057495,26.0075092315674,0.0
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,130.953964233398,2.91421365737915,2.33209204673767,1.0,0.0,90.0571594238281,1.70710682868958,0.0,50.9433059692383,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,4.2756404876709,0.0,0.0,2.52333450317383,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,0.0,1.43071353435516,0.0,0.0,0.761667251586914,3.58496260643005,0.0,0.0,0.361803412437439,0.111803397536278,0.0,0.0,0.0,0.0,18.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174441494048,0.0,0.0,0.0,0.0,0.0,0.0,-2.04316365852719e-05,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,259.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.879993557929993,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,0.0,189.199462890625,0.0,4.33209180831909,2.0,166.870544433594,0.0,4.8284273147583,3.33209204673767,0.0
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,391.3623046875,3.78769373893738,2.74797034263611,0.0,0.0,256.517669677734,3.3650438785553,0.0,62.6226692199707,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.26471567153931,0.183850407600403,0.333333343267441,2.29902458190918,0.0,0.144998252391815,0.666666686534882,0.15921913087368,0.0,0.0,0.148142129182816,0.0,0.0,0.0,0.0,1.55155122280121,0.0,0.0,0.870005071163177,4.0,0.0,0.0,0.462780326604843,0.294961512088776,2.0,0.0530730411410332,0.0,0.0,36.0,0.0,0.079175665974617,,,-0.0237016510218382,26.0200004577637,,0.81649661064148,-0.00582321966066957,0.0,0.760079681873322,0.0,-0.00221608229912817,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0284998025745153,0.0,62.0,0.0,,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,140.020004272461,0.0,,,,0.0277777779847383,0.0265365205705166,0.54206246137619,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,9.8620319366455,0.0,0.333333343267441,8.74797058105469,0.0,0.0,313.070739746094,1.0,11.4959411621094,0.0,332.325347900391,0.0,5.98312759399414,8.49594116210938,0.0
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.288675129413605,201.816757202148,3.80806040763855,4.66418409347534,0.0,0.0,161.382522583008,2.65564846992493,0.0,104.007804870605,0.0,1.74740028381348,0.0,0.0,0.0,1.0,0.75670999288559,2.0,0.0,0.492799282073975,4.46238088607788,0.0680413842201233,0.144337564706802,2.21007466316223,0.0,0.0481125228106976,1.0,0.0481125228106976,0.0,0.0,0.0277686323970556,0.0,1.10520946979523,1.0,0.0,1.09522819519043,0.0,0.5,0.502274751663208,4.0,0.0,0.0,0.205161347985268,0.0866528823971748,0.0,0.0186339002102613,0.0,0.0,28.0,0.0,0.375927805900574,0.0,0.0,-0.205221518874168,46.5299987792969,1.0,0.492799282073975,-0.00877491198480129,0.0,0.348461717367172,0.0,0.0888329669833183,0.0,0.0,0.0,0.0,0.288675129413605,0.0,-0.104447320103645,0.0,76.0,0.0,0.0,0.0,1.0,0.0,63.0,0.0,1.31037068367004,0.5,0.0,0.0,0.0,8.0,1.65096366405487,0.0,0.0,5.14285707473755,0.0,0.0,0.0,5.0,169.029998779297,0.0,0.0,1.0,0.0,0.0,0.0,0.783368706703186,0.0,0.200000002980232,0.0,0.81649661064148,0.0,0.0,1.0,0.0,1.0,0.0,6.0,10.3234071731567,0.0,0.0,8.32836818695068,0.0,2.0,224.373260498047,0.0,9.10283660888672,2.0,211.702728271484,0.0,6.40577745437622,7.77074480056763,0.0
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,1.15470051765442,583.166259765625,5.46410179138184,22.7725963592529,0.0,0.0,559.621826171875,5.154700756073,0.666666686534882,268.025238037109,0.0,4.97606754302979,0.0,,0.0,0.0,2.87293410301208,0.0,0.0,1.65868926048279,5.46717262268066,0.560362696647644,0.829344630241394,2.73358631134033,0.0,0.534441113471985,0.25,0.308396577835083,0.0,0.222222223877907,0.540015280246735,0.0,0.0,0.0,0.0,1.98358631134033,0.0629915222525597,0.0,1.24375927448273,4.58496236801147,0.0,0.0,0.621879637241364,0.310939818620682,6.0,0.108594909310341,0.0,0.0157478805631399,60.0,0.0,0.414049416780472,0.0,5.0,-0.00516444118693471,26.0200004577637,0.0,3.64273452758789,-0.201399818062782,0.0,4.97606754302979,0.0,-0.099931813776493,0.0,0.0,,0.0,7.01965713500977,0.0,-1.27584589790786e-05,0.0,174.0,0.0,0.0,,0.0,0.0,102.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0370370373129845,10.0833330154419,0.0,0.0,0.222222223877907,3.3950617313385,0.0,0.0,0.0,1.5625,64.0599975585938,0.0,0.0,0.0,,0.015625,0.0385495722293854,0.467355996370316,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,21.0,19.8702087402344,0.0,9.1254653930664,15.0751104354858,0.0,0.0,362.83056640625,1.0,24.1502208709717,0.0,420.418487548828,0.0,9.46410179138184,34.8477058410645,0.0
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InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.901047587394714,645.596069335938,5.18154048919678,9.16246128082275,1.0,0.0,511.763366699219,4.75544691085815,0.0,331.091003417969,0.0,2.94016623497009,0.0,,0.0,0.0,2.23148417472839,0.0,0.0,1.74555850028992,6.15104198455811,0.259400397539139,0.788991153240204,3.21579432487488,0.0,0.290459334850311,0.75,0.249071195721626,0.0,0.532657027244568,0.271665543317795,0.0,0.894427180290222,1.0,0.0,2.17541480064392,0.0,1.14471423625946,1.14061212539673,4.45943164825439,0.0,0.0,0.71400249004364,0.431203037500381,2.0,0.141808107495308,0.0,0.0676819086074829,50.0,,0.186470657587051,,,-0.090660572052002,52.8199996948242,,1.05047678947449,0.0124858040362597,0.0,1.38447082042694,0.0,-0.00854060240089893,,0.0,,0.0,1.6854807138443,0.0,-0.0379810817539692,0.0,166.0,0.0,,,0.0,,115.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,6.29469060897827,0.0,0.142258897423744,4.13265323638916,0.0,4.0,,3.26530623435974,290.029998779297,0.0,,,,0.0277777779847383,0.0248451996594667,0.879456639289856,0.0,0.142857149243355,,0.0,0.0,,6.0,0.0,,0.0,11.0,12.9089260101318,0.0,0.965489387512207,11.9965543746948,0.0,1.0,492.451721191406,,16.0482978820801,1.0,529.390014648438,,8.26758480072021,12.3286466598511,
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InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.288675129413605,248.507400512695,2.80806040763855,2.95173740386963,0.0,0.0,153.106109619141,1.92166829109192,0.0,31.3406753540039,0.0,1.39384686946869,0.0,0.0,0.0,1.0,0.288675129413605,1.0,0.0,0.0,4.83670091629028,0.492027997970581,0.0,2.60626721382141,0.0,0.214285716414452,1.0,0.267261236906052,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,1.77518904209137,0.0,0.5,1.22607982158661,3.58496260643005,0.0,0.0,0.188982233405113,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0995632782578468,0.0,0.0,-0.0247477497905493,0.0,0.0,0.577350258827209,-0.0502453856170177,0.0,0.288675129413605,0.0,0.0247305855154991,0.0,0.0,0.0,0.0,0.0,0.0,0.000480911694467068,0.0,31.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,91.0199966430664,0.0,0.0,0.0,2.0,0.0,0.0,0.556036233901978,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,4.0,21.4255065917969,0.0,0.0,8.90347480773926,0.0,1.0,292.715423583984,0.0,10.8552122116089,1.0,272.423522949219,0.0,4.99156379699707,15.6162281036377,0.0
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InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.705118358135223,503.678497314453,4.71521425247192,11.3755836486816,0.0,0.0,411.869232177734,4.16961240768433,0.232307806611061,197.748870849609,0.0,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,5.02032470703125,0.299661338329315,0.565641164779663,2.6397123336792,0.0,0.301945507526398,0.666666686534882,0.166367247700691,0.0,0.240562617778778,0.235652387142181,0.0,0.0,0.0,0.0,1.74582409858704,0.0274249538779259,0.0,1.07842814922333,4.32192802429199,0.0,0.0,0.618550598621368,0.324955672025681,2.0,0.0875446274876595,0.0,0.0258415769785643,46.0,0.0,0.124826036393642,,,0.00100652617402375,54.3699989318848,,1.49826681613922,-0.0434985980391502,0.0,2.17455840110779,0.0,-0.0589735992252827,0.0,0.0,,0.0,2.13370633125305,0.0,0.0396401844918728,0.0,114.0,0.0,,,0.0,0.0,76.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,4.29827976226807,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,1.99111115932465,135.039993286133,0.0,,,,0.0277777779847383,0.0248451996594667,0.565419733524323,0.0,0.94494080543518,,0.0,0.0,0.0,6.0,0.0,,0.0,12.0,12.6833953857422,0.0,1.0,11.6052093505859,0.0,0.0,369.583862304688,0.0,15.4352073669434,0.0,406.441741943359,,7.56047773361206,14.8783884048462,0.0
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.40824830532074,260.008972167969,3.77005553245544,4.33209180831909,2.0,0.0,190.214294433594,2.88962864875793,0.0,139.993743896484,0.0,1.38502776622772,0.0,0.0,0.0,0.0,0.80258584022522,4.0,0.0,0.433012694120407,5.73667526245117,0.102062076330185,0.288675129413605,3.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.16666667163372,0.0,0.0510310381650925,0.0,2.95573782920837,1.0,0.0,2.15912199020386,0.0,0.894427180290222,1.13239216804504,4.0,0.0,0.0,0.623945474624634,0.301031023263931,0.0,0.176031038165092,0.0,0.0,28.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.00010606279829517,0.0,79.0,0.0,0.0,0.0,0.0,0.0,65.0,0.0,3.96540641784668,0.5,0.0,0.0,0.0,8.0,1.80720400810242,0.0,0.0,5.14285707473755,0.0,0.0,0.0,7.19999980926514,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.87398511171341,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,5.0,8.77446937561035,0.0,0.0,7.33209180831909,0.0,0.0,297.102661132812,0.0,7.66418409347534,2.0,277.687622070312,0.0,6.40577745437622,5.33209180831909,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.471404522657394,592.494567871094,3.80453038215637,5.90347480773926,0.0,0.0,415.419647216797,3.23902487754822,0.16666667163372,88.9577713012695,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,5.57718801498413,0.749118208885193,0.333333343267441,2.96124362945557,0.0,0.541612565517426,0.333333343267441,0.327326834201813,0.0,0.0833333358168602,0.499412149190903,0.0,0.0,0.0,0.0,2.22850894927979,0.107142858207226,0.0,1.5802811384201,4.0,0.0,0.0,0.710761308670044,0.401763767004013,2.0,0.125988155603409,0.0,0.0357142873108387,36.0,0.0,0.0556336343288422,0.0,,-0.0115326186642051,0.0,,1.13807117938995,-0.0274435672909021,0.0,1.04044008255005,0.0,0.0115326186642051,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000373249233234674,0.0,60.0,0.0,0.0,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,0.0,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,88.0199966430664,0.0,0.0,,,0.0277777779847383,0.0629940778017044,0.433594137430191,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,23.4255065917969,0.0,1.0,11.9034748077393,0.0,0.0,465.98779296875,0.0,17.8069496154785,0.0,499.026611328125,0.0,5.98312759399414,23.519702911377,0.0
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,82.9552688598633,2.41421365737915,1.33209192752838,1.0,0.0,48.0306434631348,1.35355341434479,0.0,18.4910640716553,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,3.5685338973999,0.0,0.0,2.02333450317383,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.07716023921967,0.0,0.0,0.511667251586914,3.32192802429199,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307398974895,20.2299995422363,0.0,0.0,-0.00744548672810197,0.0,0.0,0.0,-0.000602977932430804,0.0,0.0,0.0,0.0,0.0,0.0,-2.09808786166832e-05,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.888073801994324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,2.0,5.77446889877319,0.0,0.0,4.33209180831909,0.0,0.0,136.439117431641,0.0,3.33209204673767,2.0,115.504119873047,0.0,4.12132024765015,2.33209204673767,0.0
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InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.288675129413605,154.640029907227,2.80806040763855,1.0,2.0,0.0,104.504852294922,1.92166829109192,0.0,25.5056571960449,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,4.32246208190918,0.20412415266037,0.0,2.32544445991516,0.0,0.102062076330185,1.0,0.102062076330185,0.25,0.0,0.0,0.0,2.30940103530884,1.0,0.0,1.24578189849854,0.0,1.0,0.788675129413605,3.58496260643005,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.119878880679607,0.0,0.0,-0.0240364763885736,17.0699996948242,1.0,0.577350258827209,-0.0320155173540115,0.0,0.288675129413605,0.0,-0.00395995611324906,0.0,0.0,0.0,0.0,0.0,0.0,7.25067948224023e-05,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.69539487361908,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,4.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,0.0,186.413360595703,0.0,5.66418409347534,2.0,168.843612670898,0.0,4.99156379699707,4.66418409347534,0.0
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InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,1.65054321289062,657.094848632812,5.55386018753052,19.7346210479736,0.0,0.288675129413605,583.2236328125,5.42530345916748,0.41247895359993,372.110565185547,0.0,3.5458288192749,0.117851130664349,,0.0,0.0,2.83642506599426,0.0,0.0,1.9884181022644,5.89050817489624,0.468372404575348,0.779862940311432,3.11790370941162,0.0,0.539842069149017,0.666666686534882,0.278477877378464,0.0,0.397313922643661,0.466640889644623,0.0134987309575081,0.0,0.0,0.0,2.15514636039734,0.0517628118395805,0.0,1.35291695594788,4.58496236801147,0.00389674794860184,0.0,0.827804267406464,0.443978548049927,2.0,0.137510716915131,0.0,0.0508640855550766,58.0,0.0,0.36079615354538,,,-0.192348569631577,23.7900009155273,,2.20162796974182,0.0727537870407104,0.0,3.45790696144104,0.0,0.00242996960878372,1.0,0.0,,2.0,4.35043954849243,0.0,-0.1904137134552,0.0,185.0,0.0,,,0.0,0.0,98.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,10.0833330154419,5.67623996734619,0.0,0.100592233240604,3.80622839927673,1.70639371871948,4.0,,2.49307489395142,124.040000915527,0.0,,,,0.0277777779847383,0.0277777779847383,0.665699541568756,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,16.0,16.8661212921143,1.0,1.0,13.9115409851074,1.41421353816986,0.0,447.053955078125,0.0,23.4176731109619,1.0,503.501495361328,,9.19023418426514,19.8230819702148,0.0
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.40824830532074,694.975219726562,4.86370325088501,7.0,2.0,0.0,588.495788574219,3.71515321731567,0.0,336.254516601562,0.0,3.04611206054688,0.0,,0.0,0.0,2.14388990402222,2.0,0.0,1.59341299533844,6.72361469268799,0.489636152982712,0.745812296867371,3.94268751144409,0.0,0.551917433738708,1.0,0.235702261328697,0.16666667163372,0.353553384542465,0.542579114437103,0.0,3.86195755004883,0.0,0.0,2.52705764770508,0.0,1.41421353816986,1.8078898191452,4.32192802429199,0.0,0.0,1.06949031352997,0.701020896434784,2.0,0.310875236988068,0.0,0.126679942011833,44.0,0.0,0.0024793182965368,,,-0.000390237284591421,0.0,,0.932625710964203,-0.000219105917494744,0.0,1.22850155830383,0.0,-0.00111130869481713,0.0,0.0,,2.0,1.35230541229248,0.0,0.000260961998719722,0.0,121.0,0.0,,,0.0,0.0,90.0,0.0,6.60350227355957,0.5,,0.0,0.0833333358168602,8.10000038146973,7.41257619857788,0.0,0.117851130664349,4.0,0.0,4.0,,2.28571438789368,486.0,0.0,,,,0.0277777779847383,0.039283711463213,0.835005283355713,0.0,0.0,,0.0,0.0,0.0,4.0,2.0,,0.0,11.0,10.0,0.0,0.5,10.0,0.0,0.0,543.285034179688,0.0,12.0,2.0,579.951843261719,0.0,7.39734125137329,11.0,0.0
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.760079681873322,804.811279296875,4.19837713241577,17.5679664611816,0.0,0.0,608.571533203125,3.87279200553894,0.16666667163372,211.006469726562,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.6337308883667,0.940058887004852,0.504473328590393,3.43887400627136,0.0,0.854308247566223,0.666666686534882,0.516309082508087,0.0,0.0680413842201233,1.04668736457825,0.0,0.0,0.0,0.0,2.8092668056488,0.107142858207226,0.0,1.85577392578125,4.16992521286011,0.0,0.0,0.99654233455658,0.642360031604767,3.0,0.21723484992981,0.0,0.0309294778853655,42.0,0.0,0.0826748162508011,0.0,,-0.0155770406126976,0.0,0.0,1.47827804088593,-0.0213967654854059,0.0,1.55802857875824,0.0,-0.00940181501209736,0.0,0.0,,0.0,2.07593297958374,0.0,-0.0114173162728548,0.0,84.0,0.0,0.0,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,72.0299987792969,0.0,0.0,,,0.0240562614053488,0.0818317085504532,0.553856492042542,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,10.0,32.1382598876953,0.0,1.65096366405487,14.8552122116089,0.0,0.0,593.140625,0.0,23.7104244232178,0.0,647.274169921875,0.0,6.85337114334106,29.4231777191162,0.0
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InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.81649661064148,202.219284057617,3.12589764595032,5.43865299224854,2.0,0.0,112.868125915527,3.02339601516724,0.0,84.0774383544922,0.0,0.942809045314789,0.0,0.0,0.0,0.0,0.942809045314789,1.0,0.0,0.0,4.52360343933105,0.144337564706802,0.0,2.11535501480103,0.0,0.203263133764267,1.0,0.288675129413605,0.25,0.0,0.0294627826660872,0.0,1.0,2.0,0.0,1.58080685138702,0.0,2.30940103530884,0.497890949249268,3.80735492706299,0.0,0.0,0.350577056407928,0.0,0.0,0.0,0.0,0.0,26.0,0.0,0.254677981138229,0.0,0.0,-0.0295709408819675,34.1399993896484,2.0,0.471404522657394,-0.0769086703658104,0.0,0.942809045314789,0.0,-0.0708061456680298,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0499467551708221,0.0,48.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.5,0.0,0.0,0.0,7.0,2.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,6.0,154.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.652755260467529,0.0,0.25,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,4.0,8.54893779754639,0.0,0.5,6.66418409347534,0.0,0.0,206.188735961914,0.0,8.32836818695068,2.0,195.420120239258,0.0,5.86180734634399,4.66418409347534,0.0
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InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.666666686534882,258.468414306641,2.64273452758789,0.0,2.0,0.0,142.002975463867,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.41421365737915,0.603553414344788,0.0,1.95710682868958,0.0,0.0,0.5,0.353553384542465,2.28942847251892,0.0,0.0,0.0,0.0,2.0,0.0,1.56066012382507,0.125,5.65685415267944,0.728553414344788,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.00322314188815653,0.0,0.0,-0.000661304569803178,0.0,0.0,1.33333337306976,-0.00161157094407827,0.0,0.0,0.0,0.000661304569803178,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,195.0,0.0,0.0,0.0,0.0,0.0,0.0,0.600204646587372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,6.0,0.0,1.0,5.0,0.0,2.0,265.777587890625,0.0,6.0,2.0,249.354232788086,0.0,5.154700756073,4.0,0.0
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.288675129413605,240.170623779297,2.8938467502594,0.0,1.0,0.0,58.1336135864258,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,2.0,0.0,0.288675129413605,3.8998122215271,0.227670907974243,0.0,2.20517730712891,0.0,0.176776692271233,0.5,0.20412415266037,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0,1.62030005455017,0.0,1.0,0.901708245277405,3.58496260643005,0.0,0.0,0.495812296867371,0.117851130664349,0.0,0.0,0.0,0.0,26.0,0.0,0.239799708127975,0.0,0.0,-0.177006289362907,26.0300006866455,0.0,0.40824830532074,0.0592698305845261,0.0,0.433012694120407,0.0,-0.00216339901089668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,1.0,29.0,0.0,0.5,0.333333343267441,0.0,0.0,0.144337564706802,4.16666650772095,1.41421353816986,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.979591846466064,195.020004272461,0.0589255653321743,0.0,1.0,0.0,0.0589255653321743,0.0,0.524207830429077,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,7.13445711135864,0.0,0.0,6.99655437469482,0.0,0.0,207.107940673828,0.0,8.21792888641357,2.0,214.032730102539,0.0,4.40577745437622,2.33209204673767,0.0
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%2C1-4H3,0.673540234565735,1364.93688964844,9.26107978820801,29.649133682251,4.0,0.0,1439.69506835938,6.94907760620117,0.136082768440247,1240.61547851562,0.0,5.71924829483032,0.0,,0.0,0.0,4.56478214263916,4.0,0.0,3.42327094078064,12.1161212921143,0.612214744091034,2.07142686843872,6.24940156936646,1.08148372173309,0.859746098518372,1.0,0.28673329949379,0.773526012897491,1.32377338409424,0.95635324716568,0.0,4.28463840484619,0.0,0.0,4.05671739578247,0.0240562614053488,3.97737908363342,2.75565338134766,5.24792766571045,0.0,0.0,1.8116819858551,1.16205608844757,4.0,0.621584832668304,0.0,0.338327020406723,84.0,0.0,0.708250761032104,0.0,,-0.404155343770981,48.9500007629395,,1.85495853424072,-0.0678271874785423,0.0,3.24797606468201,0.0,0.195240318775177,0.0,0.0,,1.0,4.310142993927,0.0,-0.0913306251168251,0.0,806.0,0.0,0.0,,0.0,1.0,347.0,0.0,5.32817316055298,0.5,0.0,0.0,0.0555555559694767,17.0526313781738,7.54479265213013,0.0,0.157134845852852,9.83364868164062,0.0,2.0,,5.47919130325317,1422.05004882812,0.0,0.0,,,0.020833333954215,0.0402469076216221,0.865444719791412,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,26.0,22.4578647613525,0.0,3.53277564048767,21.989107131958,0.0,0.0,978.4990234375,0.0,25.6570148468018,3.0,1075.9560546875,0.0,14.0875759124756,30.3721370697021,0.0
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InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.81649661064148,381.741851806641,3.62589764595032,4.0,4.0,0.0,248.440658569336,3.3650438785553,0.0,185.932998657227,0.0,1.32136726379395,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.666666686534882,6.154700756073,0.333333343267441,0.0,2.91068363189697,0.0,0.16666667163372,0.666666686534882,0.577350258827209,1.62865054607391,0.0,0.333333343267441,0.0,3.26598644256592,2.0,0.0,2.48803377151489,0.0,4.0,0.75,4.0,0.0,0.0,0.333333343267441,0.333333343267441,0.0,0.0,0.0,0.0,30.0,0.0,0.00670999940484762,0.0,0.0,-0.00372301391325891,0.0,0.0,0.577350258827209,0.00121886190026999,0.0,0.333333343267441,0.0,0.000971426081378013,0.0,0.0,0.0,2.0,0.666666686534882,0.0,-0.0045738616026938,0.0,74.0,0.0,0.0,0.0,2.0,0.0,56.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,7.19999980926514,385.0,0.0,0.0,0.0,0.0,0.0,0.0,0.707610785961151,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,8.0,0.0,0.333333343267441,7.0,0.0,0.0,387.452789306641,0.0,8.0,4.0,369.910003662109,0.0,6.56891393661499,5.0,0.0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.942809045314789,803.541687011719,4.60906076431274,16.4316291809082,0.0,0.0,656.758361816406,4.380539894104,0.333333343267441,259.969329833984,0.0,3.42994904518127,0.0,,0.0,0.0,2.10210156440735,0.0,0.0,1.57683420181274,6.31691455841064,0.92061972618103,0.601579308509827,3.23580765724182,0.0,0.738453805446625,0.666666686534882,0.456426292657852,0.0,0.111111111938953,0.889094352722168,0.0,0.0,0.0,0.0,2.56943154335022,0.123809523880482,0.0,1.73962295055389,4.32192802429199,0.0,0.0,0.841646730899811,0.51725047826767,4.0,0.168355166912079,0.0,0.0309523809701204,48.0,0.0,0.181664764881134,,,-0.0240414384752512,40.4599990844727,,2.15380668640137,-0.0577391237020493,0.0,2.17273211479187,0.0,-0.0239803940057755,0.0,0.0,,0.0,3.37359476089478,0.0,-0.0330932587385178,0.0,111.0,0.0,0.0,,0.0,0.0,80.0,0.0,0.333333343267441,0.400000005960464,0.0,0.0,0.0555555559694767,8.10000038146973,5.65685415267944,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,106.040000915527,0.0,0.0,,,0.020833333954215,0.0658794566988945,0.579173505306244,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,26.9744453430176,0.0,3.30192732810974,14.5676584243774,0.0,0.0,558.199890136719,0.0,23.1353168487549,0.0,620.203002929688,0.0,7.72361469268799,30.6225395202637,0.0
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.492799282073975,654.420471191406,4.8256983757019,7.33237028121948,2.0,0.0,529.602111816406,3.92647814750671,0.0,322.82080078125,0.0,2.7419216632843,0.0,,0.0,0.0,2.23016285896301,1.0,0.0,1.4678041934967,6.51650762557983,0.328263133764267,0.788948774337769,3.63202738761902,0.0,0.43341326713562,1.0,0.25,0.16666667163372,0.260110020637512,0.39789667725563,0.0,3.11784672737122,0.0,0.0,2.39980983734131,0.0,1.54438960552216,1.39897406101227,4.32192802429199,0.0,0.0,0.959148287773132,0.535475373268127,2.0,0.255924791097641,0.0,0.0706728920340538,44.0,,0.0506902299821377,,,-0.025633567944169,12.0299997329712,,0.777317047119141,-0.00412892922759056,0.0,1.21420383453369,0.0,0.0080105010420084,0.0,0.0,,1.0,1.30219197273254,0.0,-0.00626318762078881,0.0,124.0,0.0,,,0.0,,92.0,0.0,4.32963848114014,0.5,,0.0,0.0833333358168602,8.10000038146973,5.67623996734619,0.0,0.142258897423744,4.0,0.0,4.0,,2.65088748931885,439.010009765625,0.0,,,,0.0277777779847383,0.0416666679084301,0.818899035453796,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,10.3599882125854,0.0,0.5,10.3323707580566,0.0,0.0,519.255737304688,,12.498556137085,3.0,551.062561035156,,7.39734125137329,10.3323707580566,0.0
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InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.93403172492981,1353.38110351562,5.32649993896484,5.66418409347534,0.0,0.0,1026.94812011719,5.2898383140564,0.19245009124279,285.347045898438,0.0,4.69813776016235,0.0,0.0,0.0,0.0,4.19731521606445,5.0,0.0,3.73612689971924,6.75318336486816,1.51740801334381,2.39275622367859,4.86395740509033,0.0,2.68967580795288,0.666666686534882,0.764964818954468,0.0,1.64162373542786,3.83268976211548,0.0,0.0,1.0,0.0,4.70677804946899,0.0680413842201233,0.0,3.94280910491943,4.45943164825439,0.0,0.0,3.64862942695618,3.05985927581787,0.0,1.95335066318512,0.0,1.23965048789978,66.0,0.0,0.117957569658756,0.0,0.0,-0.025341572239995,17.0699996948242,1.0,2.16212153434753,-0.0262378212064505,0.0,3.5809805393219,0.0,-0.00696497270837426,0.0,0.0,0.0,0.0,5.53957986831665,0.0,-0.000417841045418754,4.0,126.0,0.0,0.0,0.0,0.0,0.0,101.0,0.0,4.35275268554688,0.400000005960464,0.0,0.0,0.247193872928619,6.50887584686279,13.6409406661987,0.0,0.617830872535706,2.02500009536743,0.0,0.0,0.0,0.816326558589935,619.010009765625,0.0,0.0,0.0,0.0,0.232307806611061,0.503899335861206,0.372053116559982,4.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,16.0,11.7744693756104,0.0,5.29611921310425,13.3320922851562,0.0,0.0,735.814514160156,0.0,20.6641845703125,0.0,905.466735839844,0.0,7.42228507995605,17.3283672332764,0.0
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InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.471404522657394,781.005126953125,3.80453038215637,13.3053512573242,0.0,0.0,546.616271972656,3.23902487754822,0.16666667163372,115.925437927246,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,7.23732328414917,1.76811492443085,0.333333343267441,3.79131126403809,0.0,1.20980381965637,0.333333343267441,0.566946685314178,0.0,0.0833333358168602,1.17874324321747,0.0,0.0,0.0,0.0,3.12278246879578,0.321428567171097,0.0,2.73944735527039,4.0,0.0,0.0,1.00885248184204,0.573866784572601,2.0,0.218217894434929,0.0,0.107142858207226,36.0,0.0,0.0329069122672081,,,-0.00684474408626556,0.0,,1.13807117938995,-0.0162376016378403,0.0,1.04044008255005,0.0,0.00684474408626556,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000215855310671031,0.0,60.0,0.0,,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,88.0199966430664,0.0,,,,0.0277777779847383,0.109108947217464,0.482112199068069,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,94.5161819458008,0.0,1.0,19.3053512573242,0.0,0.0,617.538330078125,0.0,32.6107025146484,0.0,659.08349609375,,5.98312759399414,73.8687896728516,0.0
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.577350258827209,494.404205322266,1.73205077648163,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.1837387084961,0.0,0.0,4.39155054092407,0.0,0.0,1.0,9.41046524047852,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1346120834351,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.031667448580265,0.0,0.0,-0.0237505864351988,0.0,0.0,0.0,0.00791686214506626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.50368195772171,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,335.915985107422,0.0,0.0,31.6977596282959,0.0,0.0,848.63427734375,0.0,334.915985107422,0.0,724.84375,0.0,3.5773503780365,0.0,0.0
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.666666686534882,229.193252563477,2.64273452758789,0.0,0.0,0.0,118.14525604248,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.29235076904297,0.497946888208389,0.0,2.07158923149109,0.0,0.0,0.5,0.435703456401825,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.78220152854919,0.0829925015568733,0.0,0.620096862316132,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.221600770950317,0.0,0.0,-0.0728827565908432,44.0800018310547,0.0,1.33333337306976,-0.110800169408321,0.0,0.0,0.0,0.0728825405240059,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,34.0400009155273,0.0,0.0,0.0,2.0,0.0,0.0,0.534530937671661,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,22.559965133667,0.0,1.0,9.40175247192383,0.0,1.0,243.511444091797,0.0,18.6679725646973,1.0,232.625213623047,0.0,5.154700756073,14.748517036438,0.0
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.577350258827209,433.217864990234,3.78769373893738,3.0,2.0,0.0,296.664611816406,3.37694931030273,0.0,106.41577911377,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,2.0,0.0,0.971404492855072,5.47716236114502,0.359116762876511,0.451184451580048,3.14970850944519,0.0,0.542609035968781,0.333333343267441,0.333333343267441,0.25,0.0,0.43643194437027,0.0,1.41421353816986,0.0,0.0,2.41556549072266,0.0,2.30940103530884,1.32820570468903,4.0,0.0,0.0,0.982658863067627,0.467015862464905,0.0,0.219416096806526,0.0,0.0,36.0,0.0,0.237268537282944,0.0,0.0,-0.104425899684429,21.2600002288818,0.0,0.741581618785858,-0.124974563717842,0.0,1.09341299533844,0.0,0.101698681712151,0.0,0.0,0.0,0.0,1.02022004127502,0.0,0.00906751491129398,0.0,61.0,0.0,0.0,0.0,0.0,1.0,54.0,0.0,0.5,0.25,0.0,0.0,0.0833333358168602,6.125,2.30940103530884,0.0,0.16666667163372,2.51999998092651,0.0,0.0,0.0,1.79999995231628,385.019989013672,0.0,0.0,1.0,0.0,0.0340206921100616,0.0680413842201233,0.835808515548706,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,9.13445663452148,0.0,0.5,8.99655437469482,0.0,0.0,346.684783935547,0.0,11.660737991333,4.0,364.844573974609,0.0,5.98312759399414,7.88583660125732,0.0
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,3.12132024765015,673.202880859375,3.70710682868958,9.49855613708496,5.0,0.70710676908493,352.305419921875,5.29809713363647,0.0,373.756896972656,0.0,1.06066012382507,0.0,0.0,0.0,0.0,1.5909903049469,1.0,0.0,0.0,7.28445720672607,0.9112309217453,0.0,3.49578189849854,0.0,2.78838777542114,1.0,2.61113691329956,3.29876971244812,0.0,1.90450417995453,0.557677507400513,2.5,0.0,0.0,4.72601795196533,0.0,0.0,0.985945522785187,4.16992521286011,0.0,5.77350282669067,1.3668464422226,0.0,0.0,0.0,0.5,0.0,42.0,0.0,0.0251940470188856,0.0,0.0,-0.00602218974381685,26.0200004577637,0.0,1.06066012382507,-0.00643761642277241,0.0,3.5355339050293,0.0,-0.000122557787108235,2.0,0.0,0.0,0.0,2.65165042877197,0.0,-1.46594538819045e-05,1.0,88.0,0.0,0.0,0.0,0.0,0.0,52.0,1.0,0.0,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.31952667236328,2.0,0.0,0.0,8.0,657.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.966265261173248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.0,9.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,493.097991943359,1.0,13.498556137085,5.0,513.050903320312,0.0,7.707106590271,6.16618537902832,0.0
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.606493055820465,665.341796875,5.27438688278198,10.9925518035889,1.0,0.0,586.152709960938,4.23293828964233,0.117851130664349,319.019897460938,0.0,3.57280492782593,0.0,,0.0,0.0,2.45243382453918,0.0,0.0,1.80933880805969,6.07311105728149,0.392601042985916,0.996030151844025,3.09839057922363,0.0,0.415612012147903,1.0,0.219700336456299,0.0,0.336787670850754,0.392622888088226,0.0,0.961124539375305,0.0,0.0,2.04913735389709,0.0152145158499479,1.04004192352295,1.33986151218414,4.45943164825439,0.0,0.0,0.767520546913147,0.462006390094757,3.0,0.165331438183784,0.0,0.0492044426500797,50.0,0.0,0.351640582084656,,,-0.154692515730858,46.5299987792969,,1.51372230052948,-0.0545608550310135,0.0,1.93947446346283,0.0,0.0967643857002258,0.0,0.0,,1.0,2.29637384414673,0.0,-0.113830149173737,0.0,154.0,0.0,,,1.0,0.0,101.0,0.0,2.94168281555176,0.5,,0.0,0.0680413842201233,9.09090900421143,7.06555128097534,0.0,0.164266422390938,4.13265323638916,0.0,3.0,,2.21453285217285,251.029998779297,0.0,,,,0.0240562614053488,0.0344681032001972,0.876560807228088,0.0,0.16666667163372,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,14.0,13.3234071731567,0.0,1.65096366405487,12.3283681869507,0.0,1.0,477.889282226562,0.0,15.6604595184326,0.0,527.120422363281,,8.26758480072021,16.7670211791992,0.0
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InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.760079681873322,663.194458007812,4.19837713241577,4.0,3.0,0.0,510.820190429688,3.87279200553894,0.16666667163372,182.159240722656,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.23205089569092,0.790402293205261,0.504473328590393,3.23803377151489,0.0,0.711787641048431,0.666666686534882,0.455341815948486,0.766309440135956,0.0680413842201233,0.838514804840088,0.0,3.47938084602356,0.0,0.0,2.58771324157715,0.0833333358168602,4.44149208068848,1.66241073608398,4.16992521286011,0.0,0.0,0.891346037387848,0.562731385231018,3.0,0.186004236340523,0.0,0.0240562614053488,42.0,0.0,0.00474509876221418,,,-0.000931941729504615,0.0,,1.47827804088593,-0.00120459171012044,0.0,1.55802857875824,0.0,-0.00050750479567796,0.0,0.0,,3.0,2.07593297958374,0.0,-0.000665234925691038,0.0,84.0,0.0,,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,369.0,0.0,,,,0.0240562614053488,0.0721687823534012,0.550435662269592,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,,0.0,10.0,9.0,0.0,1.65096366405487,9.0,0.0,0.0,487.7451171875,0.0,12.0,3.0,525.672973632812,0.0,6.85337114334106,10.0,0.0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.696923434734344,320.116241455078,4.16390228271484,5.33209180831909,2.0,0.0,240.626846313477,3.48461723327637,0.0,179.935165405273,0.0,1.93373966217041,0.0,0.0,0.0,1.0,0.821975290775299,1.0,0.0,0.686886727809906,5.88541078567505,0.234708055853844,0.235702261328697,2.95679569244385,0.0,0.127031445503235,1.0,0.456360816955566,0.721124768257141,0.0,0.135305806994438,0.0,2.21041893959045,1.0,0.0,2.22801089286804,0.0,2.57512259483337,0.725592255592346,4.16992521286011,0.0,0.0,0.307725459337234,0.198287114500999,0.0,0.0680413842201233,0.0,0.0,34.0,0.0,0.272491365671158,0.0,0.0,-0.18455383181572,26.2999992370605,1.0,0.78147441148758,0.077339380979538,0.0,0.488641947507858,0.0,-0.0248608682304621,0.0,0.0,0.0,0.0,0.638071179389954,0.0,-0.00335005484521389,1.0,104.0,0.0,0.0,0.0,1.0,0.0,74.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0,9.0,2.37841415405273,0.0,0.0,4.83950614929199,0.0,0.0,0.0,5.87755107879639,328.019989013672,0.0,0.0,1.0,0.0,0.0,0.0,0.785598278045654,1.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,7.0,10.5489377975464,0.0,0.333333343267441,8.99627590179443,0.0,2.0,322.956390380859,0.0,10.7707452774048,3.0,311.298675537109,0.0,7.27602100372314,8.66045951843262,0.0
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.40824830532074,321.548858642578,4.77005577087402,6.66418409347534,2.0,0.0,262.498748779297,3.59673547744751,0.0,217.366500854492,0.0,1.88502776622772,0.0,0.0,0.0,0.0,1.15613925457001,5.0,0.0,0.692513883113861,6.8520302772522,0.0589255653321743,0.40129292011261,3.90403032302856,0.0,0.0416666679084301,1.0,0.0833333358168602,0.125,0.216506347060204,0.0294627826660872,0.0,2.83101272583008,1.0,0.0,2.40070343017578,0.0,0.755928933620453,1.30321621894836,4.32192802429199,0.0,0.0,0.744736313819885,0.40160807967186,0.0,0.180117547512054,0.0,0.0869001746177673,36.0,0.0,0.270854264497757,0.0,0.0,-0.165358111262321,26.2999992370605,1.0,0.288675129413605,0.0505840219557285,0.0,0.20412415266037,0.0,-0.0157026406377554,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.00452675018459558,0.0,158.0,0.0,0.0,0.0,0.0,0.0,111.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,10.0,1.34123075008392,0.0,0.0,7.11111116409302,0.0,0.0,0.0,9.14285755157471,535.02001953125,0.0,0.0,1.0,0.0,0.0,0.0,0.834520995616913,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,7.0,11.5489377975464,0.0,0.0,9.99627590179443,0.0,1.0,359.117279052734,0.0,10.7707452774048,3.0,339.638153076172,0.0,7.81999111175537,7.66418409347534,0.0
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,1.0,599.397521972656,5.60906076431274,12.9891061782837,0.0,0.0,512.763977050781,5.16289377212524,0.333333343267441,282.708404541016,0.0,3.70211458206177,0.0,,0.0,0.0,2.47831320762634,0.0,0.0,1.65307700634003,5.83682155609131,0.379914999008179,1.18122553825378,2.99887752532959,0.0,0.32599276304245,0.75,0.223606795072556,0.0,0.829344630241394,0.261677622795105,0.0,0.0,0.0,0.0,2.03061723709106,0.0248451996594667,0.0,1.27134621143341,4.58496236801147,0.0,0.0,0.696064651012421,0.407782405614853,2.0,0.174396336078644,0.0,0.0627942606806755,56.0,0.0,0.114684239029884,,,0.00378092029131949,68.2799987792969,,2.0808801651001,-0.0181348770856857,0.0,2.0483078956604,0.0,0.00140373723115772,0.0,0.0,,0.0,1.94267082214355,0.0,-0.0100824106484652,0.0,206.0,0.0,,,0.0,0.0,126.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,10.0833330154419,5.65685415267944,0.0,0.096225045621395,4.296875,0.0,4.0,,2.77777767181396,124.059997558594,0.0,,,,0.0277777779847383,0.0248451996594667,0.52228045463562,0.0,1.30139529705048,,0.0,0.0,0.200000002980232,6.0,0.0,,0.0,15.0,15.8178520202637,0.0,0.333333343267441,14.5462341308594,0.0,0.0,423.609893798828,0.0,19.5420475006104,0.0,473.367034912109,0.0,9.13782787322998,18.321475982666,0.0
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InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.20412415266037,567.427673339844,5.43185186386108,7.66418409347534,1.0,0.0,466.389068603516,3.99981784820557,0.0,316.722625732422,0.0,2.94067072868347,0.0,,0.0,0.0,2.15882754325867,3.0,0.0,1.57320654392242,6.91631984710693,0.126679942011833,0.78147441148758,4.11058950424194,0.0,0.157617628574371,1.0,0.0680413842201233,0.0,0.450523793697357,0.147793263196945,0.0,1.9369683265686,0.0,0.0,2.51506757736206,0.0,0.200000002980232,1.50982487201691,4.45943164825439,0.0,0.0,0.851077735424042,0.516910076141357,1.0,0.228993713855743,0.0,0.117089278995991,46.0,0.0,0.142325967550278,,,-0.0705810636281967,9.22999954223633,,0.433012694120407,-0.0114163802936673,0.0,0.61237245798111,0.0,0.00818302296102047,0.0,0.0,,0.0,0.649519026279449,0.0,0.00234811566770077,0.0,182.0,0.0,,,0.0,0.0,135.0,0.0,10.0198783874512,0.5,,0.0,0.102062076330185,9.09090900421143,3.94154000282288,0.0,0.0721687823534012,5.625,0.0,5.0,,3.78698229789734,515.010009765625,0.0,,,,0.0320750139653683,0.0130945695564151,0.927399158477783,0.0,0.0,,0.0,0.0,0.0,6.0,2.0,,0.0,10.0,11.7744693756104,0.0,0.0,11.6641836166382,0.0,0.0,498.759460449219,0.0,12.9962759017944,2.0,514.868774414062,,7.94131135940552,10.9962759017944,0.0
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InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,1.20511829853058,704.638000488281,6.01974439620972,19.4236030578613,0.0,0.0,640.5087890625,5.70230436325073,0.398974478244781,394.561065673828,0.0,4.07534074783325,0.0,,0.0,0.0,3.05712747573853,0.0,0.0,1.92928433418274,6.20668458938599,0.478860557079315,1.22185516357422,3.13915109634399,0.0,0.469695717096329,0.75,0.278170645236969,0.0,0.868330419063568,0.408507853746414,0.0,0.0,0.0,0.0,2.18723678588867,0.0398475527763367,0.0,1.36651206016541,4.70043992996216,0.0,0.0,0.779776215553284,0.430139660835266,3.0,0.186881586909294,0.0,0.0674854218959808,62.0,0.0,0.184786841273308,,,0.0112488958984613,88.5100021362305,,2.486496925354,-0.0279140081256628,0.0,3.18600940704346,0.0,-0.0653604194521904,0.0,0.0,,0.0,3.51411080360413,0.0,-0.0164732709527016,0.0,246.0,0.0,,,0.0,0.0,135.0,0.0,1.65096366405487,0.428571432828903,,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,133.070007324219,0.0,,,,0.0240562614053488,0.0322748608887196,0.552248597145081,0.0,2.19557762145996,,0.0,0.0,0.200000002980232,6.0,0.0,,0.0,18.0,17.592321395874,0.0,1.65096366405487,15.8783264160156,0.0,0.0,470.041442871094,0.0,22.2062301635742,0.0,534.813110351562,0.0,10.0080718994141,22.5391273498535,0.0
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.52578341960907,678.915405273438,5.29122352600098,12.7670211791992,1.0,0.0,622.16748046875,4.12667608261108,0.19245009124279,336.411285400391,0.0,3.68572473526001,0.0,,0.0,0.0,2.70473051071167,0.0,0.0,1.62027525901794,6.07311105728149,0.429475396871567,0.786432921886444,3.10437345504761,0.0,0.478892982006073,1.0,0.198160603642464,0.0,0.406526267528534,0.424698114395142,0.0,0.961124539375305,0.0,0.0,2.015958070755,0.0318100564181805,1.04004192352295,1.3770934343338,4.45943164825439,0.0,0.0,0.799119412899017,0.425785154104233,3.0,0.150117918848991,0.0,0.0575552992522717,50.0,0.0,0.355402946472168,,,-0.1446892619133,46.5299987792969,,1.63915002346039,-0.0412480942904949,0.0,2.42161870002747,0.0,0.0059525347314775,0.0,0.0,,1.0,2.66466617584229,0.0,-0.0751284211874008,0.0,150.0,0.0,,,1.0,0.0,97.0,0.0,3.14734530448914,0.5,,0.0,0.0680413842201233,9.09090900421143,6.23320865631104,0.0,0.164266422390938,4.13265323638916,0.0,3.0,,1.9753086566925,251.029998779297,0.0,,,,0.0240562614053488,0.0344681032001972,0.839766204357147,0.0,0.25,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,15.0,13.3234071731567,0.0,2.38110160827637,12.3283681869507,0.0,1.0,482.715423583984,0.0,15.6604595184326,0.0,534.674194335938,,8.26758480072021,18.0991134643555,0.0
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,516.010498046875,6.41421365737915,9.16618537902832,1.0,0.0,467.214233398438,4.1819806098938,0.0,413.832092285156,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.73743689060211,10.0,0.0,1.10355341434479,9.01828098297119,0.0,0.691941738128662,5.78426694869995,0.0,0.0,1.0,0.0,0.0,0.426776707172394,0.0,0.0,2.24067330360413,0.0,0.0,3.73654103279114,0.0,0.0,2.39213347434998,4.70043992996216,0.0,0.0,1.51471710205078,0.946066737174988,0.0,0.580581843852997,0.0,0.348033368587494,46.0,0.0,0.09846381098032,0.0,0.0,-0.0162158533930779,23.7900009155273,0.0,0.0,-0.0282709784805775,0.0,0.0,0.0,-0.00442190608009696,0.0,0.0,0.0,0.0,0.0,0.0,-0.00031278096139431,0.0,364.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,17.1586456298828,0.5,0.0,0.0,0.0,13.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,12.0,1069.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.597507238388062,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,10.0,13.3599882125854,1.0,0.0,12.1661853790283,0.0,0.0,577.542541503906,0.0,11.1661853790283,1.0,554.667053222656,1.0,9.7781744003296,10.1661853790283,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.5,409.316162109375,4.30453062057495,6.49455308914185,0.0,0.0,301.99365234375,3.6421070098877,0.16666667163372,126.101943969727,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,4.65046167373657,0.189957499504089,0.451184451580048,2.49943876266479,0.0,0.16965363919735,0.666666686534882,0.111803397536278,0.0,0.235702261328697,0.12663833796978,0.0,0.0,0.0,0.0,1.59265899658203,0.0124225998297334,0.0,0.967012107372284,4.16992521286011,0.0,0.0,0.549710214138031,0.312413334846497,1.0,0.0692608058452606,0.0,0.0234242789447308,40.0,,0.0571355521678925,,,0.000768145197071135,34.1399993896484,,1.04044008255005,-0.0163359250873327,0.0,1.05473780632019,0.0,-0.0120759401470423,0.0,0.0,,0.0,1.04044008255005,0.0,-0.000895114382728934,0.0,88.0,0.0,,,0.0,,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,3.04182171821594,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,124.029998779297,0.0,,,,0.0320750139653683,0.0143443830311298,0.487287044525146,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,9.0,10.9089260101318,0.0,0.0,10.2731170654297,0.0,0.0,326.585784912109,,12.7710237503052,0.0,350.343994140625,,6.69023466110229,10.660737991333,0.0
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.33915197849274,432.374176025391,3.50403594970703,2.0,3.0,0.20412415266037,310.646331787109,3.49683523178101,0.696923434734344,57.6082992553711,0.0,2.47417974472046,0.20412415266037,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,5.6019139289856,1.42323648929596,0.0,2.7056577205658,0.0,0.490902841091156,1.0,0.738465249538422,1.94416129589081,0.0,0.120601132512093,0.0645497217774391,1.94196712970734,0.0,1.0,2.44656038284302,0.3379867374897,2.55577230453491,1.41644489765167,4.0,0.0645497217774391,2.37841415405273,0.16666667163372,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0841188654303551,0.0,0.0,-0.0306092798709869,20.2299995422363,0.0,2.93712306022644,-0.0112728346139193,0.0,1.63299322128296,0.0,-8.96886267582886e-05,1.0,0.0,0.0,0.0,0.40824830532074,0.0,-8.76298727234825e-05,2.0,62.0,0.0,0.0,0.0,0.0,0.0,41.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.5,0.0,0.0,2.51999998092651,1.0,0.0,0.0,2.22222232818604,305.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.788205206394196,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,9.0,8.77446937561035,1.0,0.0,7.33209180831909,1.0,0.0,341.209716796875,0.0,10.9962759017944,3.0,349.527862548828,0.0,6.78445720672607,9.99627590179443,0.0
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.35082602500916,1884.35693359375,7.48443508148193,38.6536483764648,3.0,0.0680413842201233,2085.41870117188,6.53431987762451,0.70412415266037,1581.49328613281,0.0,5.59839677810669,0.144337564706802,0.0,0.0,0.0,4.94639730453491,3.0,0.0,2.32439947128296,10.2650566101074,1.84601128101349,1.78029310703278,5.77244710922241,0.0,2.50292420387268,999.0009765625,0.741279900074005,0.655185341835022,0.470672875642776,2.28084921836853,0.0510310381650925,3.62324571609497,3.0,0.0,4.32136821746826,0.247892439365387,3.44513130187988,3.25481605529785,5.08746290206909,0.0462905988097191,1.19055080413818,2.14066171646118,1.04178655147552,0.0,0.636799693107605,0.0,0.135735049843788,78.0,0.0,0.345757186412811,0.0,0.0,-0.207821100950241,100.099998474121,0.0,3.90695214271545,0.177105411887169,0.5,7.42279386520386,0.0,-0.282187759876251,1.0,0.0,0.0,0.0,7.93607807159424,0.0,0.139753714203835,1.0,16000000000.0,0.0,2.0,1.0,0.0,0.0,1935228928.0,1.0,1.31037068367004,0.999000012874603,0.0,0.0,0.0481125228106976,17.0,4.22385740280151,0.0,0.206136032938957,6.80529308319092,1.65096366405487,0.0,0.0,3.0625,817.059997558594,0.0,0.0,0.0,0.0,0.0125000001862645,0.0369551926851273,,1.0,0.25,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,29.0,28.0604515075684,0.0,2.67269611358643,18.9987106323242,3.03934264183044,2.0,1152.291015625,0.0,29.6904029846191,3.0,1327.97204589844,0.0,12.3449354171753,35.9934196472168,0.0
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InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,125.042137145996,2.41421365737915,8.71275329589844,0.0,0.0,74.689338684082,1.35355341434479,0.0,28.1061096191406,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,1.0,0.0,0.0,4.12959432601929,0.0,0.0,2.19801902770996,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0765768289566,0.0,0.0,0.534522473812103,3.32192802429199,0.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,0.0,0.0,0.0113530382514,0.0,0.0,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.0,0.0,0.0198230687528849,0.0,20.0,0.0,0.0,0.0,2.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,44.0200004577637,0.0,0.0,0.0,2.0,0.0,0.0,0.922166585922241,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,1.0,206.063125610352,0.0,6.90347480773926,1.0,174.897933959961,0.0,4.12132024765015,5.90347480773926,0.0
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.909242510795593,806.11376953125,5.64706563949585,15.2093982696533,2.0,0.0,735.420654296875,4.9724817276001,0.232307806611061,458.888580322266,0.0,3.7779233455658,0.0,,0.0,0.0,2.89228701591492,0.0,0.0,1.73592889308929,6.99576091766357,0.570359647274017,1.13298404216766,3.52813720703125,0.0,0.611829042434692,0.75,0.306821972131729,0.142857149243355,0.607878863811493,0.499862968921661,0.0,1.73205077648163,1.0,0.0,2.43926572799683,0.0480966828763485,2.63586664199829,1.58419382572174,4.58496236801147,0.0,0.0,0.93613600730896,0.494468659162521,3.0,0.246500313282013,0.0,0.111205689609051,56.0,0.0,0.334244310855865,,,-0.120324537158012,46.5299987792969,,1.93399572372437,-0.0198374856263399,0.0,2.79964995384216,0.0,-0.0936195105314255,0.0,0.0,,1.0,2.8740599155426,0.0,0.104990802705288,0.0,197.0,0.0,,,0.0,0.0,122.0,0.0,1.65096366405487,0.428571432828903,,0.0,0.0680413842201233,10.0833330154419,6.83080291748047,0.0,0.155437618494034,4.296875,0.0,3.0,,2.49307489395142,352.029998779297,0.0,,,,0.0240562614053488,0.0326073467731476,0.74851781129837,0.0,0.25,,0.40824830532074,0.0,0.0,6.0,0.0,,0.0,16.0,14.3234071731567,0.0,3.14734530448914,13.3283681869507,0.0,0.0,560.180541992188,0.0,17.9925518035889,1.0,621.234375,,9.13782787322998,18.3246440887451,0.0
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InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.811611413955688,1172.68969726562,7.7708568572998,21.2056732177734,0.0,0.0,1072.47143554688,6.64261770248413,0.19245009124279,814.431091308594,0.0,5.33859014511108,0.0,,0.0,0.0,4.31372308731079,0.0,0.0,3.08332085609436,8.45986270904541,0.459655255079269,1.59447717666626,4.82401323318481,0.0,0.52942305803299,0.800000011920929,0.246426552534103,0.0,0.992761492729187,0.504244685173035,0.0,0.0,1.0,0.0,3.21972107887268,0.0306620299816132,0.0,2.07771754264832,5.0,0.0,0.0,1.29680478572845,0.783696174621582,3.0,0.284300923347473,0.0,0.144257128238678,78.0,0.0,0.308171808719635,,,-0.16556915640831,46.5299987792969,,1.87561523914337,0.0665507242083549,0.0,2.97497844696045,0.0,-0.130318507552147,0.0,0.0,,1.0,3.57279539108276,0.0,0.0945027992129326,0.0,459.0,0.0,,,0.0,0.0,238.0,0.0,10.1548261642456,0.444444447755814,,0.0,0.185395404696465,12.4567470550537,11.4499855041504,0.0,0.203614637255669,6.07438039779663,0.0,9.0,,3.49519896507263,489.029998779297,0.0,,,,0.0598527938127518,0.0394060574471951,0.331647902727127,0.0,0.25,,0.70710676908493,0.0,0.0,11.0,0.0,,0.0,21.0,18.3234062194824,0.0,3.14734530448914,18.3283672332764,0.0,1.0,821.005004882812,0.0,24.7670211791992,0.0,919.78564453125,0.0,11.3804693222046,24.3209190368652,0.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.333333343267441,660.2373046875,4.46632671356201,4.33209180831909,0.0,0.0,429.914581298828,3.73552012443542,0.0833333358168602,172.57861328125,0.0,3.21632647514343,0.0,,0.0,0.0,2.68676519393921,2.0,0.0,1.77903914451599,5.13186311721802,0.383061289787292,0.93685632944107,3.17370295524597,0.0,0.517322719097137,0.333333343267441,0.160987630486488,0.0,0.560395419597626,0.391456961631775,0.0,0.0,0.0,0.0,2.20618438720703,0.0240562614053488,0.0,1.6015739440918,4.16992521286011,0.0,0.0,1.12212014198303,0.609799146652222,2.0,0.268060028553009,0.0,0.133440062403679,46.0,0.0,0.145050957798958,,,-0.0684775412082672,13.1400003433228,,0.942809045314789,-0.00928083527833223,0.0,1.5,0.0,0.00477154599502683,0.0,0.0,,1.0,1.41421353816986,0.0,0.000461352872662246,0.0,79.0,0.117851130664349,,,0.0,0.0,70.0,0.0,6.86171770095825,0.25,,0.0,0.25,5.76000022888184,6.6689920425415,0.0,0.294627815485001,2.31952667236328,0.0,4.0,,0.996539771556854,252.009994506836,0.0510310381650925,,,,0.0867033451795578,0.0820131227374077,0.669159293174744,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,9.0,9.77446937561035,0.0,1.0,10.6641836166382,0.0,0.0,446.05419921875,0.0,13.9962759017944,1.0,506.601531982422,,6.10444784164429,9.66418361663818,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.577350258827209,478.589752197266,3.78769373893738,2.16618514060974,1.0,0.0,320.166900634766,3.3650438785553,0.0,85.6713714599609,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.88675117492676,0.303561210632324,0.333333343267441,2.61004233360291,0.0,0.239411175251007,0.666666686534882,0.262891709804535,0.0,0.0,0.286372244358063,0.0,1.63299322128296,0.0,0.0,1.91068363189697,0.0,1.0,1.07735025882721,4.0,0.0,0.0,0.566452920436859,0.414672315120697,2.0,0.087630569934845,0.0,0.0,36.0,,0.0168173983693123,,,-0.00572856608778238,26.0200004577637,,0.81649661064148,-0.0038037549238652,0.0,0.760079681873322,0.0,-0.000120649856398813,0.0,0.0,,1.0,1.13807117938995,0.0,0.00435938173905015,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,233.009994506836,0.0,,,,0.0277777779847383,0.0438152849674225,0.538893818855286,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,7.0,8.35998821258545,0.0,0.333333343267441,8.16618537902832,0.0,0.0,381.779815673828,1.0,10.3323707580566,1.0,402.901947021484,,5.98312759399414,7.33237028121948,0.0
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InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.788675129413605,653.701843261719,4.69837713241577,7.99655437469482,1.0,0.0,523.302856445312,4.27587413787842,0.16666667163372,284.541778564453,0.0,2.91976571083069,0.0,,0.0,0.0,2.08652830123901,0.0,0.0,1.57210290431976,5.79499959945679,0.428652435541153,0.603098630905151,3.06416654586792,0.0,0.401548266410828,0.666666686534882,0.281620442867279,0.0,0.328532844781876,0.392436563968658,0.0,1.09204828739166,1.0,0.0,2.18164896965027,0.0340206921100616,1.5,1.29315364360809,4.32192802429199,0.0,0.0,0.757660746574402,0.455443143844604,2.0,0.141496062278748,0.0,0.0586770139634609,46.0,0.0,0.138882786035538,,,-0.0349896587431431,43.0900001525879,,1.38960480690002,-0.027365155518055,0.0,1.52280783653259,0.0,0.00495337741449475,0.0,0.0,,1.0,1.98179233074188,0.0,-0.0306391548365355,0.0,117.0,0.0,,,0.0,0.0,80.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,6.4474196434021,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,271.019989013672,0.0,,,,0.0277777779847383,0.0299263969063759,0.743230164051056,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,11.1344566345215,0.0,1.65096366405487,10.4982776641846,0.0,0.0,485.870361328125,1.0,13.9965543746948,1.0,527.351806640625,,7.56047773361206,11.9965543746948,0.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.6910440325737,737.0263671875,5.73638200759888,11.8266448974609,1.0,0.0,642.913269042969,4.78591108322144,0.117851130664349,414.201385498047,0.0,3.60926818847656,0.0,,0.0,0.0,2.54594278335571,1.0,0.0,1.79513692855835,6.91035461425781,0.352952837944031,1.08662402629852,3.76407265663147,0.0,0.357405811548233,1.0,0.221225038170815,0.0,0.424757897853851,0.359788745641708,0.0,1.28268933296204,1.0,0.0,2.34247875213623,0.0138888889923692,0.685006737709045,1.42181777954102,4.58496236801147,0.0,0.0,0.83363002538681,0.517934501171112,2.0,0.210588991641998,0.0,0.0745145007967949,54.0,,0.287610024213791,,,-0.189837872982025,52.3199996948242,,1.42846834659576,0.0801753774285316,0.0,1.72322940826416,0.0,-0.0148130692541599,0.0,0.0,,1.0,2.0198929309845,0.0,-0.0068562775850296,0.0,211.0,0.0,,,0.0,,140.0,0.0,3.83851957321167,0.5,,0.0,0.0833333358168602,10.0833330154419,7.73231601715088,0.0,0.131445854902267,4.88888883590698,0.0,4.0,,3.11418676376343,397.029998779297,0.0,,,,0.0277777779847383,0.0299263969063759,0.910414338111877,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,14.0,13.9089260101318,0.0,1.31037068367004,13.1624612808228,0.0,1.0,554.621887207031,1.0,17.1031150817871,2.0,599.886474609375,,8.97469139099121,15.9928302764893,0.0
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.902368903160095,813.698608398438,5.64706563949585,18.2086448669434,0.0,0.0,718.919677734375,4.96276092529297,0.284517794847488,399.850280761719,0.0,3.87022233009338,0.0,,0.0,0.0,2.6262321472168,0.0,0.0,1.93356513977051,6.61525297164917,0.685956537723541,1.26579093933105,3.41811323165894,0.0,0.63110363483429,1.0,0.358800143003464,0.0,0.419323533773422,0.642725229263306,0.0,0.0,0.0,0.0,2.48797702789307,0.0669770687818527,0.0,1.66157364845276,4.58496236801147,0.0,0.0,0.897115290164948,0.55580198764801,3.0,0.243003889918327,0.0,0.0578331165015697,56.0,0.0,0.223125174641609,,,-0.0529836043715477,51.2099990844727,,2.06622362136841,0.0025620695669204,0.0,2.33734011650085,0.0,-0.0273873843252659,0.0,0.0,,1.0,2.81630682945251,0.0,-0.0240137260407209,0.0,195.0,0.0,,,1.0,0.0,112.0,0.0,2.62074136734009,0.5,,0.0,0.0680413842201233,10.0833330154419,7.48569059371948,0.0,0.155437618494034,4.296875,0.0,3.0,,2.49307489395142,124.050003051758,0.0,,,,0.0240562614053488,0.0519244112074375,0.756662487983704,0.0,0.721124768257141,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,22.3961486816406,0.0,1.65096366405487,15.5569467544556,0.0,1.0,562.629028320312,0.0,22.0065898895264,0.0,632.089904785156,0.0,9.13782787322998,24.1801338195801,0.0
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-1,0.5,450.459320068359,4.30453062057495,6.32836771011353,0.0,0.0,335.864044189453,3.6421070098877,0.16666667163372,144.976303100586,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,4.29499959945679,0.130245730280876,0.451184451580048,2.36480784416199,0.0,0.122617043554783,999.0009765625,0.0833333358168602,0.0,0.235702261328697,0.0868304893374443,0.0,0.0,1.0,0.0,1.46808743476868,0.0,0.0,0.891640186309814,4.32192802429199,0.0,0.0,0.506194233894348,0.287289351224899,1.0,0.054755475372076,0.0,0.0130945695564151,40.0,,0.264795362949371,,,-0.138900905847549,40.1300010681152,,1.04044008255005,0.0180205646902323,0.0,1.05473780632019,0.0,-0.010925030335784,0.0,0.0,,0.0,1.04044008255005,0.0,-0.000577134662307799,1.0,9000000512.0,0.0,,,0.0,,820130816.0,0.0,6.08364343643188,0.999000012874603,,0.0,0.102062076330185,10.0,4.74510288238525,0.0,0.0589255653321743,4.76033067703247,0.0,5.0,,3.11111116409302,106.029998779297,0.0,,,,0.0320750139653683,0.0160375069826841,,0.0,0.5,,0.0,0.0,0.0,0.0,5.0,,0.0,9.0,14.2127227783203,0.0,1.0,9.66418361663818,0.0,1.0,357.433959960938,0.0,12.4386529922485,0.0,383.633331298828,,6.69023466110229,10.3283681869507,0.0
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.40824830532074,127.914947509766,2.27005553245544,0.0,2.0,0.0,53.1194877624512,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.86180734634399,0.235702261328697,0.0,2.026038646698,0.0,0.0,0.5,0.235702261328697,0.333333343267441,0.0,0.0,0.0,1.41421353816986,0.0,0.0,1.38553214073181,0.0,1.41421353816986,0.643950521945953,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0270461514592171,0.0,0.0,-0.00855119153857231,26.0200004577637,0.0,0.40824830532074,-0.00479202764108777,0.0,0.0,0.0,-0.000179856477188878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,205.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.603693246841431,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,5.35998821258545,0.0,0.0,4.16618537902832,0.0,0.0,167.088851928711,1.0,4.33237028121948,2.0,146.767623901367,0.0,4.28445720672607,2.16618514060974,0.0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.636082768440247,608.963317871094,5.25321865081787,14.3763866424561,0.0,0.0,533.755615234375,4.36065673828125,0.20412415266037,303.690582275391,0.0,3.34855341911316,0.0,,0.0,0.0,2.62088251113892,0.0,0.0,1.79927670955658,5.55870962142944,0.372172027826309,0.702221035957336,2.94048285484314,0.0,0.41628423333168,0.666666686534882,0.185150861740112,0.0,0.34432190656662,0.34151828289032,0.0,0.0,0.0,0.0,1.93377661705017,0.0322748608887196,0.0,1.26041793823242,4.45943164825439,0.0,0.0,0.753454267978668,0.402285575866699,2.0,0.119209244847298,0.0,0.0405527837574482,50.0,0.0,0.198114588856697,,,-0.0441579595208168,51.2099990844727,,1.48758697509766,0.00398724107071757,0.0,2.22699189186096,0.0,-0.0457524955272675,0.0,0.0,,1.0,2.58764219284058,0.0,-0.0845037698745728,0.0,150.0,0.0,,,1.0,0.0,89.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,9.09090900421143,5.67623996734619,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.21453285217285,146.039993286133,0.0,,,,0.0277777779847383,0.0284601077437401,0.572630226612091,0.0,0.814325273036957,,0.0,0.0,0.0,5.0,0.0,,0.0,14.0,13.6833953857422,0.0,1.0,12.6052093505859,0.0,1.0,438.410339355469,0.0,16.1031150817871,0.0,487.488220214844,,8.26758480072021,16.4911079406738,0.0
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InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,1.09001851081848,1275.64880371094,5.53658103942871,33.0676116943359,1.0,0.0,1187.52648925781,5.180739402771,0.461844056844711,657.121887207031,0.0,4.21390581130981,0.0,,0.0,0.0,2.82970356941223,0.0,0.0,1.69728994369507,8.46462917327881,1.59148192405701,1.07184708118439,4.31564807891846,0.0,1.86304497718811,1.0,0.621367633342743,0.0,0.382597297430038,2.01121258735657,0.0,0.577350258827209,1.0,0.0,3.44222593307495,0.243524208664894,1.91925978660583,2.70807790756226,4.58496236801147,0.0,0.0,1.4663097858429,0.726183891296387,4.0,0.410944193601608,0.0,0.127988070249557,58.0,0.0,0.213363349437714,0.0,,-0.0360704883933067,17.0699996948242,,2.73249387741089,-0.0591859854757786,0.0,3.65220069885254,0.0,-0.0200085733085871,0.0,0.0,,1.0,4.5040488243103,0.0,-0.000469412509119138,0.0,185.0,0.0,0.0,,0.0,0.0,106.0,0.0,1.0,0.5,0.0,0.0,0.0555555559694767,10.0833330154419,5.08567523956299,0.0,0.198741674423218,3.80622839927673,0.0,2.0,,2.04081630706787,157.039993286133,0.0,0.0,,,0.020833333954215,0.0812850072979927,0.830754339694977,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,18.0,35.9127311706543,0.0,5.67623996734619,18.1873035430908,0.0,0.0,839.675109863281,0.0,29.3746089935303,1.0,951.560607910156,0.0,9.30096530914307,47.7518539428711,0.0
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.40824830532074,432.645965576172,5.27005577087402,7.33209180831909,2.0,0.0,360.496765136719,3.95028901100159,0.0,306.642181396484,0.0,2.13502788543701,0.0,0.0,0.0,0.0,1.33291590213776,7.0,0.0,0.817513883113861,7.85799598693848,0.102062076330185,0.489681273698807,4.76478433609009,0.0,0.0721687823534012,0.800000011920929,0.144337564706802,0.111111111938953,0.283756941556931,0.0510310381650925,0.0,3.57028555870056,1.0,0.0,3.21978211402893,0.0,0.70710676908493,1.88239216804504,4.45943164825439,0.0,0.0,1.15427553653717,0.691196084022522,0.0,0.400361090898514,0.0,0.220598042011261,40.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,212.0,0.0,0.0,0.0,0.0,0.0,139.0,0.0,9.33325862884521,0.444444447755814,0.0,0.0,0.0,11.0,2.07099652290344,0.0,0.0,8.10000038146973,0.0,0.0,0.0,10.0,790.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.919630527496338,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,8.0,11.7744693756104,0.0,0.0,10.3320922851562,0.0,0.0,470.746429443359,0.0,10.6641836166382,2.0,451.030609130859,0.0,8.52709770202637,8.33209228515625,0.0
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.705118358135223,618.068481445312,4.71521425247192,10.6565818786621,0.0,0.0,516.705200195312,4.16961240768433,0.232307806611061,269.640167236328,0.0,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,5.20382833480835,0.351003617048264,0.565641164779663,2.77456378936768,0.0,0.361334472894669,0.666666686534882,0.192620202898979,0.0,0.240562617778778,0.282295405864716,0.0,0.0,1.0,0.0,1.86575591564178,0.0347713306546211,0.0,1.1591705083847,4.32192802429199,0.0,0.0,0.673885881900787,0.349902540445328,2.0,0.101720884442329,0.0,0.0325227901339531,46.0,,0.157259330153465,,,-0.0620666518807411,64.3099975585938,,1.49826681613922,0.0165683850646019,0.0,2.17455840110779,0.0,-0.0794019550085068,0.0,0.0,,1.0,2.13370633125305,0.0,0.0469016917049885,0.0,114.0,0.0,,,0.0,,76.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,5.55315780639648,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,1.99111115932465,199.029998779297,0.0,,,,0.0277777779847383,0.0263114888221025,0.617849290370941,0.0,0.25,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,11.9089260101318,0.0,2.38110160827637,10.8303689956665,0.0,1.0,451.836090087891,0.0,14.7159271240234,0.0,495.088043212891,,7.56047773361206,13.9928302764893,0.0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,34.5546264648438,1.91421353816986,0.0,0.0,0.0,13.6344547271729,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.23167061805725,0.0,0.0,0.95845627784729,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.362238019704819,0.0,0.0,0.0912870913743973,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.110649704933167,0.0,0.0,-0.0633222535252571,20.2299995422363,0.0,0.0,0.00563787436112761,0.0,0.0,0.0,0.00235952413640916,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,37.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.766103208065033,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,4.77446889877319,1.0,0.0,3.33209204673767,0.0,0.0,71.0493621826172,0.0,2.33209204673767,1.0,56.3414535522461,0.0,3.41421365737915,1.33209192752838,0.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.607487261295319,713.830993652344,5.75321865081787,15.5414896011353,1.0,0.0,652.102233886719,4.6915545463562,0.19245009124279,444.520233154297,0.0,3.65274381637573,0.0,,0.0,0.0,2.85972309112549,1.0,0.0,1.74069023132324,6.78021812438965,0.355696588754654,0.875942349433899,3.70498728752136,0.0,0.412004142999649,0.75,0.17838516831398,0.0,0.39510440826416,0.386286795139313,0.0,1.19921183586121,1.0,0.0,2.23761916160583,0.0306620299816132,0.766309440135956,1.39939546585083,4.58496236801147,0.0,0.0,0.855097234249115,0.476944953203201,2.0,0.181889340281487,0.0,0.0697719752788544,54.0,,0.332711815834045,,,-0.188510850071907,46.5299987792969,,1.49967288970947,0.0865993350744247,0.0,2.34221935272217,0.0,-0.145152628421783,0.0,0.0,,1.0,2.66876363754272,0.0,0.106863349676132,0.0,201.0,0.0,,,0.0,,127.0,0.0,4.11402320861816,0.428571432828903,,0.0,0.0833333358168602,10.0833330154419,6.5518536567688,0.0,0.131445854902267,4.88888883590698,0.0,4.0,,2.77777767181396,352.029998779297,0.0,,,,0.0277777779847383,0.0263114888221025,0.777278423309326,0.0,0.25,,0.70710676908493,0.0,0.0,5.0,0.0,,0.0,15.0,14.3234071731567,0.0,2.38110160827637,13.3283681869507,0.0,1.0,528.716003417969,0.0,17.434928894043,2.0,576.44873046875,,8.97469139099121,17.6567363739014,0.0
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%2Fs1,3.40596508979797,3247.13940429688,9.6227741241455,33.3320922851562,4.0,0.571975290775299,3408.63134765625,10.1181087493896,0.701981246471405,2788.46508789062,0.0,7.80978631973267,0.161947965621948,0.0,0.0,2.0,5.94824552536011,7.0,0.0,4.10929584503174,14.5432252883911,4.86006927490234,3.61697745323181,8.65949440002441,0.0,8.24303817749023,0.800000011920929,2.67432928085327,2.72879838943481,1.88678872585297,10.6973104476929,0.413262367248535,11.6761655807495,1.0,0.0,8.75002002716064,0.642952680587769,5.27979898452759,6.69780969619751,5.39231729507446,0.155502110719681,5.53277540206909,5.34629487991333,3.58375120162964,0.0,2.90827965736389,0.825481832027435,1.51866102218628,114.0,0.0,0.0759923309087753,0.0,0.0,-0.0219053737819195,20.2299995422363,0.0,6.01308012008667,-0.0146848103031516,0.0,9.6026554107666,0.0,0.00042645403300412,3.0,0.0,0.0,1.0,12.3006086349487,0.0,-0.00877075642347336,3.0,856.0,0.0,0.0,0.0,1.0,0.0,311.0,2.0,8.20534992218018,0.444444447755814,0.0,0.0,0.0991435572504997,17.3553714752197,9.32338905334473,0.0,0.406962960958481,5.8938775062561,8.48597717285156,0.0,0.0,3.34710741043091,2716.01000976562,0.0,0.0,0.0,0.0,0.0926977023482323,0.369528621435165,0.831937789916992,2.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,1.0,0.0,38.0,21.7744693756104,0.0,1.65096366405487,22.3320922851562,4.01156044006348,2.0,1800.93994140625,0.0,35.9962768554688,4.0,2149.39819335938,0.0,15.8889055252075,38.6641845703125,0.0
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InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,233.878387451172,3.0,0.0,0.0,0.0,116.939193725586,2.12132024765015,0.0,0.0,0.0,1.5,0.0,,0.0,0.0,1.06066012382507,0.0,0.0,0.75,3.46410155296326,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.666666686534882,3.58496260643005,0.0,0.0,0.38490018248558,0.222222223877907,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,27.0,0.0,,,0.0,,36.0,0.0,9.1254653930664,0.0,,0.0,0.125,4.16666650772095,0.0,0.0,0.0,2.22222232818604,0.0,6.0,,1.33333337306976,114.0,0.0,,,,0.0370370373129845,0.0,0.282414197921753,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,3.0,6.0,0.0,0.0,6.0,0.0,0.0,233.878387451172,0.0,6.0,0.0,233.878387451172,,4.24264049530029,3.0,0.0
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,1282.87463378906,4.60906076431274,154.064392089844,0.0,0.0,1084.181640625,4.39026069641113,0.272165536880493,494.115631103516,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,9.4937973022461,1.43194711208344,0.69780433177948,4.82424879074097,0.0,2.99095296859741,0.666666686534882,0.95017522573471,0.0,0.111111111938953,2.79625225067139,0.0,0.0,0.0,0.0,4.34239101409912,0.12677313387394,0.0,2.64847993850708,4.32192802429199,0.0,0.0,2.79326272010803,0.736177682876587,4.0,0.70320862531662,0.0,0.0365962535142899,48.0,0.0,0.114106245338917,,,-0.0149421878159046,20.2299995422363,,2.00613451004028,-0.0450074598193169,0.0,2.69851565361023,0.0,-0.0095881773158908,0.0,0.0,,0.0,3.27736973762512,0.0,-0.0061816917732358,0.0,110.0,0.0,,,0.0,,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,79.0400009155273,0.0,,,,0.020833333954215,0.132064506411552,0.538757979869843,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,140.548736572266,0.0,3.53277564048767,27.2901191711426,0.0,0.0,895.823791503906,0.0,48.5802383422852,0.0,992.0908203125,,7.72361469268799,63.3041877746582,0.0
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.52578341960907,1142.41369628906,6.87700986862183,15.3283681869507,0.0,0.0,1041.45471191406,5.65529680252075,0.19245009124279,766.976013183594,0.0,4.78679990768433,0.0,,0.0,0.0,3.70480060577393,0.0,0.0,2.8459792137146,7.68175077438354,0.461675941944122,1.33883595466614,4.52549123764038,0.0,0.573766946792603,1.0,0.217697709798813,0.0,0.916116058826447,0.606190621852875,0.0,0.0,1.0,0.0,3.06117486953735,0.0340206921100616,0.0,2.07195544242859,4.80735492706299,0.0,0.0,1.34572184085846,0.863253831863403,2.0,0.331733167171478,0.0,0.186564221978188,68.0,0.0,0.12397638708353,0.0,,-0.0403015948832035,17.0699996948242,,1.54151904582977,-0.018432579934597,0.0,2.28553605079651,0.0,-0.00318840402178466,0.0,0.0,,2.0,2.983478307724,0.0,-6.70578083372675e-05,0.0,307.0,0.0,0.0,,0.0,0.0,183.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,10.5155553817749,11.7705345153809,0.0,0.117851130664349,5.18559551239014,0.0,10.0,,2.75,443.010009765625,0.0,0.0,,,0.0641500279307365,0.0320750139653683,0.720762670040131,0.0,0.0,,0.0,0.0,0.0,11.0,0.0,,0.0,18.0,14.7744693756104,0.0,2.38110160827637,15.3320922851562,0.0,0.0,802.380126953125,0.0,19.6641845703125,0.0,900.847961425781,0.0,9.8031187057495,19.3283672332764,0.0
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.288675129413605,337.183746337891,4.80806064605713,7.99627590179443,2.0,0.0,292.670379638672,3.38962864875793,0.0,241.074554443359,0.0,2.08195114135742,0.0,0.0,0.0,0.0,1.37993609905243,5.0,0.0,0.637136876583099,6.8520302772522,0.0833333358168602,0.420630484819412,3.96469044685364,0.0,0.100592233240604,1.0,0.0589255653321743,0.125,0.144337564706802,0.0711294487118721,0.0,3.05521059036255,1.0,0.0,2.26212787628174,0.0,0.516397774219513,1.28977942466736,4.32192802429199,0.0,0.0,0.752493977546692,0.350261896848679,0.0,0.189177498221397,0.0,0.0721687823534012,36.0,0.0,0.268475741147995,0.0,0.0,-0.166817396879196,26.2999992370605,1.0,0.40824830532074,0.0585951693356037,0.0,0.492799282073975,0.0,-0.0217748712748289,0.0,0.0,0.0,0.0,0.348461717367172,0.0,-0.00472356239333749,0.0,150.0,0.0,0.0,0.0,0.0,0.0,107.0,0.0,4.32963848114014,0.5,0.0,0.0,0.0,10.0,2.30526971817017,0.0,0.0,7.11111116409302,0.0,0.0,0.0,7.0,535.02001953125,0.0,0.0,1.0,0.0,0.0,0.0,0.922808766365051,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,8.0,11.5489377975464,0.0,0.0,9.99627590179443,0.0,1.0,364.535552978516,0.0,10.7707452774048,3.0,348.049713134766,0.0,7.81999111175537,8.99627590179443,0.0
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InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,48.6549606323242,1.91421353816986,0.0,0.0,0.0,19.4900169372559,1.0,0.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.56891417503357,0.0,0.0,1.31649661064148,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.16666667163372,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0673389583826065,0.0,0.0,-0.0168347395956516,52.0400009155273,0.0,0.0,-0.0336694791913033,0.0,0.0,0.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,109.019996643066,0.0,0.0,0.0,0.0,0.0,0.0,0.493971735239029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.71997594833374,0.0,0.0,3.33237051963806,0.0,0.0,99.7112579345703,2.0,2.33237051963806,2.0,79.0205688476562,0.0,3.41421365737915,1.35998809337616,0.0
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%2C1-2H3,2.52706789970398,3035.49829101562,9.64077186584473,61.7035903930664,2.0,0.16666667163372,3172.05639648438,9.78539180755615,1.16633951663971,2563.7197265625,0.0,8.3198823928833,0.16666667163372,0.0,0.0,0.0,5.5161771774292,0.0,0.0,4.48137760162354,14.2394018173218,3.06810331344604,2.95205354690552,7.52440166473389,0.0,3.64101243019104,1.0,1.6831237077713,0.5,1.61463057994843,4.91846036911011,0.125,2.66666674613953,0.0,0.0,6.83079862594604,0.4797183573246,4.49873065948486,4.62962627410889,5.39231729507446,0.0833333358168602,2.0,2.99350905418396,2.1597273349762,8.0,1.11266982555389,0.0,0.566095888614655,112.0,0.0,0.24576410651207,0.0,0.0,-0.0381821095943451,40.4599990844727,0.0,6.18225860595703,-0.145644918084145,0.0,7.75148296356201,0.0,0.0521703064441681,1.0,0.0,,2.0,11.509015083313,0.0,0.0248820520937443,0.0,876.0,0.0,0.0,0.0,0.0,0.0,330.0,1.0,1.88988161087036,0.5,0.0,0.0,0.111111111938953,17.3553714752197,11.9187173843384,0.0,0.388888895511627,6.24567461013794,2.0,4.0,0.0,3.34710741043091,736.059997558594,0.0,0.0,0.0,4.0,0.0416666679084301,0.133958354592323,0.801555573940277,0.0,0.100000001490116,0.0,0.0,0.0,0.0,10.0,0.0,2.0,0.0,38.0,53.3999519348145,0.0,8.66441917419434,30.471134185791,3.26598644256592,0.0,1764.46069335938,0.0,50.942268371582,2.0,2087.84399414062,0.0,15.947229385376,66.6702117919922,0.0
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.288675129413605,543.598022460938,2.8938467502594,0.0,0.0,0.0,125.676124572754,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,3.0,0.0,0.288675129413605,5.88737630844116,1.09525692462921,0.0,4.18244075775146,0.0,1.47297072410583,0.5,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.90566253662109,0.0,0.0,3.24672412872314,3.58496260643005,0.0,0.0,2.6387300491333,0.981980502605438,0.0,0.0,0.0,0.0,26.0,0.0,0.0575945116579533,0.0,0.0,-0.0193895921111107,28.2399997711182,0.0,0.40824830532074,-0.0199024472385645,0.0,0.433012694120407,0.0,0.0104947844520211,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,0.0,29.0,0.0,1.88988161087036,0.333333343267441,0.0,0.0,0.144337564706802,4.16666650772095,2.38110160827637,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.979591846466064,139.020004272461,0.25,0.0,0.0,0.0,0.490990251302719,0.0,0.344590485095978,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,55.3858451843262,0.0,0.0,14.9922456741333,0.0,0.0,467.877197265625,0.0,21.6449222564697,2.0,486.367797851562,0.0,4.40577745437622,24.413890838623,0.0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.607487261295319,772.008728027344,4.75321865081787,14.8443031311035,1.0,0.0,663.305725097656,3.95757436752319,0.19245009124279,303.427215576172,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,6.31315803527832,0.719313383102417,0.652908384799957,3.28457045555115,0.0,0.904225766658783,0.666666686534882,0.370500981807709,0.0,0.19245009124279,0.754548966884613,0.0,1.3731781244278,0.0,0.0,2.4507372379303,0.0770002454519272,1.65096366405487,1.64871752262115,4.32192802429199,0.0,0.0,1.03758001327515,0.42129710316658,3.0,0.202794298529625,0.0,0.0364250354468822,46.0,0.0,0.125796630978584,,,-0.0284726526588202,23.7900009155273,,1.53953051567078,-0.0203841160982847,0.0,2.45907616615295,0.0,-0.0315805450081825,0.0,0.0,,2.0,2.35705637931824,0.0,0.0178332291543484,0.0,112.0,0.0,,,0.0,0.0,74.0,0.0,2.94168281555176,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,6.4474196434021,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.75,166.020004272461,0.0,,,,0.0240562614053488,0.0633616298437119,0.665248274803162,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,13.0,18.0727424621582,1.0,2.38110160827637,12.1179227828979,0.0,0.0,551.184143066406,0.0,17.0696601867676,1.0,608.357971191406,,7.56047773361206,19.1875820159912,0.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.40824830532074,188.053802490234,2.27005553245544,0.0,0.0,0.0,72.2740325927734,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.47903060913086,0.420848786830902,0.0,2.07722210884094,0.0,0.0,0.5,0.371153742074966,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.62483763694763,0.0,0.0,0.742307484149933,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0976628810167313,0.0,0.0,-0.0319355763494968,0.0,0.0,0.40824830532074,-0.0436616763472557,0.0,0.0,0.0,0.0267658121883869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,1.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,5.03000020980835,0.0,0.0,0.0,3.0,0.0,0.0,0.601798951625824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,28.1382598876953,0.0,0.0,9.85521221160889,0.0,2.0,250.480194091797,0.0,17.5679664611816,0.0,224.30989074707,0.0,4.28445720672607,17.4255065917969,0.0
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,1.19791758060455,1157.83947753906,7.04091262817383,18.8269233703613,4.0,0.0,1106.03662109375,6.31335544586182,0.232307806611061,839.272521972656,0.0,4.63319873809814,0.0,,0.0,0.0,3.47127461433411,0.0,0.0,2.17616105079651,9.4819402694702,0.897701799869537,1.54986476898193,4.65874338150024,0.0,1.14877307415009,0.800000011920929,0.541360318660736,1.17047572135925,0.845352828502655,0.98233950138092,0.0,3.18138217926025,1.0,0.0,3.45096325874329,0.101817518472672,4.60920763015747,2.05048894882202,4.90689039230347,0.0,0.0,1.34426963329315,0.646454393863678,3.0,0.357702940702438,0.0,0.155790910124779,70.0,0.0,0.361402928829193,,,-0.313795208930969,45.060001373291,,2.30306458473206,0.216979131102562,0.0,3.2923891544342,0.0,-0.09962410479784,0.0,0.142857149243355,,1.0,3.53175854682922,0.0,-0.0272636581212282,0.0,392.0,0.0,,,0.0,0.0,201.0,0.0,1.65096366405487,0.444444447755814,,0.0,0.0680413842201233,13.0666666030884,6.4474196434021,0.0,0.155437618494034,5.91499996185303,0.0,3.0,,3.81096410751343,751.039978027344,0.0,,,,0.0240562614053488,0.0446354746818542,0.843399822711945,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,20.0,17.268913269043,0.0,2.40685200691223,16.8272018432617,0.0,0.0,802.583129882812,0.0,22.8779563903809,1.0,886.057067871094,,11.4222850799561,22.3252010345459,0.0
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%2C1-2H3,1.80055010318756,1656.39868164062,8.41483306884766,60.8240852355957,2.0,0.176776692271233,1641.51721191406,7.67812013626099,0.284517794847488,1381.26000976562,0.0,5.65634155273438,0.0,1.0,0.0,0.0,4.40707874298096,2.0,0.0,3.02868127822876,13.6315879821777,2.22813415527344,1.80924606323242,8.70742702484131,1.5,3.04332137107849,0.800000011920929,1.41261446475983,0.16666667163372,1.007479429245,3.2469265460968,0.111803397536278,1.83426427841187,0.0,0.0,7.02948188781738,0.112873218953609,1.24957597255707,4.97243309020996,5.16992521286011,0.0,0.0,3.59452939033508,1.83714950084686,4.0,1.00972270965576,0.0,0.558323085308075,86.0,0.0,0.571382164955139,0.0,0.0,-0.443670034408569,82.4800033569336,0.0,3.35823965072632,0.329808801412582,0.0,4.78171539306641,0.0,-0.25175353884697,0.0,0.0,0.0,0.0,6.22201204299927,0.0,0.0662044435739517,0.0,612.0,0.0,0.0,1.0,0.0,0.0,247.0,0.0,0.57235711812973,0.444444447755814,1.0,0.0,0.0555555559694767,16.0555553436279,3.48040437698364,0.0,0.205950379371643,6.96320009231567,0.0,1.0,0.0,4.56599283218384,535.090026855469,0.0,0.0,3.0,3.0,0.0161374304443598,0.0614824593067169,0.892308473587036,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,26.0,55.5998229980469,0.0,3.30192732810974,38.3745613098145,0.0,2.0,1099.60949707031,0.0,53.8121948242188,4.0,1237.93249511719,0.0,13.7591485977173,63.9124336242676,0.0
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InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,238.547988891602,3.91421365737915,4.33209180831909,1.0,0.0,191.887344360352,2.41421365737915,0.0,142.963150024414,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,6.0,0.0,0.478553384542465,5.68985414505005,0.0,0.25,3.52333450317383,0.0,0.0,0.75,0.0,0.0,0.125,0.0,0.0,2.00414514541626,0.0,0.0,2.13782024383545,0.0,0.0,1.26166725158691,4.0,0.0,0.0,0.715356767177582,0.380833625793457,0.0,0.180901706218719,0.0,0.0559016987681389,26.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174732532352,0.0,0.0,0.0,0.0,0.0,0.0,-2.04328189283842e-05,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,7.47342491149902,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,473.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.830860197544098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,0.0,5.0,8.77446937561035,0.0,0.0,7.33209180831909,0.0,0.0,301.117340087891,0.0,6.33209180831909,2.0,277.572448730469,0.0,6.24264049530029,5.33209180831909,0.0
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.936020135879517,1287.29638671875,6.19837713241577,17.3246440887451,1.0,0.0,1231.669921875,5.66155290603638,0.366430789232254,759.052734375,0.0,4.92224454879761,0.0,,0.0,0.0,3.94540333747864,0.0,0.0,3.09712505340576,7.20324802398682,0.807193577289581,1.76591432094574,4.06294870376587,0.0,1.04036831855774,1.0,0.398631721735001,0.0,0.999250411987305,1.23700845241547,0.0,1.21097099781036,3.0,0.0,3.06630897521973,0.0820378512144089,2.12570738792419,2.142906665802,4.70043992996216,0.0,0.0,1.44834184646606,0.94621068239212,2.0,0.456372708082199,0.0,0.210962742567062,68.0,0.0,0.247973918914795,0.0,,-0.0791632160544395,34.1399993896484,,2.51141977310181,-0.00159189652185887,0.0,3.88291001319885,0.0,-0.00467070564627647,0.0,0.0,,3.0,5.82933282852173,0.0,-0.121708437800407,0.0,218.0,0.0,0.0,,1.0,0.0,126.0,0.0,4.50879764556885,0.5,0.0,0.0,0.128694251179695,9.55102062225342,10.5838384628296,0.0,0.296457827091217,3.63000011444092,0.0,4.0,,1.64609050750732,328.019989013672,0.0,0.0,,,0.0458199754357338,0.0813846960663795,0.768066763877869,0.0,0.200000002980232,,0.0,0.0,0.0,7.0,0.0,,0.0,21.0,14.5489377975464,0.0,6.08364343643188,14.6641836166382,0.0,0.0,786.099060058594,0.0,21.3283672332764,1.0,920.991394042969,0.0,9.42228507995605,23.3246440887451,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.577350258827209,571.2197265625,3.78769373893738,14.6162281036377,0.0,0.0,384.018829345703,3.37694931030273,0.0,129.127227783203,0.0,2.19858479499817,0.0,,0.0,0.0,1.73736357688904,0.0,0.0,0.971404492855072,5.57718801498413,0.407200127840042,0.451184451580048,2.95526051521301,0.0,0.558491766452789,0.333333343267441,0.377964466810226,0.0,0.0,0.437553197145462,0.0,0.0,0.0,0.0,2.31276178359985,0.0,0.0,1.25685811042786,4.0,0.0,0.0,0.896338224411011,0.384884566068649,2.0,0.187847107648849,0.0,0.0,36.0,0.0,0.0518310517072678,,,-0.0133705800399184,0.0,,0.741581618785858,-0.00369076454080641,0.0,1.09341299533844,0.0,-0.0207556448876858,0.0,0.0,,0.0,1.02022004127502,0.0,0.0119014633819461,0.0,61.0,0.0,0.0,,0.0,0.0,54.0,0.0,3.53277564048767,0.25,0.0,0.0,0.0833333358168602,6.125,5.11154460906982,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,88.0199966430664,0.0,0.0,,,0.0277777779847383,0.0629940778017044,0.428408741950989,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,23.4255065917969,0.0,0.5,11.9034748077393,0.0,0.0,457.002960205078,0.0,17.8069496154785,0.0,486.5703125,0.0,5.98312759399414,14.8069496154785,0.0
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,486.497344970703,5.91421365737915,8.16618537902832,1.0,0.0,436.107696533203,3.82842707633972,0.0,381.972747802734,0.0,2.45710682868958,0.0,0.0,0.0,0.0,1.56066012382507,10.0,0.0,0.978553414344788,8.64841842651367,0.0,0.603553414344788,5.61535501480103,0.0,0.0,0.833333313465118,0.0,0.0,0.364276707172394,0.0,0.0,2.20812511444092,0.0,0.0,3.61710214614868,0.0,0.0,2.30767750740051,4.58496236801147,0.0,0.0,1.45499777793884,0.903838753700256,0.0,0.550722181797028,0.0,0.326919376850128,42.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,286.0,0.0,0.0,0.0,0.0,0.0,182.0,0.0,15.159595489502,0.454545468091965,0.0,0.0,0.0,12.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,11.1111106872559,1164.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.998250663280487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,9.0,12.3599882125854,0.0,0.0,11.1661853790283,0.0,0.0,556.088806152344,1.0,10.1661853790283,2.0,529.158081054688,0.0,9.0710678100586,9.16618537902832,0.0
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.607487261295319,655.822326660156,4.75321865081787,18.9057903289795,0.0,0.0,554.612243652344,3.95757436752319,0.19245009124279,247.103988647461,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,5.72950744628906,0.582990348339081,0.652908384799957,3.02432322502136,0.0,0.629416704177856,0.666666686534882,0.29038667678833,0.0,0.19245009124279,0.51647961139679,0.0,0.0,0.0,0.0,2.16038513183594,0.0629940778017044,0.0,1.44714856147766,4.32192802429199,0.0,0.0,0.830850064754486,0.374910205602646,3.0,0.143817186355591,0.0,0.0323382578790188,46.0,0.0,0.23455548286438,,,-0.0614552386105061,17.0699996948242,,1.53953051567078,0.0141267096623778,0.0,2.45907616615295,0.0,-0.169323801994324,0.0,0.0,,1.0,2.35705637931824,0.0,0.100464761257172,0.0,112.0,0.0,0.0,,1.0,0.0,74.0,0.0,2.94168281555176,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,6.4474196434021,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.75,106.029998779297,0.0,,,,0.0240562614053488,0.0502585358917713,0.585066616535187,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,13.0,19.9892673492432,0.0,2.38110160827637,12.8656148910522,0.0,1.0,470.634307861328,0.0,18.3991374969482,0.0,521.519958496094,0.0,7.56047773361206,21.2647514343262,0.0
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-1,1.35082602500916,1572.98266601562,7.48443508148193,33.7520942687988,3.0,0.0680413842201233,1745.47399902344,6.53431987762451,0.70412415266037,1301.06066894531,0.0,5.59839677810669,0.144337564706802,0.0,0.0,0.0,4.94639730453491,3.0,0.0,2.32439947128296,9.44855976104736,1.76436161994934,1.78029310703278,5.36419868469238,0.0,2.40301728248596,999.0009765625,0.659630239009857,0.655185341835022,0.470672875642776,2.03700923919678,0.0510310381650925,3.62324571609497,3.0,0.0,3.95621991157532,0.247892439365387,3.44513130187988,3.07224202156067,5.08746290206909,0.0462905988097191,1.19055080413818,2.00854969024658,0.878888666629791,0.0,0.451658934354782,0.0,0.10938274115324,78.0,0.0,0.482461780309677,0.0,0.0,-0.325257003307343,85.0800018310547,1.0,3.90695214271545,0.316541910171509,0.5,7.42279386520386,0.0,-0.429565012454987,1.0,0.0,0.0,0.0,7.93607807159424,0.0,0.204774990677834,1.0,16000000000.0,0.0,2.0,0.0,0.0,0.0,1935228928.0,1.0,1.31037068367004,0.999000012874603,0.0,0.0,0.0481125228106976,17.0,4.22385740280151,0.0,0.206136032938957,6.80529308319092,1.65096366405487,0.0,0.0,3.0625,817.059997558594,0.0,0.0,0.0,0.0,0.0125000001862645,0.0267489869147539,,1.0,0.75,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,29.0,22.7071685791016,0.0,2.67269611358643,17.6610164642334,3.03934264183044,2.0,959.0341796875,0.0,26.570405960083,3.0,1108.70446777344,0.0,12.3449354171753,33.3180313110352,0.0
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InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.20412415266037,651.755249023438,5.43185186386108,7.0,1.0,0.0,538.91259765625,3.99981784820557,0.0,363.178253173828,0.0,2.94067072868347,0.0,,0.0,0.0,2.15882754325867,4.0,0.0,1.57320654392242,7.21517848968506,0.219416096806526,0.78147441148758,4.47134399414062,0.0,0.273001730442047,1.0,0.117851130664349,0.0,0.450523793697357,0.2559854388237,0.0,2.186856508255,0.0,0.0,2.94270539283752,0.0,0.200000002980232,1.911829829216,4.45943164825439,0.0,0.0,1.22380137443542,0.754431247711182,1.0,0.396628767251968,0.0,0.202804580330849,46.0,0.0,0.00121112167835236,,,-0.000284783745883033,0.0,,0.433012694120407,-0.000266181479673833,0.0,0.61237245798111,0.0,-4.99246998515446e-05,0.0,0.0,,1.0,0.649519026279449,0.0,-4.46508829554659e-06,0.0,182.0,0.0,,,0.0,0.0,135.0,0.0,13.4157161712646,0.5,,0.0,0.102062076330185,9.09090900421143,4.79707670211792,0.0,0.0721687823534012,5.625,0.0,5.0,,3.78698229789734,619.0,0.0,,,,0.0320750139653683,0.0226804614067078,0.789405584335327,0.0,0.0,,0.0,0.0,0.0,5.0,4.0,,0.0,10.0,11.0,0.0,0.0,11.0,0.0,0.0,567.954345703125,0.0,12.0,1.0,588.853271484375,,7.94131135940552,10.0,0.0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.471404522657394,449.103363037109,3.80453038215637,2.33209204673767,1.0,0.0,320.611419677734,3.23902487754822,0.16666667163372,70.842643737793,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.75661468505859,0.370301723480225,0.333333343267441,2.5509569644928,0.0,0.283422887325287,0.333333343267441,0.208887293934822,0.0,0.0833333358168602,0.246867805719376,0.0,1.3731781244278,0.0,0.0,1.78648662567139,0.0372678004205227,1.41421353816986,1.11545419692993,4.0,0.0,0.0,0.563420534133911,0.316696524620056,2.0,0.0804007574915886,0.0,0.0124225998297334,36.0,,0.054429791867733,,,-0.0200992170721292,20.2299995422363,,1.13807117938995,-0.00167577096726745,0.0,1.04044008255005,0.0,-0.00554914213716984,0.0,0.0,,1.0,1.13807117938995,0.0,0.00010923503577942,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,200.009994506836,0.0,,,,0.0277777779847383,0.0402003787457943,0.53273618221283,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,8.0,8.77446937561035,0.0,1.0,8.33209228515625,0.0,0.0,353.765655517578,,10.6641836166382,1.0,375.984771728516,,5.98312759399414,8.99627590179443,0.0
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%2C14H2,1.10028660297394,1318.89196777344,8.16470336914062,23.9253253936768,0.0,0.0,1218.22229003906,7.27638483047485,0.19245009124279,934.036437988281,0.0,5.65861988067627,0.0,,0.0,0.0,4.65758228302002,0.0,0.0,3.21585988998413,8.95986270904541,0.558330416679382,2.0134756565094,5.02337169647217,0.0,0.63447767496109,1.0,0.342651605606079,0.0,0.991127252578735,0.625299274921417,0.0,0.0,1.0,0.0,3.47915863990784,0.0306620299816132,0.0,2.19545602798462,5.08746290206909,0.0,0.0,1.37183475494385,0.831392526626587,4.0,0.344313681125641,0.0,0.145296826958656,84.0,0.0,0.325040847063065,,,-0.166677996516228,72.5500030517578,,2.21582221984863,0.0722829103469849,0.0,3.52377390861511,0.0,-0.142746403813362,0.0,0.0,,1.0,4.234046459198,0.0,0.108116984367371,0.0,546.0,0.0,0.0,,0.0,0.0,272.0,0.0,8.131911277771,0.5,0.0,0.0,0.170103460550308,13.4320983886719,12.2879676818848,0.0,0.24753525853157,6.25,0.0,8.0,,3.72889423370361,569.039978027344,0.0,,,,0.0561312772333622,0.0497698783874512,0.957295298576355,0.0,0.25,,0.70710676908493,0.0,0.0,11.0,0.0,,0.0,23.0,19.6833953857422,0.0,4.13085174560547,19.4945526123047,0.0,1.0,899.480651855469,1.0,27.0993919372559,0.0,1013.64093017578,0.0,12.2507123947144,26.6532897949219,0.0
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,562.360290527344,4.91421365737915,9.33957004547119,2.0,0.0,487.37744140625,3.12132024765015,0.0,404.331207275391,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,6.0,0.0,0.728553414344788,8.69213008880615,0.0,0.426776707172394,6.37831497192383,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,3.18138217926025,0.0,0.0,4.88864755630493,0.0,0.0,3.20679569244385,4.32192802429199,0.0,0.0,2.09077024459839,1.42038512229919,0.0,0.963342785835266,0.0,0.717830061912537,34.0,0.0,0.0532336235046387,0.0,0.0,-0.0292586721479893,50.5999984741211,0.0,0.0,0.00104014680255204,0.0,0.0,0.0,0.00268669822253287,0.0,0.0,0.0,0.0,0.0,0.0,-0.0143933882936835,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,5.8963303565979,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.646602988243103,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,22.2555065155029,0.0,0.0,15.6791410446167,0.0,0.0,673.006164550781,0.0,14.6791410446167,6.0,631.079833984375,0.0,7.65685415267944,10.3395700454712,0.0
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.569035589694977,309.056488037109,4.180739402771,5.66418409347534,1.0,0.0,248.277450561523,3.36352944374084,0.235702261328697,154.773468017578,0.0,2.15109062194824,0.0,0.0,0.0,1.0,0.859432756900787,2.0,0.0,0.557677507400513,5.38503074645996,0.244929805397987,0.235702261328697,2.61670446395874,0.0,0.122160486876965,1.0,0.218443363904953,0.5,0.0,0.10179939866066,0.0,0.894427180290222,2.0,0.0,1.6398561000824,0.0294627826660872,2.82842707633972,0.672905206680298,4.16992521286011,0.0,0.0,0.261541068553925,0.128571107983589,0.0,0.0389592051506042,0.0,0.0,34.0,0.0,0.372097313404083,0.0,0.0,-0.21013705432415,46.5299987792969,1.0,1.20710682868958,0.0149889225140214,0.0,0.617851138114929,0.0,0.0649631768465042,0.0,0.0,0.0,1.0,0.638071179389954,0.0,-0.103431798517704,0.0,102.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,1.0,0.5,0.0,0.0,0.0,9.0,1.3731781244278,0.0,0.0,4.83950614929199,0.0,0.0,0.0,4.5,252.029998779297,0.0,0.0,1.0,0.0,0.0,0.0,0.846005201339722,0.0,0.200000002980232,0.0,0.81649661064148,0.0,0.0,0.0,0.0,1.0,0.0,8.0,11.3234071731567,0.0,1.0,9.32836818695068,0.0,2.0,299.128326416016,0.0,11.1028366088867,3.0,292.724914550781,0.0,7.27602100372314,10.434928894043,0.0
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,8.41408634185791,9014.8896484375,25.9287281036377,149.746063232422,0.0,1.15470051765442,9727.431640625,27.8768310546875,2.30637145042419,9141.396484375,0.0476190485060215,20.5421104431152,0.524377405643463,,0.868474066257477,0.0,17.1729431152344,0.0,0.0,14.6905727386475,29.471809387207,4.51727199554443,10.4820117950439,18.3541851043701,0.0,5.56634616851807,0.928571403026581,2.72568845748901,0.0,8.99185466766357,6.85058641433716,0.129261121153831,0.0,6.0,0.0,14.9883308410645,0.50225442647934,0.0,10.0272760391235,6.80735492706299,0.0402007550001144,0.0,6.92884492874146,4.94587659835815,12.0,3.09932851791382,0.0,2.0746283531189,314.0,,1.23233139514923,,,-0.46342945098877,385.959991455078,,13.3479280471802,0.0164154507219791,1.29482793807983,19.8298664093018,0.0,-0.176460549235344,0.0,0.0,,6.0,29.8652935028076,0.0,-0.164927661418915,0.0,16298.0,0.0,,,2.0,,2568.0,0.0,14.0841579437256,0.481481492519379,,0.0,0.368499606847763,45.5253982543945,38.9521408081055,0.0,0.840221405029297,17.40234375,0.0,12.0,,10.3834991455078,4145.240234375,0.0,,,,0.133306607604027,0.261664479970932,0.928615927696228,0.0,8.25507259368896,,0.0,0.0,0.0,26.0,0.0,,0.0,104.0,93.5135040283203,0.0,22.3068714141846,100.737205505371,0.0,0.0,4985.09033203125,,126.62434387207,0.0,5991.9560546875,,41.1202278137207,136.310974121094,0.0
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,590.605407714844,3.78769373893738,7.81886053085327,0.0,0.0,393.721466064453,3.3650438785553,0.0,108.16357421875,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,5.85071229934692,0.489075571298599,0.333333343267441,3.09202289581299,0.0,0.385721743106842,0.666666686534882,0.423551887273788,0.0,0.0,0.500585794448853,0.0,0.0,0.0,0.0,2.46722674369812,0.0,0.0,1.39867055416107,4.0,0.0,0.0,0.72711306810379,0.600186705589294,2.0,0.141183957457542,0.0,0.0,36.0,0.0,0.0304300915449858,,,-0.00926522258669138,26.0200004577637,,0.81649661064148,-0.00133987504523247,0.0,0.760079681873322,0.0,-0.000647097884211689,0.0,0.0,,0.0,1.13807117938995,0.0,-0.013874351978302,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,140.020004272461,0.0,,,,0.0277777779847383,0.0705919787287712,0.585274994373322,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,51.6180801391602,0.0,0.333333343267441,13.8188610076904,0.0,0.0,476.743927001953,1.0,21.6377220153809,0.0,503.273559570312,,5.98312759399414,18.6377220153809,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.666666686534882,342.378082275391,2.64273452758789,0.0,0.0,0.0,172.777877807617,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,1.94381725788116,0.0,2.95194792747498,0.0,0.0,0.5,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99647283554077,0.551020383834839,0.0,1.71428573131561,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.20918470621109,0.0,0.0,-0.0697282329201698,0.0,0.0,1.33333337306976,-0.104592353105545,0.0,0.0,0.0,0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,19.0400009155273,0.0,0.0,0.0,4.0,0.0,0.0,0.592591524124146,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,36.8510131835938,0.0,1.0,12.8069496154785,0.0,0.0,362.415679931641,0.0,29.2324562072754,2.0,350.808044433594,0.0,5.154700756073,34.8510131835938,0.0
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.788675129413605,718.280822753906,4.69837713241577,6.16618537902832,3.0,0.0,578.649108886719,4.26396894454956,0.16666667163372,291.777465820312,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.0,1.44913530349731,6.75661468505859,0.685786485671997,0.919957399368286,3.43940114974976,0.0,0.540862739086151,1.0,0.464809060096741,0.721124768257141,0.19245009124279,0.493535995483398,0.0,3.88832259178162,0.0,0.0,2.72997641563416,0.0745356008410454,2.21041893959045,1.55036914348602,4.32192802429199,0.0,0.0,0.842905879020691,0.52953165769577,2.0,0.315538257360458,0.0,0.0496903993189335,46.0,,0.0829566419124603,,,-0.0558863766491413,3.24000000953674,,1.44868838787079,0.00952425319701433,0.0,1.40419375896454,0.0,0.00554840033873916,0.0,0.0,,1.0,1.49826681613922,0.0,0.0053316680714488,0.0,120.0,0.0,,,0.0,,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,439.010009765625,0.0,,,,0.0277777779847383,0.0402003787457943,0.789568305015564,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,11.0,10.3599882125854,0.0,0.333333343267441,10.498556137085,0.0,0.0,538.196472167969,0.0,13.3323707580566,1.0,578.507629394531,,7.56047773361206,11.3323707580566,0.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.577350258827209,451.004272460938,4.70190715789795,8.66633987426758,3.0,0.0,377.007293701172,3.60419034957886,0.0,265.070159912109,0.0,2.54611206054688,0.0,0.0,0.0,0.0,0.977283895015717,0.0,0.0,0.721404492855072,6.97463417053223,0.444746911525726,0.402368932962418,3.84184956550598,0.0,0.195091232657433,0.75,0.314686119556427,0.598408460617065,0.0833333358168602,0.135339453816414,0.0,0.0,2.0,0.0,2.41096806526184,0.0,2.21041893959045,1.40790450572968,4.32192802429199,0.0,0.0,0.294998288154602,0.167138949036598,0.0,0.0954124182462692,0.0,0.025000000372529,38.0,0.0,0.279083609580994,0.0,0.0,-0.215917870402336,79.4800033569336,0.0,0.98559856414795,0.0902719870209694,0.333333343267441,0.643950521945953,0.0,0.0347242802381516,0.0,0.0,0.0,0.0,0.638071179389954,0.0,-0.0830821320414543,0.0,141.0,0.0,2.0,0.0,0.0,0.0,96.0,0.0,0.0,0.428571432828903,0.0,0.0,0.0,10.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,5.53086423873901,271.049987792969,0.0,0.0,1.0,0.0,0.0,0.0,0.864321172237396,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,9.0,18.3966674804688,0.0,0.333333343267441,14.0557765960693,0.0,1.0,450.91650390625,0.0,16.3291130065918,1.0,435.928314208984,0.0,7.98312759399414,13.6323146820068,0.0
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,1.71448707580566,641.18896484375,5.53702354431152,15.1548948287964,0.0,0.288675129413605,540.891540527344,5.50382852554321,0.433012694120407,327.374328613281,0.0,3.58490467071533,0.144337564706802,,0.0,0.0,2.4483540058136,0.0,0.0,1.93622601032257,5.92889308929443,0.450940012931824,1.01307117938995,3.16269135475159,0.0,0.437986493110657,1.0,0.313698709011078,0.0,0.534517824649811,0.421984702348709,0.0134987309575081,0.0,0.0,0.0,2.2410728931427,0.0357142873108387,0.0,1.35003697872162,4.58496236801147,0.00449957698583603,0.0,0.788302361965179,0.478713005781174,2.0,0.170264527201653,0.0,0.0660102441906929,58.0,0.0,0.399866342544556,,,-0.233165442943573,17.0699996948242,,2.30946588516235,0.0451923012733459,0.0,2.58978915214539,0.0,0.0262911561876535,1.0,0.0,,2.0,3.20201301574707,0.0,0.0585079379379749,0.0,193.0,0.0,,,1.0,0.0,112.0,0.0,4.94145393371582,0.5,,0.0,0.0833333358168602,10.0833330154419,6.26120090484619,0.0,0.100592233240604,3.80622839927673,1.74706780910492,4.0,,2.77777767181396,157.039993286133,0.0,,,,0.0277777779847383,0.0299263969063759,0.829923629760742,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,15.0,17.2806015014648,0.0,0.5,14.077446937561,1.15470051765442,1.0,443.977172851562,0.0,23.5835800170898,1.0,497.384246826172,,9.19023418426514,19.1548938751221,0.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.471404522657394,487.641052246094,3.80453038215637,4.28382921218872,0.0,0.0,343.093627929688,3.23902487754822,0.16666667163372,74.1790618896484,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.89050817489624,0.409902840852737,0.333333343267441,2.61790370941162,0.0,0.312728554010391,0.333333343267441,0.228213146328926,0.0,0.0833333358168602,0.273268550634384,0.0,0.0,0.0,0.0,1.85861170291901,0.0422577112913132,0.0,1.17206525802612,4.0,0.0,0.0,0.587462186813354,0.330576986074448,2.0,0.087839275598526,0.0,0.0140859046950936,36.0,0.0,0.0881220549345016,,,-0.0187772326171398,20.2299995422363,,1.13807117938995,-0.0415751188993454,0.0,1.04044008255005,0.0,0.0168833639472723,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000592038268223405,0.0,60.0,0.0,,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,113.019996643066,0.0,,,,0.0277777779847383,0.043919637799263,0.455071121454239,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,16.4872226715088,0.0,1.0,10.2838296890259,0.0,0.0,384.353973388672,0.0,14.5676584243774,0.0,410.83740234375,,5.98312759399414,15.49964427948,0.0
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,385.908111572266,4.91421365737915,6.0,0.0,0.0,333.450714111328,3.12132024765015,0.0,278.591125488281,0.0,1.95710682868958,0.0,0.0,0.0,2.0,1.20710682868958,6.0,0.0,0.728553414344788,6.81155490875244,0.0,0.426776707172394,4.13299322128296,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,4.25040102005005,0.0,0.0,2.56891417503357,0.0,0.0,1.56649661064148,4.32192802429199,0.0,0.0,0.930903673171997,0.53324830532074,0.0,0.288675129413605,0.0,0.143728733062744,34.0,0.0,0.0027289274148643,0.0,0.0,-0.000875590892974287,0.0,0.0,0.0,-0.000432746193837374,0.0,0.0,0.0,-1.97048047994031e-05,0.0,0.0,0.0,0.0,0.0,0.0,0.000203709350898862,0.0,165.0,0.0,0.0,0.0,2.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.0,0.0,0.0,0.0,0.0,0.0,0.0,0.861717104911804,0.0,0.0,0.0,0.0,0.0,0.0,2.0,6.0,0.0,0.0,7.0,10.0,0.0,0.0,9.0,0.0,2.0,458.653198242188,0.0,8.0,0.0,429.878112792969,0.0,7.65685415267944,7.0,0.0
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.492799282073975,617.490844726562,5.3256983757019,8.99627590179443,0.0,0.0,504.780609130859,4.25315809249878,0.0,342.497833251953,0.0,3.15737056732178,0.0,0.0,0.0,1.0,2.15854430198669,5.0,0.0,1.62123441696167,6.71383762359619,0.28739070892334,0.713373184204102,4.15737056732178,0.0,0.377112537622452,0.75,0.165963649749756,0.0,0.402368932962418,0.401226162910461,0.0,1.39613628387451,1.0,0.0,2.90102982521057,0.0,0.70710676908493,2.00168609619141,4.45943164825439,0.0,0.0,1.39536130428314,0.99775218963623,0.0,0.27250462770462,0.0,0.133764311671257,48.0,0.0,0.267305880784988,0.0,0.0,-0.174462333321571,26.2999992370605,1.0,0.86186808347702,0.0612367428839207,0.0,1.07640624046326,0.0,-0.0104256104677916,0.0,0.0,0.0,0.0,1.26007962226868,0.0,-0.0094142397865653,0.0,168.0,0.0,0.0,0.0,1.0,0.0,118.0,0.0,6.40992593765259,0.428571432828903,0.0,0.0,0.102062076330185,9.09090900421143,5.14491653442383,0.0,0.0721687823534012,4.79289960861206,0.0,0.0,0.0,3.26530623435974,515.02001953125,0.0,0.0,1.0,0.0,0.102062076330185,0.0416666679084301,0.749621748924255,1.0,0.0,0.0,0.5,0.0,0.0,1.0,6.0,0.0,0.0,11.0,12.5489377975464,0.0,0.5,11.9962759017944,0.0,2.0,502.193420410156,0.0,15.1028366088867,0.0,531.114685058594,0.0,8.10444831848145,12.6604595184326,0.0
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%2C1-3H3,2.12273550033569,1755.94458007812,8.98651313781738,22.6604595184326,3.0,0.288675129413605,1590.72741699219,8.62628173828125,0.433012694120407,1239.00732421875,0.0,6.20692682266235,0.144337564706802,,0.0,0.0,4.72275590896606,0.0,0.0,3.60732364654541,11.5126485824585,1.575115442276,2.41494607925415,6.32536029815674,0.0,1.60090887546539,0.833333313465118,1.56564116477966,1.5,1.60863292217255,1.37719345092773,0.25,4.59843301773071,0.0,0.0,5.56678056716919,0.25,2.39522385597229,2.95021891593933,5.24792766571045,0.0833333358168602,3.0,1.81040227413177,1.09535574913025,4.0,0.592442750930786,0.0,0.3103968501091,96.0,0.0,0.255403369665146,0.0,0.0,-0.105805061757565,26.2999992370605,1.0,3.11476063728333,-0.0223246999084949,0.0,3.9630823135376,0.0,0.0119964824989438,1.0,0.0,,2.0,4.35696125030518,0.0,-0.0798672437667847,0.0,784.0,0.0,0.0,,1.0,0.0,339.0,1.0,10.4966163635254,0.454545468091965,0.0,0.0,0.16666667163372,15.3900003433228,13.3479442596436,0.0,0.218443363904953,6.63520431518555,1.91039526462555,8.0,0.0,4.5,1102.02001953125,0.0,0.0,1.0,,0.0555555559694767,0.0526068583130836,0.892975091934204,0.0,0.0,,0.200000002980232,0.0,0.0,10.0,0.0,0.0,0.0,26.0,20.5489387512207,0.0,1.74020218849182,20.9962768554688,1.07456994056702,1.0,1156.4736328125,0.0,29.6604595184326,3.0,1308.97241210938,0.0,13.8804693222046,27.9925518035889,0.0
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InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.20412415266037,435.116180419922,3.9318516254425,3.33237051963806,0.0,0.0,312.362762451172,2.91228413581848,0.0,112.549018859863,0.0,2.30209517478943,0.0,,0.0,0.0,1.59538793563843,1.0,0.0,1.10517168045044,4.67120838165283,0.20412415266037,0.348461717367172,2.6724853515625,0.0,0.196418553590775,0.666666686534882,0.117851130664349,0.0,0.144337564706802,0.136082768440247,0.0,0.0,0.0,0.0,1.68972265720367,0.0,0.0,1.07852697372437,4.0,0.0,0.0,0.614093363285065,0.349584937095642,1.0,0.090721845626831,0.0,0.0261891391128302,34.0,,0.0295683071017265,,,-0.0122158136218786,26.0200004577637,,0.492799282073975,-0.00217621214687824,0.0,0.594861328601837,0.0,-0.000379743170924485,0.0,0.0,,0.0,0.492799282073975,0.0,-1.22295241453685e-05,1.0,64.0,0.0,,,0.0,,60.0,0.0,7.73231601715088,0.400000005960464,,0.0,0.102062076330185,6.125,3.96540641784668,0.0,0.0721687823534012,3.11111116409302,0.0,5.0,,1.79999995231628,233.009994506836,0.0,,,,0.0320750139653683,0.0226804614067078,0.80751895904541,0.0,0.0,,0.0,0.0,0.0,0.0,5.0,,0.0,7.0,8.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,371.371765136719,1.0,9.16618537902832,1.0,387.458221435547,,5.81999111175537,7.33237028121948,0.0
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.859116733074188,403.723968505859,3.55341792106628,4.0,4.0,0.0,307.47705078125,3.34715056419373,0.38490018248558,137.986129760742,0.0,2.10313367843628,0.0,0.0,0.0,0.0,0.769800364971161,0.0,0.0,0.0,6.17926454544067,1.02730774879456,0.0,3.23426651954651,0.0,1.11406552791595,1.0,0.752732992172241,1.88988161087036,0.0,0.536715269088745,0.0,0.0,0.0,0.0,2.9786262512207,0.172132596373558,6.60385465621948,1.36608517169952,4.0,0.0,0.0,0.769800364971161,0.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0750840380787849,0.0,0.0,-0.0243248660117388,20.2299995422363,0.0,1.82136726379395,-0.011153245344758,0.0,1.53960072994232,0.0,-0.00209324085153639,0.0,0.0,0.0,0.0,0.962250471115112,0.0,2.9333579732338e-05,2.0,65.0,0.0,0.0,0.0,0.0,0.0,43.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,2.8125,473.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.96011608839035,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,8.0,8.77446937561035,0.0,2.38110160827637,7.33209180831909,0.0,0.0,355.050231933594,0.0,9.66418361663818,4.0,355.142730712891,0.0,6.73205089569092,9.32836818695068,0.0
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.40824830532074,122.448280334473,2.27005553245544,0.0,1.0,0.0,49.0043754577637,1.80209517478943,0.0,0.0,0.333333343267441,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.43915748596191,0.136082768440247,0.0,1.72718024253845,0.0,0.0,0.5,0.235702261328697,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.21298611164093,0.0,1.0,0.371785014867783,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0633089244365692,0.0,0.0,-0.0145403733476996,52.0400009155273,0.0,0.40824830532074,-0.031295120716095,0.0,0.0,0.0,0.01418103184551,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,176.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.782808423042297,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,5.71997594833374,0.0,0.0,4.33237028121948,0.0,0.0,159.586837768555,2.0,4.4985556602478,2.0,140.715438842773,0.0,4.28445720672607,2.52617335319519,0.0
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.936020135879517,1338.80822753906,6.11259078979492,30.0001106262207,2.0,0.0,1355.60241699219,5.19359254837036,0.349584937095642,862.436950683594,0.0,4.4988751411438,0.0,0.0,0.0,0.0,3.83826065063477,3.0,0.0,1.82857739925385,8.55698871612549,1.11489295959473,1.32906639575958,4.66882371902466,0.0,1.69744086265564,1.0,0.40968781709671,0.16666667163372,0.335167527198792,1.60666680335999,0.0,2.21041893959045,3.0,0.0,3.10049414634705,0.132246091961861,1.68686532974243,2.43959522247314,4.70043992996216,0.0,0.0,1.7643529176712,0.712603032588959,0.0,0.408052653074265,0.0,0.126180171966553,62.0,0.0,0.38701993227005,0.0,0.0,-0.213902652263641,72.7099990844727,2.0,2.53813362121582,0.154560446739197,0.0,4.45027303695679,0.0,-0.3128522336483,0.0,0.0,0.0,0.0,5.09907817840576,0.0,0.224781602621078,0.0,228.0,0.0,0.0,1.0,0.0,0.0,119.0,0.0,0.908560276031494,0.5,0.0,0.0,0.0453609228134155,11.0769233703613,4.30176639556885,0.0,0.200232788920403,4.48148155212402,0.0,0.0,0.0,2.08333325386047,469.049987792969,0.0,2.0,0.0,0.0,0.0176776703447104,0.0610843934118748,0.649264693260193,0.0,0.25,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,21.0,21.3966674804688,0.0,1.5,16.3310813903809,0.0,2.0,871.670166015625,0.0,25.0227737426758,4.0,989.142395019531,0.0,10.0080718994141,30.3364334106445,0.0
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.6910440325737,801.439819335938,4.73638200759888,22.2123985290527,0.0,0.0,652.943542480469,4.06383609771729,0.117851130664349,296.342407226562,0.0,3.13352584838867,0.0,,0.0,0.0,2.33458280563354,0.0,0.0,1.39430165290833,6.48543643951416,0.699150860309601,0.830066502094269,3.39630460739136,0.0,0.799457132816315,1.0,0.435978978872299,0.0,0.144337564706802,0.784205734729767,0.0,0.0,0.0,0.0,2.62732195854187,0.0545544736087322,0.0,1.65188837051392,4.32192802429199,0.0,0.0,1.0501184463501,0.530914962291718,3.0,0.253178983926773,0.0,0.02708875015378,46.0,0.0,0.191833645105362,0.0,,-0.0621572472155094,17.0699996948242,,1.40924251079559,0.00090843508951366,0.0,1.94750583171844,0.0,-0.0639977529644966,0.0,0.0,,1.0,2.06838130950928,0.0,0.0489208772778511,0.0,116.0,0.0,0.0,,1.0,0.0,84.0,0.0,2.7494592666626,0.5,0.0,0.0,0.0680413842201233,8.10000038146973,7.30836629867554,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,106.029998779297,0.0,0.0,,,0.0240562614053488,0.0684433579444885,0.697455644607544,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,26.1999759674072,0.0,1.65096366405487,14.2355670928955,0.0,1.0,580.630432128906,0.0,21.1390419006348,0.0,639.647766113281,0.0,7.56047773361206,22.4228706359863,0.0
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InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.20412415266037,307.840240478516,3.84606528282166,5.66418409347534,2.0,0.0,264.061218261719,2.4711971282959,0.0,148.105316162109,0.0,1.85162401199341,0.0,0.0,0.0,0.0,1.10517168045044,4.0,0.0,0.40824830532074,5.72285413742065,0.428031176328659,0.0,3.17912459373474,0.0,0.431720674037933,0.666666686534882,0.15811388194561,0.25,0.0,0.100000001490116,0.0,3.26598644256592,0.0,0.0,1.7504894733429,0.0,0.0,1.31065499782562,4.0,0.0,0.0,0.68125593662262,0.141421362757683,0.0,0.0,0.0,0.0,28.0,0.0,0.183996796607971,0.0,0.0,-0.0877182856202126,23.4699993133545,0.0,0.55258584022522,-0.0672216787934303,0.0,0.637136876583099,0.0,0.094958208501339,0.0,0.0,0.0,0.0,0.288675129413605,0.0,-0.0236931145191193,0.0,72.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.94168281555176,0.400000005960464,0.0,0.0,0.0,8.0,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,3.67346930503845,428.019989013672,0.0,1.0,0.0,0.0,0.0,0.0,0.636484026908875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.0,9.13445663452148,0.0,0.0,7.83064794540405,0.0,0.0,318.789672851562,0.0,7.83064794540405,6.0,307.36474609375,0.0,6.40577745437622,7.55346584320068,0.0
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.788675129413605,456.209167480469,4.69837713241577,8.07633781433105,0.0,0.0,352.305053710938,4.26396894454956,0.16666667163372,153.523284912109,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.0,1.44913530349731,4.95107555389404,0.262696802616119,0.919957399368286,2.59910464286804,0.0,0.220364063978195,1.0,0.174797475337982,0.0,0.19245009124279,0.186119854450226,0.0,0.0,0.0,0.0,1.73352658748627,0.0124225998297334,0.0,1.03744471073151,4.32192802429199,0.0,0.0,0.562807023525238,0.335099339485168,2.0,0.103981830179691,0.0,0.0202860198915005,46.0,0.0,0.12105143815279,,,-0.0167280063033104,34.1399993896484,,1.44868838787079,-0.0118653699755669,0.0,1.40419375896454,0.0,0.000860255968291312,0.0,0.0,,0.0,1.49826681613922,0.0,-0.0374210327863693,0.0,120.0,0.0,0.0,,0.0,0.0,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,106.040000915527,0.0,,,,0.0277777779847383,0.0229216124862432,0.616139352321625,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,13.4109706878662,0.0,0.333333343267441,11.8549022674561,0.0,0.0,338.637329101562,0.0,15.9345941543579,0.0,371.591827392578,0.0,7.56047773361206,13.8243083953857,0.0
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,1.56294882297516,1424.59582519531,9.02487754821777,25.8980331420898,0.0,0.0,1278.39721679688,8.4978551864624,0.0,1029.44421386719,0.0,5.77702951431274,0.0,0.0,0.0,0.0,5.39387178421021,7.0,0.0,3.32986688613892,10.4495258331299,0.796075522899628,2.39103484153748,6.06146907806396,0.0,1.12242066860199,1.0,0.586748540401459,0.0,1.06531405448914,1.01459801197052,0.0,0.0,4.0,0.0,4.61840295791626,0.0,0.0,2.9039888381958,5.24792766571045,0.0,0.0,2.15783953666687,1.25642240047455,0.0,0.727217972278595,0.0,0.359160959720612,94.0,0.0,0.753251075744629,0.0,0.0,-0.441086739301682,17.0699996948242,2.0,2.09341287612915,-0.143017560243607,0.100000001490116,3.94405841827393,0.0,0.321773022413254,0.0,0.872871577739716,0.0,0.0,4.2277512550354,0.0,0.0094056436792016,0.0,808.0,0.0,2.0,0.0,0.0,0.0,328.0,0.0,7.38071346282959,0.5,0.0,0.0,0.136082768440247,15.3900003433228,7.64750289916992,0.0,0.368390560150146,7.13580226898193,0.0,0.0,0.0,5.11999988555908,954.080017089844,0.0,2.0,0.0,0.0,0.0500000007450581,0.0781284347176552,0.789045810699463,0.0,0.814325273036957,0.0,0.0,0.0,0.25,0.0,1.0,2.0,0.0,24.0,23.5378284454346,0.0,1.19055080413818,22.9902210235596,0.0,4.0,983.791687011719,0.0,32.2040863037109,6.0,1103.51428222656,0.0,13.8280630111694,28.5945777893066,0.0
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,1.35512804985046,2228.96215820312,8.5753870010376,43.5173721313477,0.0,0.0,2238.13403320312,7.86127090454102,0.222222223877907,1931.59460449219,0.0,5.97948932647705,0.0,,0.0,0.0,4.81508874893188,0.0,0.0,3.88704609870911,12.3090763092041,1.6759979724884,2.23566174507141,6.99661874771118,0.0,2.2754955291748,1.0,1.08231937885284,0.0,1.73965048789978,2.61753058433533,0.0,0.0,0.0,0.0,5.95188140869141,0.162698417901993,0.0,3.71812534332275,5.16992521286011,0.0,0.0,2.65753102302551,1.81439125537872,4.0,0.97217833995819,0.0,0.754593133926392,90.0,0.0,0.148104220628738,,,-0.0611044876277447,0.0,,2.59419345855713,-0.0235431902110577,0.0,4.01762342453003,0.0,0.010689465329051,0.0,0.0,,2.0,5.39508724212646,0.0,0.0376931950449944,1.0,603.0,0.0,,,0.0,0.0,277.0,0.0,8.69190216064453,0.5,,0.0,0.16666667163372,14.4099721908569,17.8274536132812,0.0,0.262891709804535,6.43787002563477,0.0,8.0,,3.75,535.039978027344,0.0,,,,0.0555555559694767,0.095069095492363,0.650813460350037,2.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,26.0,48.8510131835938,0.0,5.31369256973267,26.8069496154785,0.0,0.0,1453.10961914062,0.0,45.4231796264648,1.0,1664.759765625,0.0,13.1209554672241,41.613899230957,0.0
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.40824830532074,607.423950195312,6.77005577087402,10.3320922851562,2.0,0.0,534.887145996094,5.01094913482666,0.0,480.387420654297,0.0,2.88502788543701,0.0,0.0,0.0,0.0,1.86324608325958,10.0,0.0,1.19251394271851,9.97931575775146,0.102062076330185,0.754846334457397,6.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.0833333358168602,0.471256941556931,0.0510310381650925,0.0,3.91727495193481,1.0,0.0,4.280442237854,0.0,0.603022694587708,2.63239216804504,4.80735492706299,0.0,0.0,1.68460559844971,1.06619608402252,0.0,0.665526151657104,0.0,0.408098042011261,52.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,444.0,0.0,0.0,0.0,0.0,0.0,239.0,0.0,15.159595489502,0.5,0.0,0.0,0.0,14.0,2.20812511444092,0.0,0.0,11.0769233703613,0.0,0.0,0.0,13.0909090042114,1339.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.892023622989655,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,0.0,0.0,11.0,14.7744693756104,0.0,0.0,13.3320922851562,0.0,0.0,645.704162597656,0.0,13.6641836166382,2.0,625.938781738281,0.0,10.6484184265137,11.3320922851562,0.0
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,151.069259643555,2.91421365737915,2.0,2.0,0.0,106.416702270508,1.70710682868958,0.0,62.8760070800781,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,4.8284273147583,0.0,0.0,2.91421365737915,0.0,0.0,0.666666686534882,0.0,0.200000002980232,0.0,0.0,0.0,3.61440801620483,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.58496260643005,0.0,0.0,0.5,0.25,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,331.0,0.0,0.0,0.0,0.0,0.0,0.0,0.730972766876221,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,6.0,0.0,0.0,5.0,0.0,0.0,218.281509399414,0.0,4.0,2.0,191.182907104492,0.0,4.8284273147583,3.0,0.0
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