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

SMILES,BCUTc-1l,ALogp2,XLogP,Wnu1.unity,ATSc1,MDEC-23,nAtomP,Wlambda3.unity,ATSc2,khs.aasC,ATSc3,VP-0,WNSA-1,DPSA-1,MolecularWeight,khs.sssN,C1SP2,Weta1.unity,khs.dsCH,RNCG,nHBAcc,MolarRefractivity,LogP,PNSA-1,WT.unity
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InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,-0.389461129903793,0.465533286333084,1.72500002384186,0.0833263471722603,0.132066652178764,0.0,1.0,4.03101253509521,-0.0442661456763744,0.0,-0.0192883852869272,4.1069188117981,29.2268714904785,203.831756591797,76.0539979934692,0.0,1.0,0.506578862667084,1.0,0.64323902130127,1.0,25.589,1.3755,80.2295074462891,5.22858619689941
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,-0.370866566896439,0.357484400272369,2.49000000953674,0.0140280239284039,0.22432616353035,6.39105892181396,11.0,7.98570966720581,-0.058200765401125,3.0,-0.0277833975851536,7.18846654891968,59.2276840209961,98.7098236083984,172.098996162415,,0.0,0.1895522326231,0.0,0.34218618273735,1.0,50.8454,2.0989,149.169662475586,10.264087677002
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,-0.22370083630085,0.0660490021109581,3.71399998664856,0.036044355481863,0.0553007423877716,0.0,0.0,13.4673862457275,-0.0339591838419437,0.0,0.00485041877254844,8.69213008880615,64.9969177246094,241.995147705078,160.22200012207,0.0,0.0,0.357327431440353,0.0,0.287759810686111,0.0,55.232,3.2728,129.655258178711,15.0693387985229
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,-0.196245178580284,0.440497696399689,2.09400010108948,0.13570274412632,0.0292397048324347,0.0,0.0,2.02717113494873,-0.0119639169424772,0.0,-0.00245509226806462,4.37817478179932,58.561164855957,47.5525207519531,115.93699836731,0.0,0.0,0.545365214347839,0.0,0.578054189682007,0.0,24.085,1.7913,159.640029907227,3.16549682617188
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,-0.152797445654869,2.98598408699036,3.41400003433228,0.161033242940903,0.0,0.0,0.0,1.79048943519592,0.0,0.0,0.0,4.24264049530029,9.84742736816406,241.743225097656,72.0659980773926,0.0,0.0,0.395489364862442,0.0,0.16666667163372,0.0,27.702,2.3406,32.1719703674316,4.15405702590942
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,-0.436813324689865,0.0145926401019096,0.284000009298325,0.129650875926018,0.0985156670212746,0.0,1.0,1.65936064720154,-0.0160895828157663,0.0,-0.0282708369195461,2.65432047843933,38.094841003418,119.940933227539,50.0399990081787,0.0,0.0,0.444437712430954,0.0,0.836042761802673,1.0,15.904,0.91998,111.246971130371,2.69310283660889
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-0.357007056474686,0.527802228927612,0.824000000953674,3.10620862364885e-09,0.174045920372009,2.94168281555176,7.0,2.93688654899597,-0.0772964432835579,2.0,-0.0458218418061733,4.76037120819092,57.1922721862793,-21.5868396759033,125.513997077942,0.0,2.0,0.177671164274216,0.0,0.46602588891983,1.0,30.9118,1.4406,174.586715698242,4.59450578689575
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,-0.274719625711441,2.97493505477905,2.15199995040894,0.0924795866012573,0.196656435728073,8.1523790359497,9.0,7.6189489364624,-0.136885419487953,2.0,0.0705021992325783,9.07907676696777,63.3928298950195,216.636703491211,174.13799571991,1.0,1.0,0.411449581384659,0.0,0.296509265899658,2.0,58.4305,2.477,131.931213378906,11.1827583312988
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.378271877765656,0.963931262493134,1.32000005245209,0.235135793685913,0.168171614408493,0.0,0.0,2.23458290100098,-0.0867317318916321,0.0,-0.0128095149993896,4.90824842453003,8.00376510620117,229.634002685547,76.0539979934692,0.0,0.0,0.543778598308563,0.0,0.77616161108017,1.0,26.762,1.4313,28.017599105835,4.54572582244873
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,-0.360438227653503,1.82276999950409,2.50799989700317,0.000888060894794762,0.122532144188881,9.12838077545166,15.0,13.3754463195801,-0.0151886167004704,3.0,-0.0406317636370659,8.03779315948486,85.9156112670898,96.8548889160156,188.144995689392,,0.0,0.512047529220581,0.0,0.348272353410721,2.0,58.7248,3.8076,184.458526611328,15.4024648666382
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-0.211416080594063,4.09536170959473,1.47800004482269,0.129453256726265,0.0975742936134338,2.0,2.0,1.79044222831726,-0.048042967915535,0.0,0.0221733059734106,4.88910722732544,48.9646186828613,-23.8192291259766,118.949996948242,0.0,1.0,0.335933178663254,0.0,0.359045296907425,0.0,30.58,2.0202,162.536315917969,3.93527722358704
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,-0.355016529560089,3.85768890380859,2.00699996948242,0.0659383535385132,0.866661727428436,3.79021191596985,4.0,11.3509302139282,-0.566419005393982,0.0,0.359758257865906,13.9392910003662,76.5931091308594,378.882202148438,311.21199798584,0.0,2.0,0.357708334922791,0.0,0.166259571909904,6.0,77.791,2.7724,122.692733764648,17.8810977935791
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,-0.143577560782433,0.722500026226044,4.76599979400635,0.333327800035477,0.0,13.856406211853,0.0,1.74762380123138,0.0,0.0,0.0,6.55204153060913,3.9360523223877,297.276062011719,120.109996795654,0.0,0.0,0.482677340507507,0.0,0.106487363576889,0.0,41.662,2.8326,12.2335252761841,5.24281787872314
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,-0.436738908290863,1.02616894245148,1.36600005626678,0.126800000667572,0.196927860379219,0.0,2.0,5.40285921096802,-0.032428715378046,0.0,-0.0564901493489742,6.1370677947998,48.6574440002441,167.390731811523,124.101997375488,0.0,0.0,0.468714028596878,0.0,0.370631188154221,2.0,38.928,2.37416,119.645202636719,7.41296100616455
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-0.293960005044937,2.86049580574036,1.76499998569489,0.059146910905838,0.177293866872787,6.83080291748047,8.0,4.77367258071899,-0.0383771881461143,3.0,-0.0222157519310713,7.40808582305908,103.404762268066,-55.1141548156738,182.992995262146,0.0,0.0,0.22922171652317,0.0,0.451696962118149,1.0,46.4665,3.196,241.577194213867,6.88205337524414
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,-0.385159432888031,0.553238451480865,1.57599997520447,0.0327118970453739,0.121041655540466,1.65096366405487,1.0,21.3908653259277,-0.0234891343861818,0.0,-0.035192534327507,5.02956867218018,165.985900878906,96.5781478881836,88.0649976730347,0.0,0.0,0.562366247177124,0.0,0.633243381977081,1.0,30.206,1.7656,264.950439453125,26.3482475280762
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,-0.258825659751892,2.2284517288208,1.89400005340576,0.0550714135169983,0.0349450334906578,8.07939052581787,13.0,8.08699131011963,-0.0157572962343693,2.0,-0.00495727034285665,7.27350282669067,75.5202407836914,105.598617553711,158.138996124268,0.0,0.0,0.441197723150253,0.0,0.323671162128448,1.0,56.1667,3.4302,169.705078125,10.4574794769287
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,-0.359882533550262,4.75022029876709,1.70000004768372,0.0271290224045515,0.0554654262959957,5.11154460906982,7.0,4.02115106582642,-0.0229606665670872,4.0,0.00449051754549146,6.6019139289856,34.6677856445312,209.209167480469,124.097996711731,,0.0,0.272726744413376,0.0,0.535416007041931,0.0,42.3178,2.3174,89.3642959594727,7.88849020004272
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.322622269392014,9.18393039703369,4.16699981689453,0.0478857606649399,0.323851048946381,0.0,4.0,9.69216060638428,-0.247291162610054,0.0,0.179173097014427,12.3679056167603,45.5755271911621,310.204467773438,255.261001586914,0.0,0.0,0.401109039783478,0.0,0.313799649477005,2.0,73.22,4.4208,92.1602249145508,13.6399726867676
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,-0.391886323690414,0.0472627617418766,2.51300001144409,0.136001110076904,0.0787063166499138,11.3998241424561,6.0,6.45881986618042,-0.021764824166894,1.0,-0.0196638964116573,7.81709241867065,38.8472328186035,240.331619262695,160.130995750427,0.0,0.0,0.457093149423599,0.0,0.430741906166077,1.0,53.6578,2.7051,91.6852493286133,9.04520225524902
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,-0.414708852767944,5.48824310302734,0.866999983787537,0.315891414880753,0.137965649366379,0.0,2.0,2.35636472702026,-0.134289294481277,0.0,0.106705017387867,5.80058479309082,49.2932548522949,94.9723739624023,122.105997085571,1.0,0.0,0.57735800743103,0.0,0.301102817058563,1.0,44.1967,-1.2291,135.034622192383,6.40154218673706
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,-0.419851034879684,0.25482302904129,-0.462000012397766,0.140021905303001,0.158862069249153,0.0,0.0,3.50402116775513,-0.0632346495985985,0.0,-0.0640473663806915,4.0685338973999,27.669153213501,161.81413269043,78.0499982833862,0.0,0.0,0.480889290571213,0.0,0.51308262348175,2.0,26.5532,-1.438,83.92919921875,5.03438329696655
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,-0.178678497672081,3.29277324676514,3.00399994850159,0.0352400131523609,0.00322314188815653,0.0,4.0,6.27623462677002,-0.0013001092011109,0.0,-4.49999570264481e-05,4.30940103530884,18.3759288787842,192.55908203125,72.0659980773926,0.0,0.0,0.442240983247757,4.0,0.217903792858124,0.0,29.628,2.1386,59.1234664916992,7.36723661422729
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,-0.131098002195358,10.5521020889282,3.66599988937378,0.128792196512222,0.0196872893720865,0.0,0.0,7.02763795852661,0.00226076738908887,0.0,-0.0132690677419305,9.11999607086182,34.5773582458496,234.657928466797,160.22200012207,0.0,0.0,0.514784038066864,0.0,0.182692155241966,0.0,54.688,3.9648,85.3153839111328,9.72897052764893
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-0.310205847024918,4.44577217102051,2.5090000629425,0.0501040518283844,0.312301576137543,13.8095893859863,15.0,8.34005832672119,-0.11192474514246,5.0,-0.0392301380634308,10.203085899353,153.462997436523,-40.1805839538574,259.046993255615,0.0,1.0,0.449338644742966,1.0,0.283772706985474,1.0,68.3655,4.5982,287.231719970703,11.5657291412354
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,-0.302477806806564,0.203581437468529,2.52900004386902,0.0620730444788933,0.0165861845016479,7.17834424972534,7.0,9.32266330718994,-0.00550848431885242,2.0,-0.00387956527993083,7.00807189941406,32.3315467834473,243.977066040039,134.116996765137,,0.0,0.401389271020889,0.0,0.402765035629272,1.0,49.4664,2.6114,80.0237274169922,11.2567272186279
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,-0.316265761852264,3.63855624198914,2.86299991607666,0.11785963177681,0.562454223632812,10.5222234725952,6.0,7.03883028030396,-0.290809392929077,1.0,0.122864536941051,10.7184152603149,105.239738464355,163.475616455078,232.149993896484,,2.0,0.366777539253235,0.0,0.19729195535183,4.0,66.902,1.9715,192.133529663086,11.2271699905396
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,-0.316609382629395,2.94053912162781,3.34800004959106,0.0383068658411503,0.536570012569427,5.6851863861084,3.0,14.0192394256592,-0.333994030952454,0.0,0.121945731341839,11.7040605545044,120.670440673828,360.710876464844,232.149993896484,0.0,2.0,0.389172554016113,0.0,0.204083532094955,4.0,70.202,3.2334,171.484741210938,19.6825199127197
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InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,-0.196194723248482,0.23843689262867,4.36999988555908,0.0515090674161911,0.0292395427823067,0.0,0.0,7.96894454956055,-0.011964843608439,0.0,-0.0024591232649982,7.20660161972046,33.4819869995117,203.812133789062,163.980997085571,0.0,0.0,0.608630418777466,0.0,0.310888767242432,0.0,42.553,3.3517,88.1052474975586,9.24954032897949
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,-0.360442668199539,1.5815577507019,5.78499984741211,0.0531878545880318,0.0561558976769447,7.14251279830933,7.0,18.7195739746094,-0.0182656440883875,2.0,-0.0116285877302289,10.4134693145752,202.513656616211,115.875709533691,196.163994789124,0.0,0.0,0.390573114156723,0.0,0.343831390142441,0.0,69.8038,4.6853,290.555755615234,22.254976272583
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.383398681879044,0.103555239737034,0.61599999666214,0.0217084884643555,0.193338453769684,5.02304172515869,10.0,6.40905666351318,-0.0884026512503624,2.0,-0.0306450296193361,6.15104198455811,48.6448249816895,111.652755737305,142.09299659729,,1.0,0.32050621509552,0.0,0.321144431829453,2.0,43.5046,2.0001,130.521530151367,8.59343338012695
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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-,-0.316517621278763,0.403479039669037,2.51799988746643,0.0406766049563885,0.496383905410767,13.060170173645,15.0,18.3544864654541,-0.367459028959274,3.0,0.152542471885681,11.9560508728027,115.354423522949,295.347381591797,266.190993309021,1.0,1.0,0.417491257190704,4.0,0.199881196022034,2.0,78.9502,2.9351,177.418182373047,22.1139850616455
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,-0.377006977796555,0.296916007995605,1.25800001621246,0.0155079327523708,0.506510674953461,7.06555128097534,11.0,5.21732902526855,-0.212684229016304,4.0,0.010284423828125,7.4040093421936,52.1412086486816,159.052749633789,172.094995498657,,1.0,0.173913151025772,1.0,0.265454649925232,1.0,46.5983,1.2219,126.524864196777,9.02014827728271
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InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,-0.34079173207283,0.680955052375793,1.65600001811981,0.0647741556167603,0.163337916135788,10.4424104690552,8.0,11.8535442352295,-0.084105484187603,3.0,-0.00287097902037203,8.3888578414917,81.4700317382812,150.556091308594,186.148995399475,,0.0,0.256723523139954,0.0,0.30671900510788,1.0,61.6284,2.8478,167.669799804688,14.3385515213013
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,-0.316010445356369,6.75272178649902,4.80000019073486,0.043932992964983,0.0639917030930519,0.0,0.0,17.2466583251953,-0.0352888740599155,0.0,-7.01408644090407e-05,9.5710678100586,35.1491165161133,478.494720458984,158.138996124268,0.0,0.0,0.52427875995636,0.0,0.368350714445114,1.0,62.0774,2.7104,58.9383087158203,20.4667892456055
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.32416495680809,2.21414399147034,2.26799988746643,0.168752834200859,0.290997445583344,0.333333343267441,6.0,5.85041332244873,-0.213393092155457,0.0,0.0626395270228386,8.55198383331299,48.8249359130859,163.022735595703,176.15599822998,0.0,1.0,0.597961962223053,1.0,0.286701619625092,2.0,53.1588,1.6742,120.71720123291,9.51439571380615
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,-0.385161161422729,1.74187207221985,2.71399998664856,0.0610587000846863,0.121041655540466,1.91925978660583,1.0,8.79023838043213,-0.0234891343861818,0.0,-0.0351925380527973,6.44378232955933,33.1006469726562,276.517761230469,112.086997032166,0.0,0.0,0.361443102359772,0.0,0.516848385334015,1.0,39.44,2.5458,76.915771484375,10.3110380172729
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.402844548225403,0.499707609415054,0.526000022888184,0.145684495568275,0.168022021651268,0.0,0.0,1.6608407497406,-0.0895852074027061,0.0,0.00557419145479798,3.23667550086975,13.8613796234131,182.6142578125,64.0429983139038,0.0,0.0,0.615275859832764,0.0,0.874144494533539,1.0,20.053,0.7968,49.2934608459473,3.3127429485321
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,-0.166104257106781,0.0317552387714386,4.42999982833862,0.0748876109719276,0.0531855337321758,0.0,0.0,5.76131582260132,-0.029333308339119,0.0,0.00139558664523065,10.1063442230225,36.1917877197266,291.232574462891,184.243999481201,0.0,0.0,0.482394248247147,0.0,0.244894787669182,0.0,64.466,4.053,80.1523666381836,11.0373706817627
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,-0.436738014221191,0.190969005227089,0.228000000119209,0.0664753913879395,0.197031334042549,0.0,2.0,4.7239203453064,-0.0318293534219265,0.0,-0.0521659031510353,4.72285413742065,44.6637115478516,113.835678100586,100.079998016357,0.0,0.0,0.499982208013535,0.0,0.436140477657318,2.0,29.694,1.59396,123.665260314941,5.90358018875122
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,-0.268017917871475,4.56164169311523,1.71099996566772,0.203009754419327,0.226065590977669,0.0,0.0,1.92081439495087,-0.172798112034798,0.0,0.0812896341085434,8.62393379211426,82.3107299804688,-85.4212799072266,303.758996963501,0.0,0.0,0.54167377948761,0.0,0.304477363824844,2.0,41.6877,2.6972,225.344085693359,4.16093397140503
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,-0.361396819353104,0.400562405586243,1.5789999961853,0.0711334422230721,0.227745860815048,12.3619976043701,15.0,9.78445529937744,-0.081594318151474,4.0,-0.0167389214038849,7.92147779464722,104.313491821289,98.9151306152344,192.128994941711,0.0,0.0,0.474866569042206,0.0,0.285271525382996,0.0,56.2876,2.8901,204.984634399414,12.065936088562
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,-0.385824024677277,0.204575285315514,0.989000022411346,1.7478924974057e-07,0.196223646402359,5.67623996734619,9.0,3.35917139053345,-0.0632289424538612,2.0,-0.00166911992710084,4.74221324920654,43.2385864257812,51.7171516418457,116.074996948242,,1.0,0.160437285900116,1.0,0.419312238693237,1.0,33.4943,1.2047,134.673080444336,5.49133348464966
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-0.385817587375641,0.819024980068207,1.53100001811981,3.73899382566378e-08,0.211717575788498,7.48569059371948,9.0,3.32756996154785,-0.0657668933272362,3.0,0.00831478927284479,6.62882375717163,67.758186340332,-23.4409122467041,195.978996276855,,1.0,0.144943758845329,1.0,0.421178668737411,1.0,41.1943,1.9672,190.016235351562,5.90590333938599
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,-0.377409696578979,2.38177490234375,2.40899991989136,0.117000058293343,0.0844341218471527,1.5,2.0,4.95064163208008,-0.0301464945077896,0.0,-0.0126842586323619,7.01612758636475,48.5762825012207,192.758270263672,124.097996711731,0.0,0.0,0.465959012508392,0.0,0.458809375762939,1.0,43.5288,1.8068,114.937301635742,7.71058702468872
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,-0.360418170690536,1.65559685230255,1.33800005912781,0.0165020003914833,0.0563906729221344,5.65685415267944,7.0,4.18087196350098,-0.0184875503182411,2.0,-0.0115306871011853,4.75661468505859,41.2106513977051,136.17268371582,100.0759973526,,0.0,0.12500037252903,0.0,0.574418127536774,0.0,32.8438,1.7006,113.483985900879,5.94295644760132
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,-0.380506157875061,2.13685917854309,1.45500004291534,0.0154944220557809,0.138233870267868,5.67623996734619,8.0,3.3443751335144,-0.0584898926317692,2.0,-0.0137306666001678,5.29499959945679,33.5717315673828,90.2021942138672,112.086997032166,,1.0,0.117650702595711,1.0,0.487374514341354,1.0,36.5665,1.8075,108.95760345459,5.96286916732788
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,-0.315172463655472,2.52079129219055,1.24699997901917,0.010384626686573,0.305643141269684,7.06555128097534,9.0,6.8422679901123,-0.206847339868546,2.0,0.0992873162031174,6.75979089736938,72.6611862182617,28.9819450378418,163.538995742798,,1.0,0.111131846904755,0.0,0.361276686191559,2.0,42.7915,2.1266,183.498031616211,8.5863389968872
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,-0.39753195643425,0.0933302491903305,1.06700003147125,0.093805730342865,0.445106387138367,4.06965494155884,5.0,5.8161678314209,-0.265867084264755,0.0,0.0227506589144468,7.33762884140015,35.9178848266602,196.339050292969,156.095995903015,0.0,2.0,0.454340040683746,0.0,0.335267573595047,3.0,44.747,1.2847,93.6326446533203,8.65776824951172
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,-0.385704457759857,0.349517434835434,2.83400011062622,0.0268864165991545,0.381280779838562,5.85380077362061,10.0,3.90871024131775,-0.168750241398811,3.0,0.113098442554474,6.57686805725098,98.2087860107422,-120.400382995605,203.074994087219,,0.0,0.212948366999626,0.0,0.303528368473053,0.0,41.9308,2.8424,253.730163574219,6.82748365402222
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,-0.34377533197403,,1.71000003814697,,0.359296292066574,5.55315780639648,10.0,,-0.113232351839542,2.0,0.0085165724158287,4.66486310958862,,,132.073996543884,,1.0,,0.0,,2.0,31.5915,0.1939,,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,-0.394006848335266,1.6643580198288,1.5809999704361,0.178974092006683,0.159825444221497,2.0,0.0,2.16887307167053,-0.0318429954349995,0.0,-0.0662257596850395,6.36669921875,49.205738067627,14.6564540863037,211.839997291565,0.0,0.0,0.297482430934906,0.0,0.587085962295532,1.0,33.5948,1.1371,153.231704711914,3.77889180183411
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InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,-0.359797745943069,1.91739404201508,1.87699997425079,1.23288446118863e-08,0.0548681356012821,10.127366065979,11.0,4.57835388183594,-0.0177934989333153,1.0,-0.00858565140515566,5.98866558074951,43.5372314453125,97.2018127441406,136.108996391296,0.0,0.0,0.37578746676445,0.0,0.480864614248276,0.0,45.6128,2.5454,125.229232788086,7.26647043228149
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InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,-0.33116340637207,0.812521934509277,7.94600009918213,0.0819923281669617,0.195466756820679,16.7050762176514,17.0,12.415018081665,-0.114227257668972,3.0,0.0304748676717281,14.2777471542358,98.699104309082,221.785278320312,272.217992782593,0.0,1.0,0.37952521443367,5.0,0.239072218537331,2.0,87.3455,3.5702,173.516220092773,16.0377979278564
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InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,-0.30195426940918,1.75244641304016,1.72500002384186,0.118276685476303,0.166648954153061,14.7861557006836,15.0,7.77914237976074,-0.048370897769928,4.0,-0.0148881059139967,9.23829460144043,125.531173706055,43.4466972351074,221.601994514465,0.0,0.0,0.448485136032104,0.0,0.273009747266769,2.0,65.7389,3.1532,239.904281616211,10.8937797546387
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InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,-0.385158747434616,0.37136834859848,2.08400011062622,0.104123398661613,0.121041633188725,2.82842707633972,1.0,4.6017165184021,-0.0234892535954714,0.0,-0.0351933613419533,5.8998122215271,31.2346954345703,197.997634887695,100.0759973526,0.0,0.0,0.466314733028412,0.0,0.574389457702637,1.0,34.753,2.0116,84.9161376953125,6.58166885375977
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InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,-0.302492558956146,2.57025027275085,4.80499982833862,0.0402465611696243,0.0165861845016479,7.18781900405884,7.0,20.3174495697021,-0.00550848431885242,2.0,-0.00387956574559212,9.83649921417236,64.3148956298828,362.190673828125,182.160995483398,,0.0,0.448701828718185,0.0,0.313850402832031,1.0,67.9344,4.1718,110.341178894043,22.2458839416504
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,-0.373908698558807,4.95507621765137,1.69799995422363,,1.19096875190735,0.0,9.0,,-0.702683985233307,4.0,0.162173941731453,31.0321674346924,,,312.242992401123,4.0,2.0,,2.0,,12.0,88.9521,2.3096,,
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,-0.375307023525238,0.23078416287899,1.14999997615814,0.0528576150536537,0.600448369979858,7.30836629867554,11.0,5.74583053588867,-0.300472497940063,4.0,-0.0339058563113213,8.36504364013672,40.2864990234375,237.349014282227,184.105995178223,,1.0,0.402952522039413,1.0,0.257154077291489,1.0,51.4855,1.5249,94.4943389892578,10.1383676528931
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,-0.406791627407074,1.40327715873718,3.67700004577637,0.0290560722351074,0.125168293714523,0.0,2.0,14.8468027114868,-0.0677591934800148,0.0,-0.0168351531028748,7.3969612121582,34.4126739501953,302.901916503906,136.108996391296,0.0,0.0,0.50887668132782,0.0,0.435015439987183,1.0,48.2378,2.3426,75.7363433837891,16.3718414306641
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,-0.313052445650101,2.35745310783386,1.79200005531311,0.0585124157369137,0.545748293399811,9.16719913482666,12.0,6.51366281509399,-0.363224506378174,2.0,0.191436752676964,9.35660743713379,93.0246963500977,158.719711303711,208.127994537354,0.0,2.0,0.317009389400482,0.0,0.216043516993523,4.0,58.355,2.04,179.607192993164,11.7105026245117
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InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,-0.298838943243027,0.196958437561989,2.28099989891052,0.0242190882563591,0.214866414666176,7.06555128097534,11.0,5.78904867172241,-0.0242531280964613,3.0,-0.050526425242424,7.53790283203125,90.7022552490234,-83.0974349975586,193.544995307922,,0.0,0.173875033855438,0.0,0.377435147762299,1.0,50.2785,2.974,234.743286132812,8.05394172668457
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,-0.320906460285187,0.710817635059357,2.39800000190735,0.000561494089197367,0.13884799182415,5.85380077362061,13.0,4.63372945785522,0.0146657396107912,3.0,-0.0127670802175999,6.33682155609131,93.1558227539062,-71.5015258789062,178.082996368408,0.0,0.0,0.149154305458069,0.0,0.342803776264191,1.0,48.4984,2.1316,234.433547973633,7.13510608673096
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InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,-0.415068060159683,0.00383161008358002,0.284000009298325,0.0728259459137917,0.364665746688843,2.37841415405273,5.0,6.73101568222046,-0.197417542338371,0.0,-0.0012507796054706,5.3326244354248,34.7658348083496,154.492156982422,120.062996864319,0.0,2.0,0.414493232965469,1.0,0.358029544353485,3.0,32.8368,0.0963999999999998,98.7620239257812,8.2238655090332
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,-0.363886028528214,7.30620908737183,3.62899994850159,0.040633000433445,0.0296331718564034,0.0,0.0,13.1497745513916,-0.0120891109108925,0.0,-0.00252518872730434,7.23420429229736,24.2202339172363,341.798492431641,122.105997085571,0.0,0.0,0.423717588186264,0.0,0.432430922985077,1.0,47.8821,1.9789,53.8764495849609,14.6149778366089
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InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,-0.38946196436882,0.941482067108154,2.29399991035461,0.0661201551556587,0.132066652178764,0.0,1.0,5.59165668487549,-0.0442661456763744,0.0,-0.0192883871495724,4.81402587890625,31.7909164428711,234.709503173828,88.0649976730347,0.0,1.0,0.532184302806854,1.0,0.577871263027191,1.0,30.206,1.7656,80.3855361938477,6.80162477493286
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,-0.357960015535355,1.71767234802246,2.06800007820129,0.105151511728764,0.422109037637711,6.85405731201172,11.0,7.03343343734741,-0.309886932373047,3.0,0.124199606478214,9.65008163452148,74.7030487060547,208.878265380859,206.135994911194,0.0,0.0,0.47755691409111,0.0,0.240300014615059,2.0,61.4688,2.3227,147.976348876953,11.7643938064575
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.331851780414581,0.0158508103340864,0.680999994277954,0.0623694397509098,0.0238622296601534,1.0,3.0,3.06137943267822,0.00603731954470277,0.0,-0.0113967172801495,4.10153388977051,28.1599578857422,163.741668701172,78.0499982833862,0.0,0.0,0.399999469518661,0.0,0.520833790302277,0.0,25.1865,1.2465,84.5862426757812,5.02223443984985
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,-0.377485126256943,0.164998441934586,1.2960000038147,0.0182281564921141,0.300861477851868,5.65685415267944,8.0,6.94433689117432,-0.169206961989403,2.0,0.0110401967540383,6.1258978843689,38.9730567932129,187.386322021484,128.085996627808,,0.0,0.199999779462814,0.0,0.428198307752609,0.0,39.546,1.7038,100.398559570312,8.80247688293457
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InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,-0.287613570690155,0.235807359218597,1.09200000762939,0.0582027547061443,0.0510554276406765,7.38313722610474,7.0,4.24179935455322,-0.0239434111863375,2.0,-0.00264249811880291,6.09385824203491,32.6674766540527,170.499496459961,122.105997085571,0.0,0.0,0.241924837231636,0.0,0.481080412864685,1.0,43.0357,2.4763,92.0993576049805,6.83814668655396
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InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,-0.298121273517609,1.31675624847412,1.44700002670288,0.0109443170949817,0.2192153185606,7.17834424972534,11.0,10.2327766418457,-0.110812060534954,2.0,-0.00191934884060174,7.89691400527954,59.6539077758789,115.765640258789,162.126996040344,,1.0,0.128341361880302,3.0,0.335459798574448,2.0,55.867,1.9647,146.171585083008,12.3202323913574
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InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,-0.340509951114655,0.413577616214752,2.27300000190735,0.0704102888703346,0.423531085252762,5.91147565841675,11.0,6.30826616287231,-0.318206131458282,2.0,0.129867836833,9.09767532348633,55.3301696777344,247.860046386719,194.124995231628,,0.0,0.492841571569443,0.0,0.237805634737015,2.0,58.8218,2.3964,115.530754089355,11.4183282852173
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InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,-0.312032699584961,1.1972736120224,1.61099994182587,0.0572322569787502,0.272491365671158,2.37841415405273,5.0,7.34080743789673,-0.18455383181572,0.0,0.077339380979538,5.88541078567505,48.9499626159668,197.251541137695,116.074996948242,0.0,2.0,0.37943434715271,1.0,0.385390371084213,2.0,35.994,1.3716,114.719863891602,9.048828125
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,-0.339882403612137,1.36960208415985,2.72900009155273,0.0320355407893658,0.270854264497757,1.34123075008392,3.0,11.8682384490967,-0.165358111262321,0.0,0.0505840219557285,6.8520302772522,37.9661521911621,290.196380615234,128.085996627808,0.0,1.0,0.53840833902359,0.0,0.377485722303391,2.0,40.775,2.1298,83.1636123657227,13.1674776077271
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InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,-0.312787026166916,0.0384944416582584,3.22399997711182,0.0430682487785816,0.543782472610474,11.8791465759277,12.0,16.6854972839355,-0.37078720331192,2.0,0.163005366921425,12.1850347518921,182.205154418945,170.925933837891,256.171993255615,0.0,2.0,0.417568773031235,0.0,0.19098873436451,4.0,76.823,3.6004,262.110382080078,22.3878345489502
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InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,-0.303302735090256,3.3441436290741,1.37399995326996,0.0970145612955093,0.890281796455383,2.83482241630554,10.0,6.81440734863281,-0.734475255012512,0.0,0.798027396202087,9.51802349090576,83.1813430786133,176.732070922852,218.099994659424,1.0,0.0,0.365575730800629,0.0,0.167289659380913,7.0,52.905,1.7579,164.486129760742,11.1237840652466
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InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,-0.389826655387878,2.75427222251892,2.61899995803833,0.063328318297863,0.0722743794322014,4.44554471969604,6.0,7.70603322982788,-0.0152219869196415,1.0,-0.0169625096023083,7.74817848205566,42.8417854309082,194.989944458008,148.119996070862,,0.0,0.37044495344162,0.0,0.453823357820511,1.0,51.0608,2.3901,105.515960693359,10.0124683380127
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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,-0.345452636480331,0.0837523564696312,2.61700010299683,0.0204511098563671,0.142325967550278,3.94154000282288,7.0,10.6684427261353,-0.0705810636281967,1.0,-0.0114163802936673,6.91631984710693,36.6289939880371,228.286026000977,136.108996391296,,0.0,0.319963276386261,0.0,0.467953950166702,0.0,46.845,2.8655,89.8014144897461,12.2850580215454
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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,-0.359632253646851,2.28070402145386,2.125,0.0162337571382523,0.308171808719635,11.4499855041504,16.0,11.3785829544067,-0.16556915640831,3.0,0.0665507242083549,8.45986270904541,95.0146102905273,82.8752212524414,204.139994621277,,1.0,0.111463487148285,0.0,0.269535571336746,1.0,59.5073,2.6114,198.22541809082,13.843789100647
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InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,-0.344098448753357,,3.46499991416931,,0.114621914923191,3.04182171821594,7.0,,-0.0831901207566261,1.0,0.0192621946334839,9.43906593322754,,,122.105997085571,,0.0,,0.0,,0.0,46.008,1.8833,,
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InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,-0.30733922123909,5.20843696594238,1.80599999427795,0.0904033333063126,0.273807913064957,5.66530609130859,6.0,9.77006149291992,-0.19857931137085,1.0,0.113355398178101,7.61746168136597,82.9755401611328,129.19450378418,164.118995666504,,2.0,0.312854081392288,0.0,0.3036068379879,2.0,51.052,2.3059,173.931762695312,12.1901369094849
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InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,-0.34601041674614,0.0262764096260071,0.460999995470047,0.0197766050696373,0.57926207780838,8.09800910949707,13.0,11.6667966842651,-0.393903344869614,3.0,0.214499562978745,8.4423942565918,66.9540863037109,191.934280395508,198.112995147705,,2.0,0.261620342731476,0.0,0.199860855937004,5.0,53.5334,0.842,141.171035766602,13.9511137008667
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,-0.35136878490448,1.03571331501007,1.87999999523163,0.0704597383737564,0.191857397556305,1.80720400810242,3.0,6.44729042053223,-0.0930832847952843,0.0,0.00166334968525916,5.18388891220093,28.1931972503662,170.637252807617,104.063997268677,0.0,1.0,0.608396947383881,0.0,0.406344592571259,2.0,29.8355,0.3166,83.5009613037109,7.70158386230469
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,-0.389563649892807,0.606996834278107,1.51699995994568,0.179350942373276,0.070335641503334,0.0,0.0,2.96496176719666,-0.0165177080780268,0.0,-0.0177779365330935,5.36142730712891,13.6586685180664,209.942092895508,88.0649976730347,0.0,0.0,0.502746939659119,0.0,0.643463611602783,1.0,31.2058,1.5574,45.412712097168,5.1540675163269
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,-0.421716451644897,2.40064024925232,1.9889999628067,0.05625881254673,0.0834003686904907,0.0,0.0,6.77042150497437,-0.0336307436227798,0.0,-0.00744553282856941,4.98274755477905,26.8669261932373,267.500030517578,88.0649976730347,0.0,0.0,0.571383416652679,0.0,0.607556700706482,1.0,31.2278,1.559,66.9372863769531,7.94303369522095
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,-0.339879035949707,0.0737122520804405,0.663999974727631,0.0601187683641911,0.27106586098671,0.5,3.0,4.4611930847168,-0.165058046579361,0.0,0.0493601150810719,4.02360343933105,25.1053237915039,167.667434692383,80.0419979095459,0.0,1.0,0.428512752056122,0.0,0.507239401340485,2.0,22.307,0.5694,77.7062377929688,5.62419986724854
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InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,-0.302646368741989,1.33888041973114,-0.279000014066696,,0.426204115152359,6.88320255279541,6.0,,-0.297101676464081,1.0,0.0765573084354401,9.9805326461792,,,148.123996734619,1.0,0.0,,0.0,,6.0,47.5849,2.0004,,
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InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,-0.385164618492126,6.10979509353638,4.98999977111816,0.0298453364521265,0.121041655540466,2.17015647888184,1.0,19.5585842132568,-0.0234891343861818,0.0,-0.0351925380527973,9.27220916748047,49.991813659668,364.156646728516,160.130995750427,0.0,0.0,0.395486861467361,0.0,0.377928704023361,1.0,57.908,4.1062,91.3999633789062,21.0737552642822
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,-0.360430359840393,3.48120975494385,3.28699994087219,0.156088009476662,0.0558780655264854,6.01988220214844,7.0,4.96545600891113,-0.0179907437413931,2.0,-0.0117741152644157,7.96372127532959,35.761547088623,198.591293334961,148.119996070862,,0.0,0.430959016084671,0.0,0.444610953330994,0.0,51.4238,3.0798,92.990463256836,8.18812561035156
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InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,-0.410298824310303,18.5795478820801,4.0939998626709,0.0863917246460915,0.182835400104523,7.58543252944946,13.0,6.59869480133057,0.00676719145849347,4.0,-0.0217955131083727,14.8610677719116,106.344146728516,36.5536499023438,228.11899471283,,0.0,0.255085617303848,0.0,0.328552484512329,0.0,64.4568,3.7685,221.63330078125,10.3680601119995
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,-0.301382839679718,0.413191825151443,3.64199995994568,,0.149913445115089,7.00166988372803,6.0,,-0.0812104940414429,1.0,-0.00811877008527517,8.18002986907959,,,148.123996734619,0.0,1.0,,0.0,,2.0,45.0881,0.9952,,
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InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,-0.357257932424545,13.5306262969971,4.97800016403198,0.116958893835545,0.24576410651207,11.9187173843384,7.0,7.58375930786133,-0.0381821095943451,8.0,-0.145644918084145,14.2394018173218,195.590866088867,-146.355987548828,353.974990844727,0.0,0.0,0.508551359176636,0.0,0.235388368368149,0.0,88.3816,6.0373,351.44482421875,11.8882808685303
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InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,-0.32553631067276,1.98584461212158,1.86500000953674,0.0785718932747841,0.361402928829193,6.4474196434021,11.0,10.7409057617188,-0.313795208930969,3.0,0.216979131102562,9.4819402694702,48.3031311035156,277.180236816406,192.132995605469,,0.0,0.333369135856628,0.0,0.249498307704926,3.0,62.1218,1.9836,100.861839294434,13.7575225830078
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,-0.309416651725769,13.7522306442261,4.17500019073486,0.124630577862263,0.571382164955139,3.48040437698364,11.0,5.14047956466675,-0.443670034408569,4.0,0.329808801412582,13.6315879821777,144.434844970703,82.7918701171875,339.502995491028,0.0,2.0,0.443756103515625,0.0,0.203916251659393,3.0,77.658,5.3687,248.830932617188,11.4761447906494
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-0.302669763565063,0.0277555603533983,0.372000008821487,0.0641861781477928,0.137390077114105,8.42163562774658,9.0,6.73094415664673,-0.0364430397748947,2.0,-0.0264582820236683,6.50210618972778,59.364185333252,107.585655212402,138.104996681213,,0.0,0.404513984918594,0.0,0.359585016965866,2.0,45.4759,1.8615,147.475341796875,8.82435703277588
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InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,-0.166103914380074,0.568817615509033,3.71399998664856,0.0426643118262291,0.0553007423877716,0.0,0.0,11.5020017623901,-0.0291747413575649,0.0,-0.0144477123394608,8.69213008880615,62.9058456420898,228.046768188477,160.22200012207,0.0,0.0,0.356668919324875,0.0,0.287921130657196,0.0,55.232,3.2728,129.276412963867,13.2226324081421
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.264029264450073,0.079185962677002,-0.0410000011324883,3.66515734429029e-10,0.0791397169232368,0.0,6.0,2.14247751235962,-0.0437007546424866,0.0,0.000813454913441092,3.33396482467651,33.5376968383789,108.368156433105,74.0619983673096,0.0,2.0,0.529670774936676,0.0,0.643164932727814,1.0,24.237,1.0816,105.206214904785,3.777024269104
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,-0.363880604505539,2.40560102462769,1.35300004482269,0.0984782353043556,0.0296331718564034,0.0,0.0,4.53242158889771,-0.0120891109108925,0.0,-0.00252518872730434,4.40577745437622,20.2337913513184,244.532669067383,74.0619983673096,0.0,0.0,0.354066967964172,0.0,0.59903472661972,1.0,29.4141,0.4185,56.5705261230469,6.00088024139404
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.213589757680893,4.8651123046875,2.37899994850159,0.208796977996826,0.149364098906517,2.0,0.0,1.79455101490021,-0.0248940158635378,0.0,-0.0746820494532585,5.39324426651001,50.9726676940918,-85.3328552246094,142.391996383667,0.0,0.0,0.336266696453094,0.0,0.336679548025131,0.0,31.081,2.0714,182.396682739258,3.443439245224
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,-0.360424399375916,0.221276164054871,2.37100005149841,0.0519233606755733,0.0561559088528156,7.00378656387329,7.0,6.92669820785522,-0.0182655863463879,2.0,-0.011628333479166,6.17082834243774,47.6949081420898,177.94270324707,124.097996711731,,0.0,0.35080361366272,0.0,0.49431374669075,0.0,42.1018,2.3447,116.220359802246,8.73444652557373
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,-0.381172746419907,0.0189612898975611,1.36099994182587,0.0344762094318867,0.44661208987236,5.08567523956299,13.0,4.62953615188599,-0.121785074472427,5.0,-0.0694768130779266,9.14608192443848,105.441566467285,-37.1114768981934,269.99399471283,,1.0,0.284739345312119,1.0,0.259337365627289,1.0,56.5683,2.4072,239.075302124023,8.242431640625
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.356726050376892,2.00732231140137,1.52999997138977,1.03840192000604e-09,0.219699308276176,6.60385465621948,9.0,3.90563297271729,-0.0362809859216213,4.0,-0.0604977905750275,6.81691455841064,94.8834915161133,-110.467483520508,184.988995552063,,0.0,0.279679358005524,0.0,0.396290302276611,1.0,42.8418,2.57068,247.171966552734,6.05528688430786
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,-0.348026484251022,2.88490223884583,2.10400009155273,0.0458736903965473,0.186987280845642,7.57937431335449,9.0,8.29017543792725,-0.0831747055053711,3.0,-0.00109663745388389,8.60137176513672,114.026565551758,57.3576278686523,209.010994911194,0.0,1.0,0.231047719717026,0.0,0.359549582004547,2.0,56.4768,3.9914,224.865325927734,10.34983253479
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,-0.421717911958694,3.37603878974915,2.55800008773804,0.0533597990870476,0.0834003686904907,0.0,0.0,8.32558250427246,-0.0336307436227798,0.0,-0.00744553282856941,5.68985414505005,13.0421209335327,290.165771484375,100.0759973526,0.0,0.0,0.524305582046509,0.0,0.561690390110016,1.0,35.8448,1.9491,36.0095634460449,9.67747688293457
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,-0.367689698934555,1.66952240467072,0.672999978065491,0.13773013651371,0.247973918914795,10.5838384628296,12.0,8.12745666503906,-0.0791632160544395,2.0,-0.00159189652185887,7.20324802398682,137.52685546875,150.123138427734,164.118995666504,0.0,0.0,0.38832825422287,1.0,0.342278242111206,2.0,48.86,2.0119,227.369171142578,14.9866533279419
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,-0.178226217627525,4.58302450180054,1.97000002861023,6.65981825243023e-10,0.0518310517072678,5.11154460906982,6.0,2.436115026474,-0.0133705800399184,2.0,-0.00369076454080641,5.57718801498413,81.803840637207,-75.3723678588867,142.971996307373,,0.0,0.304591923952103,0.0,0.321488827466965,0.0,36.462,2.9934,221.961242675781,4.6056113243103
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,-0.363888680934906,10.7518405914307,4.76700019836426,0.0309808291494846,0.0296331718564034,0.0,0.0,17.9280624389648,-0.0120891109108925,0.0,-0.00252518872730434,8.64841842651367,33.7740020751953,413.963775634766,146.127996444702,0.0,0.0,0.454435586929321,0.0,0.379638344049454,1.0,57.1161,2.7591,62.6336364746094,19.3941764831543
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,-0.297225445508957,1.6741771697998,1.12300002574921,0.00537804467603564,0.23455548286438,6.4474196434021,8.0,3.40777826309204,-0.0614552386105061,3.0,0.0141267096623778,5.72950744628906,63.7713050842285,-38.8912467956543,154.526995658875,,1.0,0.159876316785812,1.0,0.395281612873077,1.0,36.7975,2.2916,188.552856445312,5.5435585975647
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,-0.347115010023117,,3.06900000572205,,0.482461780309677,4.22385740280151,8.0,,-0.325257003307343,0.0,0.316541910171509,9.44855976104736,,,208.131995201111,0.0,2.0,,0.0,,5.0,54.7597,1.6093,,
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,-0.309928715229034,3.09443283081055,2.16300010681152,0.0718862041831017,0.116519190371037,8.07939052581787,13.0,8.18767738342285,-0.0512294694781303,2.0,-0.018239164724946,7.18175077438354,80.8506393432617,85.7693557739258,160.130995750427,0.0,0.0,0.530852019786835,0.0,0.38914880156517,0.0,52.958,3.4789,180.758285522461,10.4039793014526
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,-0.345477998256683,2.20017886161804,3.05200004577637,0.0146984504535794,0.157955780625343,6.27247476577759,8.0,18.1284694671631,-0.0744699761271477,2.0,-0.00885760132223368,8.83053398132324,48.0409469604492,322.474700927734,174.13799571991,,0.0,0.370968461036682,0.0,0.330033451318741,1.0,60.4914,3.2279,94.0806198120117,19.6839828491211
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,-0.356240749359131,5.35968780517578,3.04299998283386,2.98993829694894e-09,0.187801614403725,3.04182171821594,7.0,3.21140336990356,-0.0110658500343561,5.0,-0.0858092233538628,8.06013774871826,148.041488647461,-179.199142456055,229.876994132996,0.0,0.0,0.21870644390583,0.0,0.409644156694412,0.0,48.1468,4.0058,320.531097412109,5.61454486846924
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,-0.316491395235062,0.311363995075226,1.18900001049042,0.0469871535897255,0.566212594509125,3.0,3.0,10.2647762298584,-0.290453940629959,0.0,0.0839902088046074,6.75431346893311,42.3081169128418,173.73713684082,148.072996139526,0.0,2.0,0.45063641667366,0.0,0.253748625516891,4.0,37.883,0.5027,108.357009887695,11.7214794158936
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,-0.34372866153717,0.831196904182434,0.25,0.0219599436968565,0.240013897418976,4.52174520492554,9.0,4.64422512054443,-0.0934025794267654,4.0,-0.00152873003389686,6.41899108886719,50.628849029541,77.0226211547852,140.10099697113,0.0,1.0,0.210526078939438,0.0,0.361336678266525,2.0,40.0908,1.27568,141.010391235352,7.51774501800537
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,-0.369982093572617,0.0541492886841297,3.06900000572205,0.139296501874924,0.408514052629471,4.6288104057312,8.0,6.30538368225098,-0.299252420663834,0.0,0.287437975406647,9.89577293395996,86.5078201293945,130.964141845703,208.131995201111,0.0,2.0,0.464250057935715,0.0,0.212690114974976,5.0,56.702,1.7368,177.796112060547,9.93048667907715
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InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,-0.359939008951187,0.524320781230927,2.15799999237061,0.0575496666133404,0.274909675121307,8.5840425491333,10.0,7.13352394104004,-0.105018384754658,3.0,-0.00693767517805099,8.52628993988037,58.5192451477051,224.675964355469,178.125995635986,,1.0,0.432135373353958,1.0,0.315648287534714,2.0,57.0553,2.0509,123.87149810791,10.47767162323
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,-0.423144727945328,2.85238313674927,1.48199999332428,0.0166981816291809,0.0959816724061966,5.67623996734619,8.0,3.4072277545929,-0.0282039176672697,2.0,-0.0172173585742712,5.25661468505859,38.198314666748,68.9741592407227,110.094997406006,,0.0,0.124999172985554,0.0,0.465333878993988,1.0,35.894,1.86668,122.027770996094,5.8765287399292
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,-0.135899320244789,1.65276730060577,2.87599992752075,0.119970999658108,0.0211567878723145,0.0,0.0,5.59643411636353,0.0001715820399113,0.0,-0.0134859783574939,7.27469635009766,27.8000392913818,188.838577270508,136.200000762939,0.0,0.0,0.537144362926483,0.0,0.230910569429398,0.0,45.454,3.1846,79.7894515991211,7.83734178543091
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InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,-0.323054611682892,0.860256254673004,,,0.50348836183548,7.27411651611328,10.0,,-0.267260909080505,2.0,0.0627587363123894,10.0411748886108,,,154.103996276855,,1.0,,0.0,,6.0,46.8109,1.4455,,
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InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,-0.35959130525589,0.0982822477817535,1.42200005054474,0.0562240518629551,0.325040847063065,12.2879676818848,17.0,13.4082708358765,-0.166677996516228,4.0,0.0722829103469849,8.95986270904541,94.0629348754883,123.147567749023,218.146994590759,,1.0,0.227137327194214,0.0,0.233461573719978,2.0,63.9197,2.1936,188.2548828125,15.6777324676514
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InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,-0.395720273256302,1.32549166679382,-0.381000012159348,0.0607688538730145,0.163015842437744,4.19535875320435,6.0,6.67514133453369,-0.0769496932625771,1.0,0.00411953218281269,5.8251485824585,34.3335838317871,196.609786987305,126.093997001648,0.0,2.0,0.372665196657181,0.0,0.472192406654358,2.0,39.6438,1.0065,90.7859497070312,8.3606653213501
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InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,-0.372974097728729,0.293655604124069,1.3309999704361,0.10562202334404,0.590838313102722,5.08567523956299,11.0,6.14891386032104,-0.282817363739014,4.0,-0.110988728702068,9.28769397735596,55.918815612793,342.716369628906,196.116994857788,,0.0,0.42637825012207,0.0,0.246498793363571,1.0,56.1025,1.915,102.204689025879,10.5600671768188
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