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

SMILES,PPSA-1,DPSA-2,RotatableBonds,Weta2.unity,BCUTw-1l,PPSA-2,DPSA-3,PPSA-3,BCUTp-1h,MDEN-33,LogP,khs.sCl,WA.unity,khs.ssO,VPC-4,khs.sCH3,VPC-5,ALogP,RNCG,WV.unity,C1SP2,VPC-6,BCUTp-1l,khs.aasC,FPSA-1,nAtomLC,TPSA,MDEC-33,khs.ssCH2,FPSA-2,ATSc1,PNSA-1,FPSA-3,ATSc2,khs.dO,RPCG,ATSc3,SPC-4,PNSA-2,ATSc4,khs.sOH,SPC-5,PNSA-3,VP-0,HBA1,SPC-6,RHSA,ATSc5,VP-1,HBA2,VC-3,VP-2,Weta1.unity,VC-4,MDEN-13,WD.unity,MDEO-12,VC-5,VP-3,MDEC-11,VP-4,Kier2,MDEC-12,VP-5,khs.dssC,Kier3,MDEC-13,RNCS,VP-6,BCUTc-1h,WT.unity,khs.aaCH,MDEC-14,VP-7,nRotB,ECCEN,Wlambda3.unity,C3SP2,WPSA-1,WPSA-2,FNSA-1,RPCS,WPSA-3,XLogP,SCH-5,Wlambda1.unity,VCH-5,FNSA-2,SCH-6,fragC,WPOL,VCH-6,TopoPSA,FNSA-3,SCH-7,RPSA,MolarRefractivity,VCH-7,MDEN-22,ATSm1,Wlambda2.unity,WK.unity,MDEN-23,FractionRotatableBonds,ATSm2,ATSp2,ATSm3,SC-3,nHBAcc,WNSA-1,MDEC-22,ATSm4,MLogP,nAtom,SC-4,KierShape2,WNSA-2,SP-2,khs.ssNH,ATSp3,SP-3,ATSp4,SC-5,MDEC-23,ATSm5,KierShape3,PolarSurfaceArea,WNSA-3,C2SP3,SP-4,THSA,Wnu1.unity,Weta3.unity,SP-5,ATSp5,NumberOfHal,SP-6,BCUTw-1h,apol,HeteroCycles,SP-7,khs.sssN,Wnu2.unity,nAtomP,khs.dsN,AMR,bpol,DPSA-1
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,181.317504882812,123.599174499512,1.0,0.491840690374374,11.9985990524292,62.9204559326172,27.5603866577148,10.4671401977539,7.92974948883057,0.0,1.9249,1.0,3.24799466133118,0.0,0.163663417100906,0.0,0.0,1.78369998931885,0.377663969993591,7.03693723678589,2.0,0.0,5.42349481582642,0.0,0.509068548679352,5.0,0.0,0.0,0.0,0.176656007766724,0.025400809943676,174.857513427734,0.0293876323848963,-0.0081307040527463,0.0,0.187073335051537,-0.00440725963562727,0.40824830532074,-60.6787185668945,-0.000162440846906975,0.0,0.0,-17.0932464599609,3.62545728683472,0.0,0.0,1.0,0.0,1.61742353439331,0.0,0.231455028057098,1.13646697998047,0.439483106136322,0.0,0.0,1.49600601196289,0.0,0.0,0.375792592763901,0.333333343267441,0.0,2.25,1.41421353816986,0.0,1.0,4.0,1.41421353816986,26.2731113433838,0.0,0.114273779094219,3.78891324996948,0.0,0.0,0.0,1.0,19.0,2.47839403152466,0.0,64.5807723999023,22.4106941223145,0.490931421518326,5.9479193687439,3.72813415527344,1.68900001049042,0.0,9.00624763744418e-06,0.0,-0.170362085103989,0.0,61.0099983215332,2.0,0.0,0.0,-0.0479911416769028,0.0,0.0,25.19,0.0,0.0,12.7127532958984,1.31051015853882,0.240588054060936,0.0,0.25,5.95173740386963,185.763259887695,7.90347480773926,0.40824830532074,0.0,62.2798805236816,0.0,3.95173740386963,1.78999996185303,10.0,0.0,2.25,-21.6122436523438,1.80209517478943,0.0,159.014999389648,0.81649661064148,63.688159942627,0.0,1.0,0.0,4.0,0.0,-6.0881872177124,0.0,0.0,356.175018310547,2.37700032812427e-06,0.564682185649872,0.0,0.0,1.0,0.0,34.9693794250488,12.5539646148682,0.0,0.0,0.0,0.345880210399628,4.0,0.0,25.0105991363525,5.88603496551514,6.45999813079834
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,109.087776184082,140.491897583008,2.0,0.308220624923706,11.9988794326782,49.0261383056641,36.0071640014648,5.71124267578125,10.7745018005371,0.0,2.3836,1.0,3.81305241584778,0.0,1.75631833076477,0.0,1.26254642009735,2.49469995498657,0.3819200694561,8.62318897247314,0.0,0.0,6.09799766540527,0.0,0.348960608243942,6.0,0.0,0.0,2.0,0.156829595565796,0.116667233407497,203.519927978516,0.0182696804404259,-0.0204532295465469,0.0,0.173232227563858,-0.0550944581627846,0.577350258827209,-91.4657592773438,-0.00328892027027905,0.0,0.288675129413605,-30.2959213256836,7.05337905883789,0.0,0.0,1.0,0.0205029882490635,4.14090394973755,0.0,0.566946685314178,3.15693640708923,0.346869647502899,0.0,0.0,1.24349772930145,0.0,0.0,3.37808275222778,0.0,0.642857134342194,3.20000004768372,0.0,0.0,0.0,3.0,0.0,23.1904544830322,0.0,0.102133847773075,3.5232150554657,0.0,0.0,0.0,2.0,29.0,1.80769026279449,0.0,34.1016807556152,15.32594871521,0.651039361953735,0.0,1.78537857532501,3.0550000667572,0.0,0.703355729579926,0.0,-0.292589575052261,0.0,70.0299987792969,4.0,0.0,0.0,-0.0969135463237762,0.0,0.0,37.229,0.0,0.0,100.228935241699,1.01216912269592,0.13480980694294,0.0,0.4,18.2570877075195,403.634490966797,23.9097633361816,0.288675129413605,0.0,63.621898651123,0.5,73.4994583129883,1.46000003814697,11.0,0.0,3.2,-28.5929012298584,1.92166829109192,0.0,368.651885986328,1.39384686946869,222.678283691406,0.0,2.0,19.6369514465332,3.0,0.0,-9.4707384109497,1.0,0.288675129413605,312.607696533203,0.199634626507759,0.588407516479492,0.0,43.3590660095215,3.0,0.0,78.91943359375,16.8939647674561,0.0,0.0,0.0,0.287285625934601,0.0,0.0,35.636100769043,8.46603488922119,-94.4321517944336
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,319.489837646484,609.231323242188,0.0,0.443494558334351,11.9884147644043,422.577056884766,45.8117942810059,21.6527767181396,10.1326465606689,0.0,1.2375,0.0,29.6664772033691,0.0,1.09627652168274,2.0,1.42181015014648,-0.32039999961853,0.210286468267441,46.3648948669434,1.0,1.67777323722839,5.75795888900757,3.0,0.69362336397171,0.0,88.4751052856445,6.63197565078735,0.0,0.917429268360138,0.300049245357513,141.120147705078,0.0470089204609394,-0.193178653717041,0.0,0.143205851316452,-0.0100867655128241,3.26379370689392,-186.654266357422,0.0310797151178122,0.0,5.12007713317871,-24.1590175628662,9.07369136810303,3.0,7.59804582595825,0.807917535305023,0.032345786690712,5.02280521392822,4.0,0.544305682182312,3.87142848968506,0.126547232270241,0.0,0.5,1.1385064125061,0.0,0.104772321879864,2.75342798233032,0.142857149243355,1.88050019741058,4.03292179107666,1.44903707504272,1.29223620891571,1.0,1.76454293727875,3.57098054885864,7.07911062240601,0.734294235706329,0.164086848497391,12.4903745651245,3.0,0.0,0.419887095689774,0.0,197.0,9.37325763702393,0.0,147.160202026367,194.643218994141,0.306376665830612,3.57984781265259,9.97348499298096,1.47300004959106,0.078567422926426,0.151375785470009,0.0279508493840694,-0.405232787132263,0.381648242473602,601.049987792969,27.0,0.107306219637394,64.9000015258789,-0.0524500533938408,0.715386986732483,0.192082479596138,60.9574,0.158119574189186,0.908560276031494,17.7999401092529,2.96574068069458,0.312828868627548,0.877205312252045,0.0,19.6618518829346,1310.79309082031,29.9080028533936,1.29174244403839,5.0,65.001350402832,1.31037068367004,29.8803844451904,2.11999988555908,27.0,0.0,4.03292181069959,-85.9748153686523,7.31932067871094,1.0,1947.7099609375,6.49783277511597,1839.71667480469,0.393802672624588,6.98857831954956,22.0494575500488,1.76454293628809,70.35,-11.1278839111328,0.0,5.37681531906128,372.134857177734,0.0121193956583738,0.568464636802673,4.59739637374878,1317.435546875,0.0,3.23006272315979,14.0147838592529,32.1947212219238,2.0,2.27184391021729,1.0,0.23744210600853,14.0,0.0,64.7283020019531,17.3052768707275,178.369689941406
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,345.802642822266,470.042144775391,4.0,0.420527368783951,11.9962329864502,360.642517089844,33.7587547302246,18.8889789581299,8.94060325622559,0.0,2.4323,0.0,31.3011379241943,2.0,0.492496848106384,2.0,0.624802708625793,1.2393000125885,0.331758260726929,56.3327102661133,1.0,0.60365754365921,4.86938667297363,3.0,0.767255663871765,3.0,27.2827529907227,1.65096366405487,1.0,0.800181925296783,0.309429407119751,104.898025512695,0.0419102534651756,-0.176810875535011,0.0,0.101118057966232,-0.0449164845049381,1.42534029483795,-109.39965057373,0.15249215066433,0.0,2.22720551490784,-14.8697748184204,8.04011154174805,2.0,2.5791871547699,0.939465939998627,-0.120921172201633,4.13282871246338,2.0,0.235702261328697,2.68213486671448,0.346302211284637,0.0,0.0,1.25856852531433,0.0,0.0138888889923692,1.82799136638641,0.458566069602966,1.1742707490921,5.671875,3.90690088272095,0.713634252548218,0.0,3.0,2.62798619270325,4.47839879989624,0.349420428276062,0.106572493910789,11.3708829879761,3.0,0.0,0.167217239737511,4.0,151.0,7.38071966171265,1.0,155.853469848633,162.541809082031,0.232744336128235,0.683705687522888,8.51327514648438,2.54399991035461,0.0,0.535804748535156,0.0,-0.242732390761375,0.0680413842201233,573.02001953125,17.0,0.0240562614053488,18.4599990844727,-0.0329925715923309,0.144337564706802,0.0605340860784054,53.447,0.0366521999239922,0.0,14.5489377975464,3.45435857772827,0.236817061901093,0.0,0.307692307692308,14.3283681869507,735.050476074219,17.3283672332764,0.537457466125488,0.0,47.2776069641113,4.55655384063721,19.1028366088867,2.45000004768372,27.0,0.0,5.671875,-49.3064918518066,4.80440902709961,0.0,924.038940429688,3.99413347244263,894.884338378906,0.0833333358168602,7.67819404602051,15.6604595184326,3.0,18.46,-6.70181703567505,1.0,3.13182878494263,423.417907714844,0.0471207723021507,0.491738885641098,2.22964811325073,641.37451171875,0.0,1.31221628189087,15.9982604980469,30.2991027832031,0.0,0.770279943943024,0.0,0.30378982424736,8.0,0.0,57.9244995117188,19.1368980407715,240.904602050781
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,142.531173706055,162.712936401367,1.0,0.479467421770096,11.9986352920532,80.6722183227539,24.417049407959,7.40542411804199,7.16250705718994,0.0,0.9068,1.0,3.96219396591187,0.0,0.551853060722351,2.0,0.0,0.573800027370453,0.448252946138382,8.53854465484619,0.0,0.0,4.38074636459351,0.0,0.495794743299484,6.0,54.4346694946289,0.0,0.0,0.280618339776993,0.237975254654884,144.949020385742,0.02575976960361,-0.213312432169914,1.0,0.578370928764343,0.158799096941948,1.33333337306976,-82.0407180786133,-0.0644742920994759,0.0,0.0,-17.011625289917,4.48935508728027,2.0,0.0,0.8106489777565,0.0,1.88910484313965,2.0,0.327116638422012,1.4707156419754,0.313419163227081,0.0,0.0,1.32979953289032,0.0,0.103509835898876,0.689666748046875,0.5,0.0,2.22222232818604,0.0,0.0,1.0,3.0,1.0,18.8422241210938,0.0,0.355639487504959,3.75921869277954,0.0,0.0,0.0,1.0,24.0,1.90145838260651,0.0,40.9748916625977,23.1916675567627,0.504205226898193,3.49228525161743,2.12891292572021,0.247999995946884,0.0,0.270793050527573,0.0,-0.285378664731979,0.0,91.0299987792969,4.0,0.0,20.3099994659424,-0.0591749399900436,0.0,0.1893510222435,24.936,0.0,0.0,14.8472108840942,1.58696734905243,0.12935908138752,0.0,0.2,7.78238534927368,196.128173828125,11.9277238845825,0.666666686534882,2.0,41.6699752807617,0.0,8.56765842437744,1.46000003814697,12.0,0.0,2.22222222222222,-23.5850811004639,2.48803377151489,0.0,200.129608154297,1.33333337306976,107.417663574219,0.333333343267441,0.0,0.0,3.0,20.31,-4.89050531387329,0.0,0.0,233.045532226562,0.0720343962311745,0.536912858486176,0.0,0.0,1.0,0.0,34.9693794250488,13.3627576828003,0.0,0.0,1.0,0.422153502702713,3.0,0.0,24.9722995758057,9.9172420501709,-2.41784834861755
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,226.503601074219,378.985534667969,1.0,0.602227687835693,11.9885530471802,249.163925170898,49.0117263793945,23.6682739257812,8.41463088989258,0.0,0.2599,0.0,11.2006101608276,0.0,0.246518462896347,0.0,0.231603920459747,-1.15409994125366,0.312163054943085,22.7599506378174,3.0,0.176676407456398,4.72432136535645,1.0,0.657449662685394,4.0,94.9878082275391,1.0,0.0,0.723223626613617,0.18249736726284,118.014923095703,0.0686995685100555,-0.0962546169757843,0.0,0.199549213051796,0.0246929880231619,1.08925569057465,-129.82160949707,-0.0789599865674973,1.0,1.33925569057465,-25.3434524536133,5.22839212417603,4.0,1.37377345561981,0.72428822517395,0.091446541249752,2.71582722663879,4.0,0.133333340287209,1.6944066286087,0.47794696688652,0.0,0.0,1.64945387840271,0.0,0.0166666675359011,1.04202055931091,0.0,0.569565117359161,4.0,0.0,0.306654065847397,1.0,2.28571438789368,0.0,9.29899215698242,0.0853803232312202,0.186541929841042,6.80205821990967,4.0,0.0,0.0333333350718021,1.0,90.0,4.58583879470825,1.0,78.0346832275391,85.8415908813477,0.342550307512283,4.77642107009888,8.15415859222412,-0.824999988079071,0.0,0.67162162065506,0.0,-0.376820415258408,0.102062076330185,199.039993286133,11.0,0.0248451996594667,71.5,-0.0735619440674782,0.0589255653321743,0.275711745023727,37.5902,0.0124225998297334,0.25,11.8544330596924,1.54459798336029,0.255637973546982,0.0,0.1,11.1906356811523,463.575469970703,13.5502986907959,0.402368932962418,4.0,40.6583290100098,3.53277564048767,13.0485763549805,1.67999994754791,17.0,0.0,4.0,-44.7259521484375,3.78362226486206,0.0,552.149291992188,3.09851837158203,460.083465576172,0.117851130664349,3.94154000282288,8.74410152435303,2.28571428571429,71.5,-8.73128890991211,0.0,2.03653573989868,249.530715942383,0.0987379997968674,0.569279193878174,1.41711032390594,255.005889892578,0.0,0.569035589694977,15.9949178695679,19.3295516967773,1.0,0.319035589694977,0.0,0.227078020572662,10.0,1.0,39.926700592041,8.31244945526123,108.488670349121
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,341.482086181641,551.377685546875,2.0,0.503437697887421,11.8500003814697,374.871246337891,46.6028747558594,26.9274806976318,9.25030708312988,0.0,2.4418,0.0,32.2319717407227,0.0,0.612238883972168,0.0,0.662076830863953,0.478399991989136,0.275504916906357,67.1555633544922,0.0,0.765955209732056,5.58554124832153,4.0,0.679881036281586,0.0,47.0355339050293,1.53261888027191,1.0,0.746357917785645,0.0341497547924519,160.785308837891,0.0536118410527706,-0.0120241148397326,0.0,0.113046564161777,-0.00719576934352517,1.62954914569855,-176.506439208984,0.00160848628729582,0.0,1.96420383453369,-19.6753959655762,8.48060989379883,2.0,2.76322031021118,0.90635359287262,0.0099826417863369,4.92719125747681,2.0,0.428152352571487,3.65994000434875,0.396469533443451,0.0,0.0,1.43611824512482,0.0,0.0,2.36768674850464,0.0,1.50667929649353,5.36507940292358,0.0,1.10662662982941,0.0,3.5,0.0,5.97211694717407,0.493450403213501,0.0998508855700493,12.8357973098755,8.0,0.0,0.27498596906662,2.0,240.0,9.767352104187,2.0,171.515319824219,188.285614013672,0.320118933916092,3.37860989570618,13.5247955322266,0.924000024795532,0.0,1.23016929626465,0.0,-0.351419270038605,0.16666667163372,690.02001953125,18.0,0.0555555559694767,52.0400009155273,-0.0391731485724449,0.284517794847488,0.0936463996767998,64.5148,0.0713587254285812,0.0,15.7199764251709,1.83827543258667,0.320709735155106,0.0,0.125,16.3323707580566,1017.81768798828,21.6647415161133,0.98559856414795,2.0,80.7572174072266,11.8767204284668,18.6647415161133,2.67000007629395,29.0,0.0,5.36507936507936,-88.653434753418,6.48749780654907,0.0,1303.4326171875,4.93752384185791,1125.32653808594,0.0,14.3116302490234,12.3323707580566,3.5,52.04,-9.88230991363525,1.0,3.60103964805603,455.231872558594,0.0958389565348625,0.536211013793945,3.21497464179993,773.603576660156,0.0,1.65425360202789,14.0040874481201,34.4151000976562,0.0,1.06531405448914,0.0,0.143214747309685,7.0,0.0,71.1719970703125,13.9848976135254,180.69677734375
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,1.0,,11.9939661026001,,,,6.5589337348938,0.0,1.0921,0.0,,0.0,0.106345199048519,0.0,0.100116394460201,-0.346500009298325,,,1.0,0.0185185186564922,3.51624727249146,1.0,,2.0,,0.0,0.0,,0.315179973840714,,,-0.123790875077248,1.0,,-0.113162949681282,0.492799282073975,,0.13036136329174,0.0,0.594861328601837,,3.62589764595032,1.0,0.20412415266037,,-0.0509975180029869,1.91954565048218,2.0,0.0680413842201233,1.13327074050903,,0.0,0.0,,0.333333343267441,0.0,0.659336924552917,0.0,0.358319312334061,2.34375,0.0,0.084078885614872,0.0,1.1851851940155,0.0,,0.0185185186564922,0.203258097171783,,3.0,0.0,0.0,1.0,44.0,,0.0,,,,,,1.057000041008,0.144337564706802,,0.039283711463213,,0.102062076330185,79.0199966430664,4.0,0.0226804614067078,30.2099990844727,,0.102062076330185,,24.0955,0.00925925932824612,0.0,8.54893779754639,,,0.0,0.142857142857143,7.99627590179443,229.107192993164,9.32836818695068,0.20412415266037,1.0,,3.30192732810974,5.10656118392944,1.78999996185303,11.0,0.0,2.34375,,2.55873084068298,0.0,260.798461914062,2.05209517478943,100.654312133789,0.0,2.82842707633972,2.66418385505676,1.18518518518519,30.21,,3.0,1.41861128807068,,,,0.492799282073975,39.8707580566406,0.0,0.20412415266037,16.0007247924805,13.0711717605591,1.0,0.0,0.0,,7.0,0.0,7.91300010681152,7.24682807922363,
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,370.285675048828,976.394226074219,5.0,0.457592904567719,11.8500003814697,643.036376953125,70.2835464477539,30.4569416046143,9.70279121398926,0.0,0.869100000000001,0.0,51.2682151794434,1.0,0.646697044372559,1.0,0.694247782230377,-1.71449995040894,0.198499113321304,106.457038879395,4.0,0.634582579135895,4.82495021820068,1.0,0.658582746982574,5.0,165.037536621094,2.8506121635437,0.0,1.14369165897369,0.535376489162445,191.960601806641,0.0541701093316078,-0.235154151916504,2.0,0.140928372740746,-0.0994371995329857,2.47415590286255,-333.357849121094,0.194078221917152,0.0,3.28970122337341,-39.826602935791,10.7907609939575,6.0,3.91275858879089,0.706467509269714,-0.223642662167549,5.84641981124878,6.0,0.348440557718277,3.88898468017578,0.457059592008591,0.0,0.0,1.456622838974,0.40824830532074,0.0308992341160774,2.55472803115845,0.0,1.53438186645508,8.44444465637207,1.2108815908432,0.928833067417145,4.0,5.05785131454468,1.12580001354218,3.04132986068726,0.391619235277176,0.244852110743523,14.971248626709,4.0,0.0,0.197994872927666,5.0,397.0,10.422474861145,2.0,208.191741943359,361.544799804688,0.341417282819748,3.02262878417969,17.1243019104004,0.101999998092651,0.0,1.12804484367371,0.0,-0.592903614044189,0.170103460550308,776.059997558594,27.0,0.0489014610648155,,-0.0708348006010056,0.223191991448402,0.293532460927963,72.1609,0.045953344553709,0.965489387512207,23.4033718109131,3.42072868347168,0.272124528884888,0.0,0.238095238095238,23.3530979156494,1258.4560546875,30.2110366821289,1.00886201858521,6.0,107.929130554199,6.87584495544434,31.4837837219238,2.33999991416931,33.0,0.0,8.44444444444444,-187.429214477539,8.13096714019775,2.0,1595.05969238281,6.72186088562012,1509.5732421875,0.235702261328697,11.6394462585449,24.8203105926514,5.05785123966942,80.32,-22.3923587799072,0.0,5.01123809814453,397.208740234375,0.0753474161028862,0.541970372200012,3.76481556892395,1138.25134277344,0.0,2.12914276123047,15.9969301223755,39.0143089294434,1.0,1.36514818668365,0.0,0.228486523032188,19.0,0.0,77.7994995117188,19.3636913299561,178.325088500977
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,304.823425292969,1007.22406005859,8.0,0.525779008865356,11.9962062835693,542.33984375,76.3836669921875,23.2237319946289,10.3184604644775,0.0,-0.1265,2.0,42.0495452880859,0.0,0.910252571105957,0.0,1.15270662307739,1.22479999065399,0.185648679733276,88.1746444702148,1.0,1.29520225524902,4.10146331787109,2.0,0.538450062274933,7.0,123.992485046387,2.10257887840271,5.0,0.958006739616394,0.423909604549408,261.289306640625,0.0410231575369835,-0.160487040877342,1.0,0.155233219265938,-0.164350301027298,2.52585816383362,-464.884216308594,0.148728415369987,1.0,2.76043796539307,-53.1599388122559,12.0700979232788,2.0,3.69580769538879,0.780975639820099,0.00216780556365848,7.09253787994385,3.0,0.474745899438858,4.93624353408813,0.471413344144821,0.0,0.142857149243355,1.65068221092224,0.0,0.0587843731045723,3.12122869491577,0.0,2.16621041297913,9.03125,0.0,1.44670987129211,1.0,5.87755107879639,0.0,7.23798990249634,0.788060188293457,0.295597225427628,14.2102012634277,4.0,0.0,0.385311663150787,8.0,317.0,10.4925174713135,1.0,172.564437866211,307.025482177734,0.46154996752739,0.463778167963028,13.1472511291504,-0.565999984741211,0.0,1.2157154083252,0.0,-0.821186602115631,0.0833333358168602,1027.06005859375,25.0,0.0277777779847383,66.5599975585938,-0.0939034447073936,0.107038088142872,0.219024360179901,78.3026,0.0320644564926624,0.0,36.6944198608398,2.50196838378906,0.303784430027008,0.0,0.421052631578947,24.2323989868164,1289.5498046875,30.3392391204834,1.10649311542511,4.0,147.919204711914,11.577112197876,32.1542167663574,2.23000001907349,37.0,0.0,9.03125,-263.176879882812,7.5752387046814,0.0,1617.03442382812,5.72019958496094,1647.79052734375,0.319035589694977,10.9631490707397,31.9696884155273,5.87755102040816,71.01,-30.094518661499,2.0,4.05061149597168,442.120269775391,0.085552304983139,0.653489887714386,3.19717860221863,1444.73779296875,2.0,1.93070554733276,34.9698524475098,43.046272277832,0.0,1.21269464492798,1.0,0.17606845498085,7.0,0.0,81.6709976196289,22.795726776123,43.534122467041
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,619.389709472656,1645.14587402344,16.0,0.334368109703064,11.8900003433228,1284.24255371094,43.5171699523926,20.2668056488037,9.83025169372559,0.0,6.43300000000001,0.0,140.018142700195,2.0,1.36898148059845,4.0,1.51242673397064,-0.770600020885468,0.150228843092918,375.886016845703,2.0,1.42923772335052,5.07698106765747,2.0,0.780625402927399,11.0,64.2448196411133,5.00828838348389,10.0,1.61854863166809,0.544975399971008,174.063507080078,0.0255425330251455,-0.3643958568573,2.0,0.141805157065392,0.196051120758057,2.93108129501343,-360.903259277344,-0.035453774034977,0.0,4.20715475082397,-23.2503662109375,18.1681632995605,4.0,5.50676584243774,0.919031381607056,-0.322182655334473,10.9991140365601,4.0,0.635919213294983,7.57551145553589,0.353959560394287,0.0,0.0,1.17688846588135,1.26491105556488,0.0448895953595638,5.35370397567749,0.544508993625641,3.17791032791138,15.7889270782471,8.30852031707764,2.07339024543762,2.0,10.053539276123,3.53208184242249,0.556185126304626,1.06930863857269,0.295188248157501,22.4598846435547,4.0,0.0,0.457961708307266,16.0,690.0,12.8668222427368,2.0,491.456787109375,1018.98645019531,0.219374626874924,0.0802724584937096,16.0807628631592,7.65399980545044,0.0,2.26260137557983,0.0,-0.45485132932663,0.0833333358168602,3600.0400390625,38.0,0.0277777779847383,52.5999984741211,-0.0293027553707361,0.096225045621395,0.0809686258435249,113.619,0.0277777779847383,0.0,31.0978755950928,7.3304615020752,0.179660111665726,0.0,0.571428571428571,29.9925518035889,1729.32397460938,37.5414886474609,1.15181839466095,4.0,138.111251831055,16.3074645996094,42.6492881774902,3.66000008583069,66.0,0.0,15.7889273356401,-286.35986328125,10.5544385910034,0.0,2116.28857421875,8.48372745513916,2239.41625976562,0.248005643486977,19.6782150268555,43.9776573181152,10.0535395597858,52.6,-18.4480781555176,8.0,6.11735105514526,729.208435058594,0.100739665329456,0.488560795783997,4.73459577560425,2128.32373046875,0.0,2.94688487052917,15.9979391098022,70.7861328125,0.0,1.70861983299255,0.0,0.32638019323349,12.0,0.0,106.09700012207,47.289867401123,445.326232910156
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,228.457855224609,115.342475891113,0.0,0.738164603710175,11.9969358444214,96.1543884277344,22.7198619842529,11.842134475708,5.96626329421997,0.0,1.2796,0.0,2.80829906463623,1.0,0.0,0.0,0.0,-0.483700007200241,0.838823616504669,6.52072954177856,1.0,0.0,5.1578631401062,0.0,0.833642482757568,0.0,28.4503860473633,0.0,2.0,0.35086727142334,0.147537589073181,45.589900970459,0.0432119369506836,-0.0772636160254478,0.0,0.210752800107002,0.0034948168322444,0.0,-19.1880855560303,0.0,0.0,0.0,-10.8777275085449,2.97716236114502,0.0,0.0,0.89618456363678,0.0,1.76595902442932,1.0,0.0,1.03125095367432,0.363595128059387,0.0,0.0,1.6898672580719,0.0,0.0,0.594819009304047,0.0,0.340206921100616,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,23.8648548126221,0.0,0.0796170309185982,3.14102029800415,0.0,0.0,0.0,0.0,20.0,1.64504504203796,0.0,62.6083641052246,26.3508949279785,0.16635750234127,6.10759115219116,3.24531054496765,0.757000029087067,0.176776692271233,0.28740856051445,0.0680413842201233,-0.0700173079967499,0.0,101.01000213623,0.0,0.0,13.1400003433228,-0.0396928153932095,0.0,0.10381542891264,18.708,0.0,0.0,5.77446889877319,1.20856666564941,0.142797142267227,0.0,0.0,5.66418409347534,156.167953491211,5.66418409347534,0.0,1.0,12.4938106536865,4.24264049530029,0.0,1.78999996185303,11.0,0.0,1.44,-5.25845193862915,1.76776695251465,0.0,155.737380981445,1.25,0.0,0.0,0.0,0.0,0.64,13.14,-2.98101687431335,1.0,0.883883476257324,245.597381591797,0.0915016606450081,0.588107526302338,0.0,0.0,0.0,0.0,15.9974174499512,11.8427581787109,1.0,0.0,0.0,0.384768813848495,3.0,0.0,18.8031997680664,8.47524166107178,182.867965698242
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,263.385101318359,353.522064208984,0.0,0.511212944984436,11.8500003814697,196.832901000977,25.9700889587402,16.3875770568848,11.6682014465332,0.0,5.7372,0.0,37.4961776733398,0.0,1.51496601104736,0.0,2.47072172164917,3.11319994926453,0.0818469971418381,51.154224395752,0.0,3.4527952671051,7.21006488800049,0.0,0.556776821613312,0.0,0.0,13.0823335647583,0.0,0.416090369224548,0.0,209.668151855469,0.0346421413123608,0.0,0.0,0.0842571407556534,0.0,3.45332527160645,-156.689163208008,0.0,0.0,6.6857852935791,-9.58251190185547,10.9282035827637,0.0,11.0974588394165,1.0,0.0,6.97008466720581,0.0,0.602670907974243,5.45373868942261,0.492405474185944,0.0,0.0,1.51783514022827,0.0,0.141056790947914,4.37090396881104,0.0,3.48949384689331,4.75,0.0,2.74007701873779,0.0,1.82082641124725,0.0,1.07592272758484,1.73870468139648,0.148047715425491,13.6580381393433,12.0,0.0,1.209477186203,0.0,318.0,9.8521499633789,8.0,124.595184326172,93.1124496459961,0.443223148584366,1.32526171207428,7.75219678878784,5.95599985122681,0.0,1.96103982830209e-07,0.0,-0.331229418516159,0.307846754789352,916.0,40.0,0.111542902886868,0.0,-0.0202567279338837,0.675262272357941,0.0,87.652,0.208587795495987,0.0,20.0,3.80588746070862,0.291008353233337,0.0,0.0,24.0,2190.57788085938,36.0,1.16105437278748,0.0,99.1842041015625,17.6548461914062,40.0,3.66000008583069,32.0,0.0,4.75,-74.1223220825195,9.12849235534668,0.0,3363.40087890625,8.62400817871094,3642.68139648438,0.372661560773849,31.8787746429443,35.0,1.82082644628099,0.0,-4.53303813934326,0.0,8.1390266418457,473.053253173828,1.43581369016488e-08,0.514216661453247,7.58610868453979,2989.47094726562,0.0,5.71068239212036,12.1502704620361,43.2015151977539,0.0,4.73219299316406,0.0,0.278655499219894,20.0,0.0,93.4252014160156,13.118483543396,53.7169456481934
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,213.574371337891,130.855651855469,0.0,0.588789463043213,11.8500003814697,87.6697463989258,23.5297889709473,12.5604085922241,6.16526651382446,0.0,1.0816,0.0,3.50197982788086,0.0,0.0,0.0,0.0,-0.281399995088577,0.643164932727814,7.27900409698486,2.0,0.0,5.71635961532593,0.0,0.669972956180573,0.0,27.6852855682373,0.0,0.0,0.275015950202942,0.0791397169232368,105.206214904785,0.0394014231860638,-0.0437007546424866,0.0,0.203332528471947,0.000813454913441092,0.0,-43.1859016418457,0.00331744039431214,0.0,0.0,-10.9693813323975,3.33396482467651,1.0,0.0,0.913152515888214,0.0,1.84973108768463,1.0,0.0,1.02456390857697,0.529670774936676,0.0,0.0,1.68860602378845,0.0,0.0,0.566487431526184,0.0,0.312602013349533,2.22222232818604,0.0,0.172132596373558,0.0,1.33333337306976,0.0,17.8062038421631,0.0,0.145878687500954,3.777024269104,5.0,0.0,0.0,0.0,36.0,2.14247751235962,0.0,68.0833587646484,27.9474124908447,0.330027043819427,5.75311088562012,4.00401449203491,-0.0410000011324883,0.0,1.38433886576195e-09,0.0,-0.135472178459167,0.125,91.0100021362305,3.0,0.0286887660622597,12.8900003433228,-0.0344104431569576,0.0,0.0868474617600441,24.237,0.0,0.0,6.35998821258545,1.63454687595367,0.175429627299309,0.0,0.0,6.33237028121948,211.235198974609,6.33237028121948,0.0,1.0,33.5376968383789,6.08364343643188,3.16618514060974,1.89999997615814,11.0,0.0,2.22222222222222,-13.7668266296387,2.12132024765015,0.0,211.081634521484,1.5,105.502426147461,0.0,0.0,0.0,1.33333333333333,12.89,-3.49682569503784,0.0,1.06066012382507,291.095306396484,3.66515734429029e-10,0.570145785808563,0.75,0.0,0.0,0.0,14.0030765533447,13.2339649200439,1.0,0.0,0.0,0.432760506868362,6.0,0.0,27.3862991333008,6.78603506088257,108.368156433105
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,248.318817138672,202.628387451172,0.0,0.458168506622314,11.8500003814697,153.865768432617,21.0896587371826,12.5547695159912,8.31507873535156,0.0,1.8856,0.0,11.8908643722534,0.0,0.602670907974243,2.0,0.524786233901978,1.09949994087219,0.487739443778992,20.9722785949707,0.0,0.638621687889099,5.87873315811157,3.0,0.759349584579468,0.0,18.8495559692383,1.65096366405487,0.0,0.470515727996826,0.0171017944812775,78.6963424682617,0.0383920110762119,-0.00756432581692934,0.0,0.200294524431229,0.000468422949779779,1.47827804088593,-48.7626075744629,0.00116423820145428,0.0,1.55802857875824,-8.5348892211914,5.80940103530884,1.0,2.07593297958374,0.942358791828156,-0.0036170668900013,3.02670907974243,1.0,0.394337564706802,2.36004233360291,0.213071659207344,0.0,0.0,1.23585772514343,0.0,0.0481125228106976,1.43473982810974,0.200000002980232,0.759900152683258,2.72222232818604,2.44948983192444,0.524786233901978,0.0,1.70414197444916,2.80396580696106,9.19367218017578,0.148059085011482,0.139932289719582,7.32173252105713,3.0,0.0,0.0138888889923692,0.0,67.0,5.02514362335205,2.0,81.2040176391602,50.3164405822754,0.240650430321693,3.1326642036438,4.10559988021851,1.10800004005432,0.0,0.164218932390213,0.0,-0.149114221334457,0.0680413842201233,328.010009765625,10.0,0.0240562614053488,26.0200004577637,-0.026099368929863,0.20412415266037,0.0576412305235863,40.3284,0.0620014108717442,0.0,9.35998821258545,2.13236999511719,0.264749437570572,0.0,0.0,9.16618537902832,513.632202148438,12.3323707580566,0.760079681873322,1.0,25.7348957061768,1.65096366405487,10.498556137085,2.23000001907349,20.0,0.0,2.72222222222222,-15.9461126327515,3.87279200553894,0.0,646.986633300781,2.86036610603333,496.295166015625,0.16666667163372,5.85380077362061,4.33237028121948,1.70414201183432,26.02,-2.79103803634644,0.0,1.81676292419434,308.165588378906,0.022428972646594,0.564617574214935,1.33160018920898,175.91911315918,0.0,0.504473328590393,14.0030784606934,22.5147228240967,0.0,0.0680413842201233,0.0,0.291238456964493,7.0,0.0,43.0695991516113,11.3652772903442,169.622467041016
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,378.959777832031,802.447387695312,8.0,0.43660569190979,11.8500003814697,543.327270507812,42.2004585266113,20.1674613952637,10.4890012741089,0.0,2.7778,1.0,46.8945655822754,1.0,1.02442514896393,1.0,1.22328150272369,2.8150999546051,0.239826425909996,111.62353515625,0.0,1.46049082279205,5.62158155441284,2.0,0.677087664604187,9.0,13.6413764953613,0.793700516223907,4.0,0.970763146877289,0.291793048381805,180.731079101562,0.0360332168638706,-0.149667173624039,0.0,0.0527256280183792,-0.101993225514889,1.83813297748566,-259.120147705078,0.203186631202698,0.0,2.53463435173035,-22.0329990386963,13.1686353683472,1.0,3.28742074966431,0.975626945495605,-0.0878813937306404,7.84575653076172,1.0,0.497566133737564,5.4960994720459,0.366664946079254,0.0,0.0,1.22503578662872,0.0,0.0912870913743973,3.62700366973877,0.0,2.43783378601074,9.90397834777832,2.95595955848694,1.68254327774048,0.0,6.328125,1.19055080413818,3.27156257629395,0.754867374897003,0.0910941958427429,12.2837972640991,10.0,0.0,0.424824833869934,8.0,406.0,5.36578559875488,1.0,212.100326538086,304.095306396484,0.322912305593491,0.366451114416122,11.2875442504883,3.43700003623962,0.0,1.97889578342438,0.0,-0.46297013759613,0.20412415266037,1516.03002929688,26.0,0.0641500279307365,12.4700002670288,-0.0393663719296455,0.144337564706802,0.0243730545043945,90.2287,0.0357750318944454,0.0,29.8472099304199,4.93911647796631,0.0776135921478271,0.0,0.363636363636364,25.1144771575928,1435.625,30.6127548217773,0.810617208480835,1.0,101.153526306152,19.996166229248,30.3243846893311,3.10999989509583,43.0,0.0,9.9039780521262,-145.02717590332,8.34716320037842,0.0,1773.15185546875,6.58003330230713,1732.89318847656,0.117851130664349,11.8647785186768,28.3983058929443,6.328125,13.67,-12.3316679000854,1.0,5.06657266616821,546.049499511719,0.161098048090935,0.421765178442001,4.03001117706299,1542.24584960938,1.0,2.12191319465637,34.9688529968262,50.4314460754395,0.0,1.40283596515656,1.0,0.402083814144135,7.0,0.0,98.2973022460938,28.3665542602539,198.228713989258
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,431.723663330078,1121.9521484375,3.0,0.456436216831207,11.9883785247803,760.416748046875,52.890209197998,14.3906946182251,13.5527124404907,0.0,4.6076,1.0,60.3656616210938,1.0,6.72138071060181,4.0,11.7351980209351,1.27230000495911,0.170813784003258,135.745788574219,1.0,16.5510921478271,4.42728090286255,0.0,0.677762150764465,4.0,101.644721984863,12.9276208877563,5.0,1.19377684593201,0.539937973022461,205.260345458984,0.0225919261574745,-0.214192807674408,3.0,0.147010937333107,-0.0642691105604172,9.49624252319336,-361.535430908203,0.102373585104942,0.0,17.2373962402344,-38.49951171875,18.3438720703125,4.0,26.6654853820801,0.840428113937378,-0.143757075071335,11.2817268371582,4.0,2.52151727676392,10.8755655288696,0.428925186395645,0.221479803323746,0.0,1.41248118877411,0.766309440135956,1.21141815185547,9.59222602844238,1.01290941238403,8.29401969909668,6.50892877578735,5.95322942733765,6.28064918518066,5.0,2.5592212677002,8.54514408111572,0.466999918222427,4.83944416046143,0.259187608957291,16.3540916442871,0.0,3.73503279685974,3.42200231552124,3.0,583.0,11.5821466445923,1.0,275.001068115234,484.373291015625,0.322237819433212,0.138698875904083,9.16664218902588,3.28200006484985,0.140210166573524,1.61359333992004,0.131094351410866,-0.567573845386505,0.877354860305786,3032.05004882812,67.0,0.692025065422058,60.439998626709,-0.0604403167963028,2.28262734413147,0.159571871161461,108.953,1.61046206951141,0.0,39.8106307983398,3.15835165977478,0.281158208847046,0.0,0.0909090909090909,36.6121978759766,3640.38134765625,60.6667709350586,3.60888528823853,4.0,130.74755859375,5.746901512146,77.2826919555664,3.54999995231628,58.0,0.270455896854401,6.50892857142857,-230.292297363281,14.1850090026855,0.0,5842.42822265625,12.4316234588623,6851.65673828125,1.89138031005859,21.3274383544922,77.7437896728516,2.44421487603306,60.44,-24.5235729217529,5.0,11.31077003479,535.339294433594,0.0986660346388817,0.527119755744934,9.2979154586792,5960.90869140625,1.0,7.01617193222046,34.9688529968262,66.9649963378906,0.0,5.29202651977539,0.0,0.193123027682304,6.0,0.0,111.438301086426,36.9130020141602,226.463302612305
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,290.078643798828,327.837677001953,3.0,0.576900899410248,11.8900003433228,263.569458007812,27.1512680053711,12.2639474868774,8.01995182037354,0.0,1.1823,0.0,12.1876707077026,1.0,0.507548272609711,4.0,0.431605368852615,0.431699991226196,0.429684996604919,25.5809688568115,0.0,0.556940138339996,4.46358871459961,0.0,0.803963363170624,9.0,51.4908599853516,0.0,1.0,0.730492293834686,0.252092689275742,70.7321319580078,0.0339899733662605,-0.0883537828922272,0.0,0.23135744035244,-0.118175946176052,1.03867518901825,-64.268196105957,0.0974648296833038,1.0,0.82735025882721,-14.8873205184937,6.6399188041687,2.0,1.44337570667267,0.857291221618652,-0.000637492572423071,3.23659682273865,2.0,1.29494667053223,3.27239799499512,0.451564759016037,0.20412415266037,0.0,1.63758838176727,0.333333343267441,0.0,0.757548272609711,1.89736664295197,0.370601147413254,3.23966932296753,1.47557592391968,0.361803412437439,0.0,8.0,1.41421353816986,13.6197156906128,0.0,0.132441684603691,6.68313074111938,0.0,2.82842707633972,0.0,3.0,65.0,4.1205677986145,0.0,104.66349029541,95.0987014770508,0.196036651730537,3.82833909988403,4.424964427948,1.07099997997284,0.0,1.16628074645996,0.0,-0.178121626377106,0.0,504.019989013672,6.0,0.0,29.4599990844727,-0.0412607453763485,0.0,0.142708763480186,37.3858,0.0,0.0,10.5489377975464,1.39628219604492,0.212421864271164,0.0,0.375,8.99627590179443,354.005828857422,12.9925518035889,1.96890842914581,2.0,25.5209140777588,0.0,7.10656118392944,2.00999999046326,25.0,0.353553384542465,3.2396694214876,-23.1886577606201,4.49318218231201,0.0,418.068145751953,1.47168779373169,240.808975219727,0.0,1.0,5.33209180831909,8.0,29.46,-5.37150573730469,1.0,0.721687853336334,309.319915771484,0.174511134624481,0.609122812747955,0.866025388240814,195.77961730957,0.0,0.0,15.9959182739258,24.5926876068115,0.0,0.0,0.0,0.208926379680634,0.0,0.0,37.693000793457,19.4073123931885,219.346496582031
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,125.675323486328,118.181251525879,1.0,0.613921344280243,11.998706817627,58.661075592041,40.9428863525391,12.4750680923462,5.98385858535767,0.0,0.4241,1.0,1.40379309654236,0.0,0.0,0.0,0.0,0.350100010633469,0.644758880138397,3.88124489784241,1.0,0.0,3.33474826812744,0.0,0.496365308761597,4.0,54.1952781677246,0.0,1.0,0.231686875224113,0.201686650514603,127.51586151123,0.0492713376879692,-0.0500885471701622,1.0,0.300661385059357,-0.0941426753997803,0.0,-59.5201797485352,0.0433878935873508,0.0,0.0,-28.4678192138672,2.82659864425659,1.0,0.0,0.785951137542725,0.0,1.44573426246643,1.0,0.0,0.629576742649078,0.285715103149414,0.0,0.0,1.53510844707489,0.0,0.0,0.188982233405113,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,34.9428901672363,0.0,0.143939793109894,2.26468873023987,0.0,0.0,0.0,1.0,14.0,1.32866871356964,0.0,31.8198833465576,14.8524675369263,0.503634691238403,14.5329418182373,3.15857744216919,0.570999979972839,0.0,0.225315093994141,0.0,-0.235079973936081,0.0,24.0200004577637,1.0,0.0,17.0699996948242,-0.112436056137085,0.0,0.214048832654953,16.784,0.0,0.0,12.4872226715088,0.710704922676086,0.190016999840736,0.0,0.333333333333333,5.28382921218872,73.0770034790039,4.28382921218872,0.0,1.0,32.2858924865723,1.0,3.93198561668396,1.46000003814697,7.0,0.0,3.0,-15.0699844360352,1.0,0.0,42.6243476867676,0.5,15.6424789428711,0.0,0.0,0.0,4.0,17.07,-7.20780086517334,0.0,0.0,198.995910644531,0.0994905307888985,0.635471999645233,0.0,0.0,1.0,0.0,34.9693794250488,8.50237941741943,0.0,0.0,0.0,0.313820123672485,2.0,0.0,16.4715003967285,4.65762090682983,-1.8405396938324
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,17.587028503418,177.326721191406,1.0,0.499998927116394,11.998706817627,10.8079500198364,34.8512153625488,1.48343288898468,11.6964206695557,0.0,3.1603,5.0,3.48175168037415,0.0,3.78763914108276,0.0,0.954395353794098,2.88779997825623,0.225695297122002,7.96212244033813,0.0,0.0,7.06024980545044,0.0,0.0609493590891361,7.0,0.0,0.0,0.0,0.0374558828771114,0.249357908964157,270.964447021484,0.0051409644074738,-0.0902454033493996,0.0,0.500237584114075,-0.121731474995613,2.5980761051178,-166.518768310547,0.0872979238629341,0.0,0.577350258827209,-33.3677825927734,6.74681758880615,0.0,0.0,1.0,0.0,3.29882264137268,0.0,2.21354651451111,4.30751323699951,0.35251522064209,0.420848786830902,0.0,1.64284062385559,0.0,1.43159306049347,2.22692251205444,0.0,0.0,1.85185182094574,0.0,0.0,0.0,2.66666674613953,0.0,12.4867143630981,0.0,0.334519654512405,3.29022336006165,0.0,0.0,0.0,1.0,29.0,1.48704266548157,0.0,5.07476329803467,3.11865019798279,0.939050614833832,0.0,0.428046762943268,3.22900009155273,0.0,0.789697706699371,0.0,-0.577085137367249,0.0,7.05000019073486,6.0,0.0,0.0,-0.115638919174671,0.0,0.0,35.784,0.0,0.0,45.5637664794922,1.01348292827606,0.0889684781432152,0.0,0.166666666666667,15.7586870193481,541.497863769531,49.6097030639648,1.65470051765442,0.0,78.1872024536133,0.0,52.2765197753906,1.12999999523163,8.0,0.288675129413605,1.85185185185185,-48.0492401123047,3.52072596549988,0.0,628.735656738281,1.73205077648163,319.885223388672,0.866025388240814,0.0,0.0,2.66666666666667,0.0,-9.62832355499268,0.0,0.0,288.551483154297,0.240013405680656,0.790326476097107,0.0,0.0,5.0,0.0,34.9729766845703,15.0867929458618,0.0,0.0,0.0,0.308028608560562,0.0,0.0,36.3208999633789,3.19320702552795,-253.377426147461
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,414.567108154297,1571.49926757812,6.0,0.536356866359711,11.8900003433228,969.073791503906,80.2705612182617,27.0268745422363,11.7244691848755,0.0,2.9532,1.0,74.4710159301758,0.0,1.62367284297943,2.0,2.15419459342957,2.01740002632141,0.168481737375259,182.169021606445,2.0,2.43075942993164,3.98049855232239,3.0,0.616655588150024,8.0,147.713973999023,6.06963872909546,4.0,1.44146680831909,0.514551281929016,257.715972900391,0.0402016267180443,-0.298069924116135,0.0,0.0937473028898239,0.0763043835759163,3.09129285812378,-602.425415039062,-0.0740996673703194,2.0,4.48162126541138,-53.2436866760254,15.3626708984375,6.0,5.8220682144165,0.780280113220215,-0.0252956040203571,9.23006629943848,6.0,0.89188665151596,7.09303569793701,0.443763732910156,0.0,0.0,1.53985333442688,0.0,0.104443646967411,4.89977693557739,0.333333343267441,3.43097805976868,10.222222328186,2.4551637172699,2.27854037284851,2.0,6.68244552612305,3.82938742637634,8.60791492462158,1.42005097866058,0.145626917481422,17.8340225219727,3.0,0.0,0.865180850028992,6.0,531.0,12.4208650588989,2.0,278.706451416016,651.491882324219,0.383344411849976,1.31276762485504,18.1697101593018,0.679000020027161,0.0,2.40550589561462,0.0,-0.89608895778656,0.136082768440247,1752.07995605469,33.0,0.0535190440714359,114.540000915527,-0.0791983157396317,0.348461717367172,0.219719916582108,97.4773,0.141539007425308,1.59817707538605,40.8293952941895,3.00765085220337,0.272352665662766,0.0,0.24,32.2849731445312,1975.638671875,46.3916473388672,1.58041763305664,6.0,173.258087158203,4.02204656600952,47.460319519043,2.33999991416931,47.0,0.0,10.2222222222222,-405.000427246094,10.1321659088135,2.0,2582.20556640625,7.76786422729492,2561.267578125,0.232307806611061,11.4985065460205,48.7376441955566,6.68244575936884,119.16,-35.7948303222656,1.0,5.99651432037354,524.569091796875,0.134882971644402,0.559732794761658,4.55765247344971,2231.0625,1.0,2.96308016777039,34.9688529968262,54.5802383422852,1.0,2.03636264801025,0.0,0.168646797537804,9.0,2.0,100.696998596191,31.8037605285645,156.851150512695
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,221.147476196289,218.67057800293,0.0,0.387323886156082,11.9989995956421,167.240463256836,42.7171516418457,24.0150527954102,5.71250486373901,0.0,-0.1635,0.0,3.87216472625732,0.0,0.0577350258827209,1.0,0.0,-0.667200028896332,0.45930016040802,8.47493457794189,1.0,0.0,4.16948843002319,0.0,0.764805555343628,5.0,88.7873611450195,0.0,0.0,0.578376173973083,0.0986404120922089,68.0076904296875,0.0830524787306786,-0.0489691384136677,0.0,0.289791762828827,0.00138602964580059,0.40824830532074,-51.4301071166992,-0.00173709692899138,1.0,0.0,-18.7021007537842,2.97177743911743,3.0,0.0,0.692942142486572,0.0,1.20541250705719,3.0,0.100000001490116,0.676313042640686,0.360966205596924,0.0,0.0,1.30073082447052,0.0,0.0,0.186834469437599,0.0,0.0,2.25,0.0,0.0,1.0,4.0,1.0,15.8010597229004,0.0,0.150434866547585,3.83118987083435,0.0,0.0,0.0,0.0,19.0,2.28336262702942,0.0,63.9459342956543,48.3584442138672,0.235194459557533,11.7317409515381,6.94407653808594,-0.397000014781952,0.0,0.263003945350647,0.0,-0.177863344550133,0.0,80.0299987792969,2.0,0.0,58.6100006103516,-0.0646784231066704,0.0,0.307057857513428,19.9252,0.0,0.0,6.49444532394409,1.28482341766357,0.196994781494141,0.0,0.0,4.85826539993286,102.004386901855,5.21792840957642,0.40824830532074,3.0,19.6647758483887,0.0,2.719651222229,1.35000002384186,11.0,0.0,2.25,-14.871280670166,1.80209517478943,0.0,90.8186492919922,0.81649661064148,38.1896934509277,0.0,0.0,0.0,4.0,58.61,-5.40780878067017,0.0,0.0,200.367797851562,0.0686481148004532,0.552440762519836,0.0,0.0,0.0,0.0,15.9949159622192,10.5227575302124,0.0,0.0,0.0,0.335358858108521,4.0,1.0,19.1849002838135,5.89924192428589,153.139785766602
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,246.493087768555,201.673965454102,0.0,0.521638929843903,11.8500003814697,152.685272216797,21.2131538391113,12.5013484954834,8.3963794708252,0.0,1.8856,0.0,12.2074565887451,0.0,0.59795218706131,2.0,0.590509176254272,1.09949994087219,0.487908631563187,21.2494411468506,0.0,0.621011316776276,5.80014562606812,3.0,0.757089614868164,0.0,19.5858669281006,1.65096366405487,0.0,0.468964189291,0.0173182040452957,79.0867156982422,0.0383971855044365,-0.00708272028714418,0.0,0.200358912348747,0.000214335726923309,1.47827804088593,-48.9887008666992,-0.00383385550230742,0.0,1.55802857875824,-8.71180534362793,5.80940103530884,1.0,2.07593297958374,0.939843118190765,0.00516740651801229,3.02670907974243,1.0,0.394337564706802,2.36004233360291,0.223501101136208,0.0,0.0,1.32659113407135,0.0,0.0481125228106976,1.42530250549316,0.25,0.825623095035553,2.72222232818604,2.33481526374817,0.459063321352005,0.0,1.70414197444916,2.94168281555176,9.55611324310303,0.165669485926628,0.106735751032829,7.22667980194092,3.0,0.0,0.0138888889923692,0.0,67.0,4.7237720489502,2.0,80.253173828125,49.711238861084,0.242910385131836,4.4811053276062,4.07018661499023,1.10800004005432,0.0,0.164326831698418,0.0,-0.150466039776802,0.0680413842201233,328.010009765625,10.0,0.0240562614053488,26.0200004577637,-0.0267578177154064,0.20412415266037,0.0601568855345249,40.3284,0.0620014108717442,0.0,9.35998821258545,2.33858060836792,0.240243002772331,0.0,0.0,9.16618537902832,513.930419921875,12.3323707580566,0.760079681873322,1.0,25.7490367889404,1.65096366405487,10.498556137085,2.23000001907349,20.0,0.0,2.72222222222222,-15.9497318267822,3.87279200553894,0.0,647.2998046875,2.86036610603333,496.706481933594,0.16666667163372,5.85380077362061,4.16618537902832,1.70414201183432,26.02,-2.83638787269592,0.0,1.81676292419434,305.993927001953,0.0227389130741358,0.581451058387756,1.33160018920898,177.267486572266,0.0,0.504473328590393,14.0030784606934,22.5147228240967,0.0,0.0680413842201233,0.0,0.323603749275208,7.0,0.0,43.0695991516113,11.3652772903442,167.406372070312
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,888.487548828125,2997.15698242188,14.0,0.44393664598465,11.8999996185303,2271.43139648438,73.8915176391602,33.8896560668945,12.7248973846436,0.0,10.4663,2.0,303.045166015625,1.0,7.09309577941895,5.0,12.0242528915405,-2.59859991073608,0.121911883354187,781.475524902344,1.0,16.3666038513184,4.8863673210144,2.0,0.757861971855164,8.0,32.4517440795898,9.73582553863525,15.0,1.93748533725739,0.461381554603577,283.873046875,0.0289071947336197,-0.227630451321602,1.0,0.104098469018936,-0.0861458033323288,8.62204551696777,-725.7255859375,0.133353546261787,0.0,14.8657922744751,-40.0018577575684,29.7734088897705,3.0,20.7547798156738,0.972319304943085,-0.0011835447512567,19.0037002563477,3.0,3.03668212890625,16.6085777282715,0.498591899871826,0.219913199543953,0.0,1.47721767425537,0.5,0.972487211227417,13.2548694610596,1.54697179794312,10.9536046981812,15.4799995422363,12.0341920852661,8.23471736907959,4.0,7.84765625,8.45406913757324,0.749933004379272,6.18428897857666,0.262490808963776,51.0075302124023,4.0,2.24225974082947,4.45480728149414,14.0,1761.0,44.3988342285156,4.0,1041.62780761719,2662.9365234375,0.242137998342514,0.176782846450806,39.7308959960938,4.80000019073486,0.0833333358168602,2.16776657104492,0.0833333358168602,-0.619029343128204,0.47696790099144,8924.0498046875,79.0,0.399425983428955,29.5400009155273,-0.0341207832098007,1.06582605838776,0.0276806857436895,186.725,0.893241763114929,0.0,61.3344345092773,4.44092702865601,0.402827680110931,0.0,0.291666666666667,53.398307800293,4542.79345703125,76.6710510253906,3.69371318817139,3.0,332.801574707031,0.0,85.8773727416992,5.19999980926514,100.0,0.235702261328697,15.48,-850.812072753906,19.522518157959,0.0,6729.41943359375,16.3239517211914,7348.12646484375,1.10567438602448,38.9654388427734,87.629867553711,7.84765625,29.54,-46.8966026306152,12.0,14.0724639892578,1139.90881347656,0.0424989499151707,0.534689128398895,11.1420593261719,6702.08447265625,2.0,8.44656085968018,34.969856262207,113.044410705566,0.0,6.51268815994263,1.0,0.0870641469955444,7.0,0.0,47.8146018981934,66.9135894775391,604.614501953125
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,322.044708251953,413.819793701172,2.0,0.373910158872604,11.8500003814697,300.040588378906,38.4740600585938,18.7733573913574,8.72925853729248,0.0,2.3678,0.0,16.901798248291,2.0,0.473270982503891,1.0,0.643812596797943,-0.162799999117851,0.338667839765549,33.178524017334,0.0,0.595945954322815,5.32294368743896,3.0,0.725051283836365,3.0,51.4897880554199,1.65096366405487,3.0,0.675511240959167,0.301699161529541,122.123458862305,0.0422663278877735,-0.233780384063721,0.0,0.170934543013573,0.0791313424706459,1.32770919799805,-113.77921295166,0.00869257375597954,0.0,2.12406396865845,-19.7007007598877,7.16986751556396,2.0,2.34669089317322,0.884075939655304,-0.00417374027892947,4.28429269790649,2.0,0.235702261328697,2.93761372566223,0.37629508972168,0.0,0.0,1.28919565677643,0.0,0.0138888889923692,1.9756555557251,0.0,1.38513076305389,3.80622839927673,1.86186528205872,0.811331570148468,0.0,1.85950410366058,0.669432938098907,8.71896743774414,0.448507010936737,0.206126391887665,10.3342237472534,3.0,0.0,0.258580714464188,2.0,140.0,8.40810012817383,1.0,143.0419921875,133.268463134766,0.274948716163635,4.47254991531372,8.33852767944336,2.64800000190735,0.117851130664349,0.493244141340256,0.0294627826660872,-0.256162464618683,0.234708055853844,493.019989013672,14.0,0.0580769516527653,18.4599990844727,-0.0443541519343853,0.310301214456558,0.115924082696438,46.56,0.0647992268204689,0.0,13.5489377975464,1.43287932872772,0.360212773084641,0.0,0.153846153846154,14.3283681869507,692.272216796875,19.1028366088867,0.537457466125488,0.0,54.243350982666,5.57554531097412,15.3283681869507,2.33999991416931,24.0,0.0,3.80622837370242,-50.5371055603027,4.91881608963013,0.0,906.129028320312,4.09520864486694,735.337097167969,0.0833333358168602,8.83114051818848,10.9962759017944,1.8595041322314,18.46,-8.7504243850708,2.0,3.47019290924072,392.678375244141,0.0477291941642761,0.538990378379822,2.41545534133911,485.552154541016,0.0,1.60457706451416,15.9959192276001,27.2055168151855,1.0,1.09054040908813,0.0,0.138653799891472,8.0,0.0,49.5388984680176,16.9504833221436,199.921234130859
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,223.841812133789,702.952453613281,0.0,0.497120946645737,11.9988346099854,294.414733886719,58.3213005065918,17.5092964172363,12.0512847900391,0.0,3.5692,0.0,28.1458892822266,0.0,2.17456483840942,0.0,3.44091868400574,1.20550000667572,0.228440493345261,43.4969291687012,0.0,4.74156284332275,6.01527261734009,7.0,0.418825954198837,0.0,74.3772583007812,17.2629127502441,0.0,0.550873517990112,0.302769124507904,310.608856201172,0.0327612943947315,-0.0717527121305466,2.0,0.148967191576958,0.0102145653218031,4.3491005897522,-408.537719726562,-0.0514332093298435,0.0,7.69994640350342,-40.8120040893555,12.7085199356079,3.0,12.7544097900391,0.860834181308746,-0.180026113986969,7.06558513641357,3.0,1.01051509380341,5.91639375686646,0.316706895828247,0.0,0.0,1.3532772064209,0.0,0.262178868055344,4.4208607673645,0.0,3.58255457878113,5.080078125,0.0,2.28682661056519,2.0,2.08601188659668,0.0,4.46074867248535,1.42971575260162,0.197130918502808,11.5619983673096,5.0,0.0,0.776680588722229,0.0,250.0,8.17630290985107,4.0,119.63240814209,157.350143432617,0.58117401599884,0.754255592823029,9.35785579681396,1.80400002002716,0.0,0.142907023429871,0.0,-0.764406740665436,0.16573129594326,442.049987792969,38.0,0.0614449754357338,60.1599998474121,-0.0763625279068947,0.453905135393143,0.139165803790092,79.5614,0.17352993786335,0.0,107.425109863281,3.24278855323792,0.280377775430679,0.0,0.0,33.1357192993164,2103.46752929688,56.2714385986328,1.54314255714417,3.0,166.005111694336,3.81983685493469,76.1769180297852,2.45000004768372,26.0,0.0,5.080078125,-218.343246459961,8.53448677062988,0.0,3153.36572265625,7.78956651687622,3470.5986328125,0.656827688217163,14.0497217178345,118.756385803223,2.08601177003169,60.16,-21.8120040893555,0.0,6.83024263381958,460.073425292969,0.0123600624501705,0.539449393749237,5.66599321365356,2836.1240234375,2.0,3.65047097206116,78.91943359375,38.1115493774414,0.0,2.53844237327576,0.0,0.280469566583633,17.0,0.0,86.3414001464844,11.4884490966797,-86.7670440673828
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,286.246887207031,392.852233886719,1.0,0.444974482059479,11.9935121536255,298.836303710938,41.4517402648926,22.8963279724121,8.16068172454834,0.0,0.8596,0.0,13.1369867324829,1.0,0.388455599546432,1.0,0.43373367190361,-1.48860001564026,0.332431435585022,23.0313510894775,0.0,0.356309950351715,4.83090114593506,3.0,0.76068377494812,2.0,55.4302444458008,1.65096366405487,0.0,0.794139325618744,0.186346635222435,90.0552062988281,0.0608456023037434,-0.0911379382014275,0.0,0.118950508534908,-0.0213753432035446,1.40924251079559,-94.0159225463867,0.0269944109022617,0.0,1.94750583171844,-18.5554122924805,5.79499959945679,3.0,2.06838130950928,0.852697491645813,-0.0351531729102135,2.92775654792786,3.0,0.23848395049572,2.00138759613037,0.2727210521698,0.0,0.0,1.21956360340118,0.0,0.0196418557316065,1.2537579536438,0.0,0.752830326557159,3.40828394889832,0.825481832027435,0.381072014570236,0.0,1.99111115932465,0.965489387512207,5.43421316146851,0.162390694022179,0.0930308029055595,7.65018701553345,3.0,0.0,0.0253119710832834,1.0,84.0,5.2124981880188,0.0,107.715316772461,112.452728271484,0.239316254854202,2.37354874610901,8.61593627929688,0.0719999969005585,0.0,0.191691190004349,0.0,-0.249841600656509,0.0680413842201233,310.029998779297,12.0,0.0240562614053488,61.2700004577637,-0.0493098795413971,0.184195280075073,0.147302508354187,41.8188,0.0375987067818642,0.0,11.4944448471069,2.24599742889404,0.261016756296158,0.0,0.1,10.9965543746948,524.850402832031,14.3289251327515,0.6910440325737,2.0,33.8879661560059,1.65096366405487,13.8823909759521,1.89999997615814,20.0,0.0,3.40828402366864,-35.3783874511719,4.06383609771729,0.0,662.774597167969,3.13352584838867,554.458435058594,0.117851130664349,5.85380077362061,8.19063568115234,1.99111111111111,61.27,-6.98244047164917,0.0,2.33458280563354,320.871856689453,0.0250570587813854,0.501868009567261,1.39430165290833,267.417816162109,0.0,0.830066502094269,15.9949178695679,21.9899291992188,0.0,0.144337564706802,0.0,0.293587267398834,9.0,0.0,44.6988983154297,11.5280704498291,196.191696166992
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,167.949615478516,165.453369140625,1.0,0.567958474159241,11.8900003433228,87.4067611694336,22.438720703125,8.35954856872559,8.05840015411377,0.0,2.4264,0.0,9.37864017486572,0.0,0.463156819343567,1.0,0.491504997014999,0.595399975776672,0.243461221456528,16.9163475036621,0.0,0.390184938907623,3.64778113365173,2.0,0.528286337852478,2.0,0.0,1.0,0.0,0.274938404560089,0.0564448907971382,149.96435546875,0.0262950044125319,-0.00296586193144321,2.0,0.24844266474247,-0.0134109333157539,1.49826681613922,-78.0466156005859,-0.00380472932010889,0.0,2.17455840110779,-14.0791721343994,5.57311105728149,2.0,2.13370633125305,1.0,-0.00809740088880062,2.91610550880432,0.0,0.246155083179474,2.04359650611877,0.240562066435814,0.0,0.0,1.39205515384674,0.0,0.0480260848999023,1.31215047836304,0.0,0.768270313739777,3.40828394889832,1.3731781244278,0.382261961698532,0.0,1.99111115932465,1.41421353816986,9.86636924743652,0.118254981935024,0.16107976436615,6.00759553909302,4.0,0.0,0.0327086187899113,1.0,76.0,3.326500415802,1.0,53.3935241699219,27.7878303527832,0.4717136323452,0.796945035457611,2.65761733055115,3.00600004196167,0.0,0.184220835566521,0.0,-0.245496019721031,0.0833333358168602,199.029998779297,12.0,0.0277777779847383,34.1399993896484,-0.0442861095070839,0.131445854902267,0.0,40.001,0.0402003787457943,0.0,11.9089260101318,2.49687433242798,0.16528682410717,0.0,0.1,11.2731170654297,455.863525390625,14.7710237503052,0.705118358135223,0.0,47.6757621765137,3.96540641784668,13.8269233703613,1.89999997615814,17.0,0.0,3.40828402366864,-24.8121070861816,4.16961240768433,0.0,567.701110839844,3.03412985801697,467.438720703125,0.232307806611061,4.29827976226807,10.1587371826172,1.99111111111111,45.82,-4.47596549987793,0.0,2.33534574508667,317.913970947266,0.0306646525859833,0.58353465795517,1.34171581268311,224.225357055664,0.0,0.565641164779663,15.9959192276001,19.6915512084961,0.0,0.240562617778778,0.0,0.41561958193779,9.0,0.0,8.38790035247803,8.90844917297363,17.985258102417
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,284.562377929688,397.544189453125,3.0,0.495693743228912,11.9965486526489,307.689086914062,37.366756439209,15.9646158218384,4.91875648498535,0.0,1.0337,0.0,12.5166578292847,3.0,0.410997480154037,3.0,0.329927980899811,0.208199992775917,0.265187621116638,24.4982719421387,0.0,0.0,2.68936967849731,0.0,0.773974597454071,8.0,85.5252151489258,0.0,0.0,0.836876511573792,0.57679146528244,83.1013259887695,0.0434217900037766,-0.616615951061249,1.0,0.419031977653503,0.647864699363708,2.03033018112183,-89.8550720214844,-0.425905048847198,0.0,1.81066012382507,-21.4021396636963,5.30414915084839,4.0,0.0,0.767381966114044,0.106260575354099,2.3207380771637,4.0,0.182665541768074,1.49315094947815,0.321401625871658,0.0186432246118784,0.0,1.33906686306,1.5,0.0,1.00673413276672,0.75,0.33557802438736,3.11111116409302,0.0,0.0,0.0,2.22222232818604,0.0,4.92406177520752,0.0,0.453101277351379,6.61706447601318,0.0,0.0,0.0,3.0,41.0,3.39871525764465,0.0,104.623252868652,113.126113891602,0.226025387644768,1.01568579673767,5.86960935592651,-0.689999997615814,0.0,0.60367089509964,0.0,-0.244394734501839,0.0,200.050003051758,9.0,0.0,54.5699996948242,-0.0582111850380898,0.0,0.232618048787117,28.6335,0.0,0.0,16.7482891082764,2.61467838287354,0.135221645236015,0.0,0.428571428571429,17.7372817993164,117.8623046875,18.3833332061768,0.926776707172394,4.0,30.5533409118652,0.0,11.9888277053833,1.24000000953674,17.0,0.176776692271233,3.11111111111111,-33.036449432373,2.87132024765015,0.0,136.361541748047,2.56066012382507,120.719718933105,0.0,0.0,3.0,2.22222222222222,54.57,-7.86878967285156,0.0,0.75,282.138488769531,0.0912294089794159,0.521971523761749,0.0,42.1228370666504,0.0,0.0,30.973762512207,18.1191368103027,0.0,0.0,0.0,0.39514172077179,5.0,0.0,28.0988006591797,24.0248622894287,201.461044311523
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,261.859588623047,406.250366210938,2.0,0.500444710254669,11.8999996185303,276.400726318359,42.5058517456055,18.1137962341309,9.6496353149414,0.0,1.4497,0.0,12.8903541564941,0.0,0.462400943040848,0.0,0.758583724498749,-2.54320001602173,0.25900411605835,26.6449337005615,0.0,0.779020667076111,6.17334365844727,0.0,0.680370390415192,5.0,76.0826110839844,0.0,5.0,0.71815150976181,0.22983606159687,123.018402099609,0.047063734382391,-0.199945762753487,2.0,0.316032499074936,0.126803621649742,1.00310969352722,-129.849639892578,-0.0253921505063772,1.0,1.82685959339142,-24.392053604126,6.74370431900024,3.0,2.03098368644714,0.802320182323456,-0.0150663023814559,4.63450241088867,4.0,0.439539194107056,3.59427690505981,0.489645302295685,0.0323152802884579,0.0,1.44776356220245,0.0,0.0,2.2754909992218,0.0,1.80025029182434,3.59999990463257,0.0,1.25003123283386,0.0,3.78698229789734,0.0,7.88509702682495,0.450892895460129,0.333608150482178,7.06848859786987,0.0,0.0,0.246660634875298,2.0,103.0,4.56613826751709,0.0,100.784004211426,106.380554199219,0.319629609584808,1.46146833896637,6.97160196304321,0.319000005722046,0.0,0.933115124702454,0.0,-0.337378680706024,0.102062076330185,466.049987792969,10.0,0.102062076330185,74.7799987792969,-0.0633760616183281,0.0721687823534012,0.197679802775383,39.7501,0.0510310381650925,0.0,19.8111476898193,1.56923496723175,0.234488844871521,0.0,0.181818181818182,20.9488468170166,706.84814453125,20.9859600067139,1.76478433609009,4.0,47.3470764160156,6.08364343643188,14.6682167053223,1.57000005245209,24.0,0.353553384542465,3.6,-49.9762687683105,5.26882028579712,1.0,907.137756347656,2.62579250335693,643.481872558594,0.0,3.04182171821594,14.4983072280884,3.78698224852071,77.61,-9.38796520233154,6.0,2.25728917121887,308.79541015625,0.132010564208031,0.4576735496521,1.57320654392242,495.44091796875,0.0,0.679412364959717,31.9720706939697,25.6343097686768,0.0,0.378354996442795,0.0,0.222004324197769,5.0,0.0,31.3752994537354,21.3476905822754,138.841201782227
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,278.804168701172,180.228439331055,1.0,0.527070879936218,11.8999996185303,136.769515991211,20.1547775268555,11.9972991943359,8.69313049316406,0.0,2.5287,0.0,8.73879051208496,0.0,0.331927299499512,0.0,0.343013048171997,1.44280004501343,0.208656489849091,18.3875865936279,1.0,0.244531080126762,5.53627729415894,0.0,0.758867561817169,2.0,0.0,0.0,3.0,0.372268289327621,0.00488553149625659,88.5908508300781,0.0326550379395485,-7.03271653037518e-05,0.0,0.116024285554886,-0.00294717820361257,0.492799282073975,-43.4589195251465,-0.000382288068067282,0.0,0.594861328601837,-8.15747737884521,5.13782835006714,0.0,0.492799282073975,1.0,0.00081233453238383,3.20790815353394,0.0,0.16666667163372,2.28023886680603,0.489081025123596,0.0,0.0,1.47282183170319,0.0,0.0,1.64295637607574,0.0,1.0310971736908,3.11111116409302,2.00414514541626,0.6429563164711,0.0,1.79999995231628,0.5,8.63554668426514,0.157134845852852,0.0464405082166195,5.33569812774658,0.0,0.0,0.0555555559694767,1.0,60.0,2.66005539894104,0.0,102.431266784668,50.2484397888184,0.24113242328167,2.3793261051178,4.40774774551392,3.60500001907349,0.0,0.927535593509674,0.0,-0.118289351463318,0.102062076330185,344.0,7.0,0.0680413842201233,0.0,-0.0222035609185696,0.0721687823534012,0.0,36.678,0.039283711463213,0.0,8.0,1.74810719490051,0.123904503881931,0.0,0.125,8.0,444.628234863281,9.0,0.20412415266037,0.0,32.5478363037109,7.73231601715088,7.0,2.33999991416931,20.0,0.0,3.11111111111111,-15.9665908813477,2.91228413581848,0.0,499.55419921875,2.30209517478943,358.130035400391,0.0,3.96540641784668,3.0,1.8,0.0,-2.9970166683197,3.0,1.59538793563843,367.39501953125,0.173835843801498,0.456669926643372,1.10517168045044,128.432708740234,0.0,0.348461717367172,12.1001262664795,22.0815162658691,0.0,0.144337564706802,0.0,0.327624827623367,2.0,0.0,37.0376014709473,13.118483543396,190.213317871094
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,8.08230304718018,906.714904785156,0.0,0.401100993156433,11.9985313415527,14.5693826675415,76.0021591186523,1.83742308616638,17.4356994628906,0.0,6.223,12.0,15.3651857376099,0.0,23.7589130401611,0.0,53.3493461608887,5.84999990463257,0.0877137333154678,33.4526596069336,0.0,110.983833312988,9.8203125,0.0,0.0160683169960976,0.0,8.08230304718018,0.0,0.0,0.0289651919156313,0.602841317653656,494.913940429688,0.00365295610390604,0.102716021239758,0.0,0.126115366816521,-0.126361042261124,19.625,-892.1455078125,-0.694082379341125,0.0,42.875,-74.1647415161133,18.6067218780518,0.0,86.328125,0.98393166065216,0.196705862879753,10.3033609390259,0.0,5.75434112548828,13.6068620681763,0.353638529777527,0.888375282287598,0.0,1.16488647460938,0.0,8.13638210296631,17.2899150848389,0.0,15.9015398025513,2.33333325386047,0.0,13.7587175369263,0.0,0.478709995746613,0.0,3.32436585426331,10.7297611236572,0.228884190320969,6.87091779708862,0.0,0.0,7.26495933532715,0.0,232.0,2.96153807640076,0.0,4.06536817550659,7.32834482192993,0.98393166065216,1.01930272579193,0.92421692609787,6.35799980163574,0.875,1.77192211151123,0.941946685314178,-1.77366232872009,3.5625,214.119995117188,78.0,4.06130933761597,0.0,-0.147445917129517,11.3125,0.0160683169960976,97.546,13.5892601013184,0.0,114.553039550781,2.13745760917664,0.0732688307762146,0.0,0.0,49.4208488464355,6187.4697265625,133.881103515625,5.0,0.0,248.939849853516,0.0,318.319915771484,1.24000000953674,22.0,0.75,2.33333333333333,-448.745849609375,12.25,0.0,12246.8056640625,15.0,13292.548828125,6.40625,0.0,321.417358398438,0.478710002519526,0.0,-37.3045845031738,2.0,13.75,494.913940429688,0.257887244224548,0.410146981477737,11.8125,6848.66748046875,12.0,9.125,34.9799118041992,43.7599983215332,0.0,6.140625,0.0,0.311087638139725,0.0,0.0,92.3588027954102,5.03999996185303,-486.831634521484
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,296.684295654297,806.781982421875,3.0,0.472466140985489,,424.325866699219,48.1422843933105,17.2523651123047,,0.0,3.8385,0.0,57.6737060546875,0.0,1.13458657264709,1.0,1.42490601539612,0.166700005531311,0.200345665216446,91.6194534301758,0.0,1.6287670135498,,5.0,0.525948643684387,2.0,50.0912895202637,6.72347736358643,0.0,0.752225935459137,0.255127787590027,267.409362792969,0.0305842217057943,-0.0238393116742373,3.0,0.143894895911217,-0.134345144033432,3.67789196968079,-382.456085205078,-0.0303812120109797,0.0,5.69190645217896,-30.8899173736572,12.3153247833252,5.0,8.2508716583252,0.911200404167175,0.0746041536331177,6.96616077423096,3.0,0.610982358455658,5.13476133346558,0.212976232171059,0.0,0.0,1.25995683670044,0.0,0.0827620327472687,3.50165772438049,0.0,2.35384774208069,7.92000007629395,1.4901704788208,1.60738503932953,2.0,4.15879011154175,1.49918401241302,9.01487445831299,0.771543741226196,,18.502721786499,7.0,0.0,0.409838229417801,3.0,432.0,14.6336717605591,3.0,167.357727050781,239.359527587891,0.474051356315613,0.733098685741425,9.73194980621338,6.9210000038147,0.0,0.295293778181076,0.0,-0.678001046180725,0.206930264830589,938.059997558594,37.0,0.0726673752069473,75.5999984741211,-0.0547602660953999,0.435882389545441,0.0887995958328247,90.6437,0.118647456169128,1.0,26.4033718109131,3.57375550270081,0.343169718980789,0.577350258827209,0.12,27.2975673675537,1714.18090820312,38.4323196411133,1.59929239749908,3.0,150.84391784668,8.92957592010498,41.7340431213379,2.67000007629395,36.0,0.0,7.92,-215.74104309082,10.0904054641724,1.0,2375.431640625,8.27890110015869,2406.98168945312,0.423946142196655,17.8824920654297,37.8409767150879,4.15879017013232,87.28,-17.4248065948486,0.0,6.83906745910645,514.002380371094,0.0159594789147377,0.574514448642731,5.78041744232178,1914.26245117188,0.0,3.55745267868042,,44.2943077087402,0.0,2.48789691925049,0.0,0.193147554993629,22.0,1.0,33.880500793457,17.0856914520264,29.274923324585
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,246.256164550781,414.032470703125,1.0,0.362199187278748,11.8500003814697,262.269348144531,46.7129135131836,19.5858192443848,8.32169437408447,,2.0001,,14.5089826583862,,0.259400397539139,1.0,0.290459334850311,0.321799993515015,0.338392823934555,28.7917156219482,1.0,0.271665543317795,4.69335746765137,2.0,0.633451163768768,4.0,118.141677856445,0.965489387512207,0.0,0.674642264842987,0.186470657587051,142.497039794922,0.0503811128437519,-0.090660572052002,,0.205735564231873,0.0124858040362597,1.05047678947449,-151.763122558594,-0.00854060240089893,,1.38447082042694,-27.1270961761475,6.15104198455811,3.0,1.6854807138443,0.696101069450378,-0.0379810817539692,3.21579432487488,3.0,0.249071195721626,2.17541480064392,0.185114443302155,0.0,0.0,1.11453473567963,0.0,0.0,1.14061212539673,0.0,0.71400249004364,4.13265323638916,0.894427180290222,0.431203037500381,1.0,3.26530623435974,1.14471423625946,12.2294073104858,0.141808107495308,0.137440055608749,9.49746894836426,4.0,0.0,0.0676819086074829,1.0,115.0,7.69213247299194,0.0,95.7328720092773,101.958045959473,0.366548836231232,4.37834310531616,7.61404991149902,0.61599999666214,0.0,0.463679254055023,0.0,-0.390384256839752,0.0833333358168602,290.029998779297,11.0,0.0277777779847383,52.8199996948242,-0.0697797387838364,0.142258897423744,0.303898930549622,43.5046,0.0248451996594667,0.0,12.9089260101318,1.34165680408478,0.357435494661331,,0.0909090909090909,11.9965543746948,529.390014648438,16.0482978820801,0.901047587394714,2.0,55.3961791992188,3.30192732810974,12.3286466598511,2.00999999046326,20.0,0.0,4.13265306122449,-58.9984016418457,4.75544691085815,,645.596069335938,2.94016623497009,511.763366699219,0.0,6.29469060897827,9.16246128082275,3.26530612244898,52.82,-10.5457448959351,0.0,2.23148417472839,270.611511230469,0.0488213524222374,0.567221164703369,1.74555850028992,331.091003417969,0.0,0.788991153240204,15.9959192276001,22.7851371765137,0.0,0.532657027244568,,0.141264677047729,10.0,,45.7897987365723,11.158863067627,103.759124755859
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,250.895904541016,567.927307128906,2.0,0.504245817661285,11.9884147644043,305.602813720703,42.9888572692871,18.8352336883545,9.62836265563965,0.200000002980232,3.0257,0.0,25.7626571655273,0.0,0.724245607852936,0.0,0.964957296848297,-0.1875,0.244399026036263,37.3329811096191,4.0,0.964431703090668,3.42927932739258,2.0,0.538101971149445,3.0,47.2759628295898,2.52506470680237,0.0,0.655433058738708,0.384926021099091,215.364990234375,0.0403963401913643,-0.209177553653717,2.0,0.193092212080956,-0.0547844134271145,2.82367992401123,-262.324523925781,0.150061786174774,0.0,4.23187971115112,-24.1536254882812,8.60783767700195,3.0,5.29344415664673,0.898606181144714,-0.0731065422296524,4.92225551605225,3.0,0.335732460021973,3.46727204322815,0.241532102227211,0.0,0.0,1.30850279331207,0.666666686534882,0.0592991858720779,2.44121479988098,0.0,1.67827200889587,4.93827152252197,0.0,0.99939888715744,1.0,2.29072308540344,0.0,0.561455309391022,0.550380885601044,0.27791365981102,11.570255279541,2.0,0.0,0.30786919593811,2.0,260.0,8.5609245300293,0.0,116.982948303223,142.490631103516,0.461898028850555,1.53026735782623,8.78213310241699,2.58500003814697,0.214076176285744,2.67688074018224e-06,0.0628882050514221,-0.562613189220428,0.411054402589798,404.059997558594,24.0,0.104837149381638,76.2600021362305,-0.0518028102815151,0.671273171901703,0.101393796503544,61.716,0.120751820504665,0.0,20.4033718109131,3.00932765007019,0.30493101477623,0.577350258827209,0.105263157894737,21.7682266235352,1110.23303222656,31.5116806030273,1.10549890995026,2.0,100.416275024414,6.86643552780151,28.2619762420654,2.00999999046326,24.0,0.0,4.93827160493827,-122.311668395996,7.52682495117188,0.0,1585.07202148438,6.45066022872925,1339.57861328125,0.358304977416992,10.1808624267578,24.3769435882568,2.29072315558802,76.26,-11.261890411377,0.0,5.41139984130859,418.984924316406,2.31358839641871e-07,0.562724828720093,4.00326442718506,1113.43127441406,0.0,2.89882826805115,15.9969272613525,29.7335510253906,3.0,1.97235119342804,0.0,0.260091722011566,17.0,1.0,7.40290021896362,14.1244487762451,35.5309066772461
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,240.698623657227,198.491561889648,2.0,0.558651089668274,11.9989995956421,139.718627929688,23.2636699676514,9.8103084564209,7.13404893875122,0.333333343267441,-0.1574,0.0,7.38011646270752,0.0,0.364492356777191,0.0,0.341961145401001,-0.181199997663498,0.276108384132385,15.3785848617554,0.0,0.287093758583069,3.20574235916138,0.0,0.703902125358582,2.0,0.0,0.0,4.0,0.408594965934753,0.130721837282181,101.250373840332,0.0286893900483847,-0.0536257512867451,2.0,0.079826757311821,0.0126407528296113,0.98559856414795,-58.7729339599609,-0.000114329952339176,0.0,1.1148077249527,-13.4533624649048,5.43377828598022,6.0,1.04044008255005,1.0,-0.0702339708805084,3.03005933761597,6.0,0.200000002980232,2.07062554359436,0.356831938028336,0.0,0.0,1.28232049942017,0.0,0.0,1.46339559555054,0.0,0.848634243011475,4.0,0.0,0.539520800113678,0.0,2.28571438789368,0.0,1.36618661880493,0.173742353916168,0.173813924193382,4.95279121398926,0.0,0.0,0.0431815050542355,2.0,100.0,2.43845248222351,0.0,82.3066482543945,47.7766456604004,0.296097874641418,1.53282845020294,3.35462498664856,-0.512000024318695,0.0,0.681448519229889,0.0,-0.171876311302185,0.0833333358168602,234.059997558594,11.0,0.0500000007450581,65.3399963378906,-0.0393431857228279,0.117851130664349,0.0,30.2964,0.0447213612496853,0.200000002980232,12.9888906478882,1.83289039134979,0.119254261255264,2.0,0.2,12.4916486740112,399.000610351562,14.4364137649536,0.40824830532074,2.0,34.6224632263184,3.30192732810974,13.3530969619751,1.24000000953674,18.0,0.0,4.0,-20.0973453521729,3.70324802398682,0.0,480.539245605469,3.12102699279785,376.570007324219,0.0,0.0,8.04834365844727,2.28571428571429,65.34,-4.60036373138428,0.0,2.04798078536987,341.949005126953,0.137588784098625,0.366837471723557,1.47140455245972,161.086120605469,0.0,0.902368903160095,16.0168724060059,18.3783435821533,1.0,0.402368932962418,2.0,0.370072215795517,3.0,2.0,36.1629981994629,11.9816560745239,139.4482421875
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,236.814239501953,832.788879394531,3.0,0.525245785713196,11.9985313415527,339.352996826172,70.7686386108398,22.2399044036865,14.4949722290039,0.0,3.4588,4.0,23.8447437286377,0.0,5.94472932815552,0.0,5.07513189315796,2.72370004653931,0.194431900978088,49.9489593505859,2.0,5.51774215698242,6.02031230926514,0.0,0.407489806413651,7.0,120.342208862305,4.4615421295166,2.0,0.583929777145386,0.508817732334137,344.339538574219,0.0382685363292694,-0.194331899285316,2.0,0.188113421201706,-0.0395347066223621,5.07260036468506,-493.435913085938,-0.0138863427564502,0.0,5.97718906402588,-48.528736114502,12.8249940872192,4.0,8.53145694732666,0.792925357818604,0.00565024605020881,7.62444305419922,4.0,2.80946946144104,8.20241355895996,0.531191825866699,0.454568654298782,0.0,1.5530321598053,0.0,1.65731203556061,6.16645097732544,0.0,3.44831490516663,5.17479181289673,0.0,2.69017839431763,2.0,2.65927982330322,0.0,5.8306713104248,1.70590054988861,0.269728600978851,9.93298625946045,0.0,0.0,1.16393792629242,3.0,235.0,6.75919723510742,0.0,137.62548828125,197.216262817383,0.592510223388672,3.15318202972412,12.9248037338257,2.76999998092651,0.0641500279307365,1.23227286338806,0.0372678004205227,-0.84906256198883,0.347716152667999,478.079986572266,30.0,0.184332758188248,385.959991455078,-0.0835041180253029,0.615596115589142,0.207074642181396,72.5092,0.278502225875854,0.0,56.8876953125,1.94151604175568,0.260359913110733,0.0,0.157894736842105,31.5867538452148,2025.01196289062,73.2724914550781,2.13230037689209,3.0,200.114212036133,3.96540641784668,90.4400482177734,1.67999994754791,27.0,0.20412415266037,5.17479191438763,-286.762145996094,8.34166049957275,0.0,2885.89379882812,6.90099382400513,2677.8310546875,1.06674861907959,6.99928522109985,42.1304550170898,2.65927977839335,62.68,-28.202657699585,2.0,4.82265472412109,460.811553955078,0.124058648943901,0.49659463763237,4.03859043121338,2071.3046875,4.0,2.42504143714905,34.9720077514648,37.9251365661621,1.0,1.55934536457062,1.0,0.195461466908455,5.0,0.0,77.7978973388672,17.6948623657227,-107.525299072266
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,97.0638275146484,142.162734985352,2.0,0.292352288961411,11.9986352920532,49.3767738342285,36.1850242614746,5.24382209777832,9.03900241851807,0.0,2.0714,3.0,3.62759971618652,0.0,0.742307484149933,0.0,0.420848786830902,2.2056999206543,0.336679548025131,8.27084922790527,0.0,0.0,5.65861177444458,0.0,0.34732574224472,6.0,0.0,0.0,2.0,0.17668604850769,0.149364098906517,182.396682739258,0.0187640897929668,-0.0248940158635378,0.0,0.192337721586227,-0.0746820494532585,0.577350258827209,-92.7859573364258,-3.46944695195361e-18,0.0,0.288675129413605,-30.9412021636963,5.39324426651001,0.0,0.0,1.0,0.0248940158635378,3.07471776008606,0.0,0.327326834201813,2.14031529426575,0.336266696453094,0.0,0.0,1.20792400836945,0.0,0.0,1.70443499088287,0.0,0.371153742074966,3.20000004768372,0.0,0.0,0.0,3.0,0.0,22.0680618286133,0.0,0.114917285740376,3.443439245224,0.0,0.0,0.0,2.0,29.0,1.79455101490021,0.0,27.1255054473877,13.7988586425781,0.65267425775528,0.0,1.46544110774994,2.37899994850159,0.0,0.718979716300964,0.0,-0.332018136978149,0.0,70.0299987792969,4.0,0.0,0.0,-0.110717616975307,0.0,0.0,31.081,0.0,0.0,29.1382598876953,0.929908633232117,0.140863060951233,0.0,0.4,10.8552122116089,289.183959960938,12.8069496154785,0.288675129413605,0.0,50.9726676940918,0.5,23.3289813995361,1.46000003814697,11.0,0.0,3.2,-25.9300098419189,1.92166829109192,0.0,263.730133056641,1.39384686946869,160.229598999023,0.0,2.0,8.71275329589844,3.0,0.0,-8.64684391021729,1.0,0.288675129413605,279.460510253906,0.208796977996826,0.579305052757263,0.0,32.0823135375977,3.0,0.0,34.9710578918457,15.1539649963379,0.0,0.0,0.0,0.270052284002304,0.0,0.0,29.6690998077393,6.72603511810303,-85.3328552246094
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,163.592544555664,133.864059448242,0.0,0.407839924097061,11.9999990463257,87.6269760131836,34.765266418457,13.9822092056274,4.61719274520874,0.0,-0.9205,0.0,1.48866748809814,0.0,0.0,1.0,0.0,-0.913600027561188,0.506360113620758,4.23277139663696,0.0,0.0,3.95105862617493,0.0,0.654596745967865,3.0,77.1064682006836,0.0,0.0,0.350629270076752,0.0300061777234077,86.3209228515625,0.0559482015669346,-0.0123257851228118,0.0,0.261896342039108,-0.00267730373889208,0.0,-46.2370796203613,0.0,0.0,0.0,-20.7830562591553,2.0773503780365,2.0,0.0,0.691467344760895,0.0,0.788675129413605,2.0,0.0,0.288675129413605,0.248910844326019,0.0,0.0,1.26287937164307,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,30.2297401428223,0.0,-0.00142072385642678,2.54262948036194,0.0,0.0,0.0,0.0,6.0,1.76309418678284,0.0,40.8839797973633,21.8991622924805,0.345403224229813,6.51789426803589,3.49434232711792,-0.790000021457672,0.0,0.195742651820183,0.0,-0.185012355446815,0.0,58.0200004577637,0.0,0.0,38.0499992370605,-0.083161011338234,0.0,0.308532655239105,13.2471,0.0,0.0,3.71997618675232,0.583792746067047,0.270060271024704,0.0,0.0,2.52617335319519,37.9149513244629,1.16618525981903,0.0,2.0,21.5727596282959,0.0,0.0,1.35000002384186,9.0,0.0,2.0,-11.5552682876587,0.70710676908493,1.0,16.9173698425293,0.0,0.0,0.0,0.0,0.0,0.0,38.05,-5.19396591186523,0.0,0.0,172.807006835938,0.0769843384623528,0.606128633022308,0.0,0.0,0.0,0.0,14.1130752563477,7.96075820922852,0.0,0.0,0.0,0.229601964354515,2.0,0.0,14.2807998657227,5.23924207687378,77.2716293334961
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,106.293235778809,454.609649658203,0.0,0.430031776428223,11.9985628128052,104.46932220459,67.3592910766602,16.154333114624,11.1922044754028,0.0,4.6592,,8.52565670013428,,2.30384564399719,0.0,2.87501883506775,2.68379998207092,0.362385421991348,14.3947925567627,0.0,3.63859963417053,6.18343162536621,6.0,0.229800045490265,0.0,58.0433311462402,9.1254653930664,0.0,0.225856840610504,0.226349651813507,356.253387451172,0.0349247679114342,-0.00179769203532487,,0.221260190010071,-0.111216224730015,3.64273452758789,-350.140319824219,-0.0553342513740063,,4.97606754302979,-51.2049560546875,9.11668109893799,1.0,7.01965713500977,0.874513566493988,-4.31625630881172e-06,4.55834054946899,1.0,0.764585077762604,3.80834031105042,0.222215250134468,0.0,0.0,1.14193248748779,0.0,0.384815126657486,3.44343066215515,0.0,1.72171533107758,3.3950617313385,0.0,0.860857665538788,0.0,1.5625,0.0,10.2996845245361,0.383553832769394,0.171827271580696,5.86913633346558,0.0,0.0,0.0962037816643715,0.0,102.0,3.22788405418396,0.0,49.1655769348145,48.3219299316406,0.770199954509735,6.55404186248779,7.47213220596313,3.61999988555908,0.0,3.75148339060161e-08,0.0,-0.756983876228333,0.0370370373129845,37.060001373291,21.0,0.015625,20.2299995422363,-0.110702261328697,0.222222223877907,0.125486448407173,53.1568,0.0955731347203255,0.0,51.3382377624512,2.64125227928162,0.162481993436813,0.0,0.0,22.0907783508301,1146.26867675781,38.1815567016602,1.15470051765442,0.0,164.783798217773,0.0,77.8965454101562,1.46000003814697,13.0,0.0,3.39506172839506,-161.95622253418,5.154700756073,,1599.27185058594,4.97606754302979,1551.85754394531,0.666666686534882,0.0,58.8057632446289,1.5625,20.23,-23.6846790313721,0.0,2.87293410301208,404.503295898438,6.39188302287153e-09,0.489685505628586,1.65868926048279,752.326538085938,5.0,0.829344630241394,34.9729766845703,22.9287929534912,0.0,0.222222223877907,,0.450024008750916,7.0,,56.1422996520996,3.19320702552795,-249.960144042969
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,328.777252197266,322.278717041016,4.0,0.577301025390625,11.9886617660522,266.778015136719,29.6019649505615,14.7325773239136,7.59640550613403,0.0,1.1065,0.0,16.9197235107422,0.0,0.349509388208389,3.0,0.179766267538071,-0.0278999991714954,0.348448485136032,33.726375579834,1.0,0.0936020165681839,3.60474610328674,0.0,0.82778662443161,10.0,64.5737152099609,0.0,1.0,0.671686589717865,0.242552220821381,68.3990631103516,0.0370932929217815,-0.122617870569229,1.0,0.25725257396698,-0.03256731107831,0.78147441148758,-55.5006980895996,0.0492390729486942,0.0,0.55258584022522,-14.8693866729736,6.74183320999146,3.0,0.34552201628685,0.837418019771576,-0.00333867105655372,3.3705108165741,3.0,0.523718357086182,2.60667157173157,0.467384606599808,0.0,0.0,1.65918016433716,0.0,0.0,0.993149876594543,0.721124768257141,0.413965612649918,5.76000022888184,2.85128545761108,0.187882915139198,0.0,7.0,1.75441062450409,13.4760007858276,0.15982511639595,0.286287605762482,10.0137825012207,0.0,0.0,0.0222222227603197,4.0,98.0,8.00650119781494,0.0,130.582550048828,105.957908630371,0.172213345766068,3.62443065643311,5.85143089294434,1.88100004196167,0.0,0.605048954486847,0.0,-0.139738187193871,0.0,439.029998779297,8.0,0.0,32.6699981689453,-0.0374377481639385,0.0,0.162581995129585,41.774,0.0,0.0,11.4944448471069,1.40223288536072,0.349661082029343,1.0,0.444444444444444,10.1906356811523,390.847686767578,11.218207359314,0.696923434734344,3.0,27.1664905548096,1.31037068367004,9.21792888641357,1.89999997615814,24.0,0.0,5.76,-22.0435638427734,3.83817052841187,0.0,404.295654296875,2.17532134056091,308.289916992188,0.0,1.39247667789459,6.83064794540405,7.0,32.67,-5.90576839447021,1.0,1.07868528366089,332.602600097656,0.0604216195642948,0.614494502544403,0.581224262714386,239.66650390625,0.0,0.485702246427536,16.0059261322021,24.6571025848389,0.0,0.16666667163372,1.0,0.140030279755592,5.0,1.0,40.8586006164551,18.24289894104,260.378204345703
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,381.688507080078,1168.75805664062,8.0,0.415695488452911,11.9989995956421,581.908752441406,62.4633979797363,17.6003856658936,10.7771339416504,0.908560276031494,5.1946,0.0,48.3908004760742,0.0,1.13761103153229,2.0,1.59590184688568,0.567900002002716,0.177592813968658,113.704071044922,0.0,2.02821898460388,3.66730070114136,4.0,0.497886419296265,7.0,15.0639038085938,3.53277564048767,4.0,0.759059906005859,0.465274930000305,384.929138183594,0.0229584909975529,-0.204728439450264,4.0,0.273385167121887,0.0219641383737326,4.56718683242798,-586.849243164062,0.0942933037877083,0.0,6.19432258605957,-44.8630142211914,12.5916547775269,5.0,9.86476612091064,0.980350196361542,-0.0348346643149853,6.91943359375,1.0,0.588813781738281,4.86213111877441,0.399133861064911,0.0134987309575081,0.0,1.25631153583527,0.0,0.114049226045609,3.09367704391479,0.16666667163372,2.24543881416321,8.90909099578857,3.57098054885864,1.54535627365112,0.0,5.5,1.555304646492,0.0,0.897377729415894,0.396390616893768,13.2276563644409,2.0,0.25,0.401316970586777,8.0,309.0,7.98352289199829,1.0,292.609161376953,446.101501464844,0.502113580703735,4.11824798583984,13.4927654266357,4.84499979019165,0.0,2.02953433990479,0.0,-0.765504479408264,0.0555555559694767,1015.09997558594,37.0,0.020833333954215,71.5199966430664,-0.0585207156836987,0.124002821743488,0.0196498259902,81.883,0.0383675172924995,0.0,31.6839733123779,3.21459913253784,0.202660843729973,0.0,0.347826086956522,27.7901458740234,1345.15515136719,43.4582748413086,2.72697305679321,1.0,295.093475341797,4.84461307525635,45.1969032287598,1.78999996185303,39.0,0.288675129413605,8.90909090909091,-449.889007568359,10.2648763656616,0.0,1871.46203613281,6.90275955200195,2122.20458984375,0.851455628871918,8.86262512207031,52.2169647216797,5.5,94.88,-34.3927803039551,2.0,5.49538612365723,751.553771972656,0.15343114733696,0.441482186317444,4.86656904220581,2102.1337890625,3.0,3.78215932846069,19.0004138946533,41.7276878356934,0.0,2.03072142601013,1.0,0.243021056056023,13.0,0.0,42.1492004394531,25.5923118591309,-3.24061822891235
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,23.8046321868896,82.549919128418,0.0,0.399998277425766,11.9994735717773,8.57902050018311,27.1807460784912,2.52378058433533,8.48476219177246,0.0,1.9864,3.0,1.38456475734711,0.0,0.0,0.0,0.0,1.6172000169754,0.333333343267441,3.74923419952393,0.0,0.0,5.93843698501587,0.0,0.103925243020058,3.0,0.377383828163147,0.0,0.0,0.0374539159238338,0.146240457892418,205.250717163086,0.0110182128846645,-0.109680347144604,0.0,0.712559044361115,0.0365601144731045,0.0,-73.9708938598633,0.0,0.0,0.0,-24.6569652557373,3.97903060913086,0.0,0.0,0.998352408409119,0.0,1.96396100521088,0.0,0.841697573661804,2.22692251205444,0.38537535071373,0.0,0.0,1.1853734254837,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,22.854040145874,0.0,0.286561369895935,2.06958723068237,0.0,0.0,0.0,0.0,9.0,0.80983954668045,0.0,5.4525785446167,1.96507048606873,0.896074771881104,0.268908262252808,0.578085482120514,2.07399988174438,0.0,0.44995790719986,0.0,-0.322938948869705,0.0,4.03000020980835,0.0,0.0,0.0,-0.107646316289902,0.0,0.00164756597951055,21.347,0.0,0.0,27.1382598876953,0.809789657592773,0.0434786640107632,0.0,0.0,8.85521221160889,151.20263671875,26.1382598876953,0.577350258827209,0.0,47.0137748718262,0.0,0.0,1.24000000953674,5.0,0.0,1.33333333333333,-16.9434299468994,1.73205077648163,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.6478099822998,0.0,0.0,228.677963256836,0.217414334416389,0.39999982714653,0.0,0.0,3.0,0.0,34.9710578918457,8.96679306030273,0.0,0.0,0.0,0.391280770301819,0.0,0.0,21.364200592041,2.35320711135864,-181.446090698242
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,273.471496582031,307.451293945312,6.0,0.448565632104874,11.9985437393188,194.557998657227,24.255241394043,10.1549758911133,13.0387535095215,0.0,3.0988,1.0,26.8461303710938,0.0,1.55616307258606,2.0,1.85827910900116,3.16650009155273,0.370579421520233,54.7966728210449,1.0,1.70772552490234,6.17049980163574,0.0,0.632809162139893,12.0,1.5904313325882,0.333333343267441,3.0,0.450204491615295,0.125866040587425,158.683258056641,0.0234984718263149,-0.0807284787297249,0.0,0.136465519666672,0.0329166315495968,1.40652620792389,-112.893295288086,-0.0232883598655462,0.0,1.65096294879913,-14.100266456604,9.85902404785156,3.0,1.36094164848328,0.996319770812988,-0.0205881763249636,5.6350998878479,3.0,0.730686962604523,4.38782167434692,0.486400991678238,0.0,0.0,1.46568822860718,0.0,0.167705103754997,3.27570009231567,0.516459047794342,2.03264260292053,6.50887584686279,3.06562209129333,1.07721483707428,2.0,5.32544374465942,1.81712055206299,0.589381098747253,0.389019966125488,0.104249462485313,11.3629121780396,0.0,0.0,0.252089321613312,6.0,120.0,8.40300464630127,0.0,118.181999206543,84.0791625976562,0.367190808057785,0.411999017000198,4.38852119445801,2.74499988555908,0.0,1.01492536067963,0.0,-0.261233508586884,0.0,493.040008544922,13.0,0.0,60.6300010681152,-0.0326278172433376,0.0,0.00368023570626974,62.97,0.0,0.0,32.3282470703125,1.94498229026794,0.304633647203445,0.0,0.545454545454545,18.4596481323242,1062.30139160156,29.260311126709,0.810617208480835,1.0,68.5757217407227,0.94494080543518,30.0654010772705,1.89999997615814,26.0,0.0,6.50887573964497,-48.7873725891113,4.52505731582642,0.0,1200.66345214844,3.05285143852234,1105.21606445312,0.117851130664349,2.48111128807068,21.4668483734131,5.32544378698225,60.63,-6.09349679946899,0.0,1.92534029483795,430.564300537109,0.0893191248178482,0.530721604824066,0.897568464279175,844.357788085938,1.0,0.40824830532074,34.9693794250488,32.4951019287109,0.0,0.272165536880493,1.0,0.171169340610504,3.0,0.0,62.7835998535156,21.1248989105225,114.788230895996
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,144.506546020508,186.791839599609,0.0,0.290764033794403,11.9969720840454,110.115058898926,50.5709037780762,21.7618350982666,4.55926418304443,0.0,-0.5536,0.0,1.67820060253143,0.0,0.0,0.0,0.0,-0.745999991893768,0.458762109279633,4.95870399475098,0.0,0.0,3.51569890975952,0.0,0.589506804943085,4.0,102.472640991211,0.0,0.0,0.449208498001099,0.117822125554085,100.624732971191,0.088776245713234,-0.082187831401825,0.0,0.287248551845551,0.0266071762889624,0.0,-76.6767883300781,-0.00333040975965559,1.0,0.0,-28.8090667724609,2.04912781715393,3.0,0.0,0.581968307495117,0.0,0.774596691131592,3.0,0.0,0.264541238546371,0.250000029802322,0.0,0.0,1.23348963260651,0.0,0.0,0.0666666701436043,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,25.8818130493164,0.0,0.16349732875824,3.08296942710876,0.0,0.0,0.0,0.0,14.0,2.42435145378113,0.0,35.4230766296387,26.9926452636719,0.410493224859238,7.10436058044434,5.33450651168823,-0.633000016212463,0.0,0.16509784758091,0.0,-0.312798857688904,0.0,37.0299987792969,1.0,0.0,58.6100006103516,-0.117525056004524,0.0,0.41803166270256,15.3082,0.0,0.0,5.49444532394409,0.493520170450211,0.339776694774628,0.0,0.0,3.85826516151428,52.6293716430664,2.719651222229,0.0,3.0,24.6662693023682,0.0,1.55346596240997,1.24000000953674,8.0,0.0,3.0,-18.7958793640137,1.0,0.0,32.8359870910645,0.5,13.6284637451172,0.0,0.0,0.0,4.0,58.61,-7.06200361251831,0.0,0.0,142.658645629883,0.0535515658557415,0.692725479602814,0.0,0.0,0.0,0.0,15.9979419708252,7.42917203903198,0.0,0.0,0.0,0.16007949411869,4.0,1.0,15.1128997802734,3.7128279209137,43.8818244934082
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,232.097763061523,329.5498046875,3.0,0.517918586730957,11.8500003814697,208.222412109375,35.7056007385254,13.6069059371948,8.24794387817383,0.0,1.7497,0.0,13.5564279556274,1.0,0.243120849132538,1.0,0.226925730705261,1.13820004463196,0.346717715263367,26.4859886169434,1.0,0.218472510576248,3.8018946647644,1.0,0.631838977336884,5.0,71.6184921264648,0.333333343267441,1.0,0.566843211650848,0.275741517543793,135.239120483398,0.037042036652565,-0.174935668706894,1.0,0.288289874792099,0.0635732114315033,0.721687853336334,-121.327392578125,-0.0248928684741259,0.0,0.760310351848602,-22.0986976623535,6.41035461425781,2.0,0.953232765197754,0.805033206939697,-0.00212037307210267,3.46116042137146,2.0,0.201184466481209,2.26585531234741,0.290942549705505,0.0,0.0,1.38309264183044,0.5,0.0,1.28492319583893,0.0,0.759200513362885,4.79289960861206,1.16253924369812,0.492039620876312,1.0,3.78698229789734,1.0,5.19379091262817,0.172968089580536,0.258673906326294,7.70132541656494,5.0,0.0,0.0736740306019783,3.0,120.0,5.35012722015381,1.0,85.2580642700195,76.4877700805664,0.368161022663116,1.89486253261566,4.99831819534302,1.33299994468689,0.0,0.539347290992737,0.0,-0.330289155244827,0.102062076330185,331.019989013672,10.0,0.0320750139653683,26.2999992370605,-0.0601592101156712,0.0721687823534012,0.194966807961464,41.912,0.0226804614067078,0.0,12.5489377975464,1.81185114383698,0.271026581525803,0.0,0.272727272727273,11.9962759017944,497.648498535156,14.7707452774048,0.61237245798111,2.0,49.6783142089844,7.73231601715088,10.9962759017944,2.23000001907349,21.0,0.0,4.79289940828402,-44.5680236816406,4.47523307800293,0.0,576.957153320312,2.87701010704041,452.118377685547,0.0,4.81370401382446,7.99627590179443,3.78698224852071,26.3,-8.11766624450684,0.0,2.04485034942627,295.718383789062,0.0700330436229706,0.574231445789337,1.65869188308716,288.307525634766,0.0,0.739859580993652,15.9959192276001,24.111930847168,0.0,0.421097666025162,0.0,0.235264837741852,6.0,0.0,46.1640014648438,13.8060703277588,96.858642578125
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,278.453002929688,669.557861328125,5.0,0.430875450372696,11.9985513687134,378.297393798828,59.8784446716309,20.7959499359131,8.72513389587402,0.0,2.2128,2.0,22.5686626434326,1.0,0.898287653923035,0.0,1.40006458759308,0.0841000005602837,0.222920119762421,45.907299041748,0.0,1.67760372161865,4.2667441368103,0.0,0.56499582529068,7.0,75.7793731689453,0.0,7.0,0.767585337162018,0.475796908140182,214.387832641602,0.0421960763633251,-0.399710416793823,1.0,0.242071062326431,0.346750259399414,2.18041300773621,-291.260498046875,-0.089303694665432,0.0,3.36681795120239,-39.0824966430664,9.65240097045898,4.0,4.10933446884155,0.846239686012268,-0.291282176971436,6.06197643280029,4.0,0.378565520048141,4.24890756607056,0.379548519849777,0.0250125098973513,0.0,1.38494098186493,0.5,0.0862803980708122,2.8706750869751,0.0,2.23238754272461,5.77777767181396,0.0,1.5621166229248,0.0,3.27272725105286,0.0,2.69811749458313,0.717804193496704,0.32890847325325,9.61588382720947,0.0,0.0,0.31220617890358,5.0,149.0,6.44413709640503,0.0,137.233016967773,186.440414428711,0.435004204511642,5.09407997131348,10.2490930557251,0.834999978542328,0.0,0.964987099170685,0.0,-0.590982854366302,0.0883883461356163,659.070007324219,19.0,0.0484365150332451,51.3800010681152,-0.0793004408478737,0.139419376850128,0.153760328888893,56.6374,0.0414355918765068,0.0,37.3448333740234,2.20675897598267,0.25261664390564,0.5,0.357142857142857,27.6194343566895,702.064270019531,32.3978004455566,0.946923434734344,4.0,105.659080505371,6.77558326721191,31.7766342163086,1.46000003814697,29.0,0.144337564706802,5.77777777777778,-143.545074462891,5.48896408081055,1.0,867.816711425781,4.25565433502197,894.075805664062,0.27629292011261,0.0,36.2866058349609,3.27272727272727,51.38,-19.2614498138428,1.0,3.30588698387146,417.061492919922,0.100353457033634,0.574516952037811,2.48761653900146,759.905883789062,2.0,1.12009978294373,34.970157623291,34.115894317627,1.0,0.492799282073975,1.0,0.229491040110588,5.0,0.0,55.7243003845215,30.232105255127,64.0651702880859
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,266.061889648438,484.859252929688,4.0,0.496588736772537,11.9963550567627,353.163787841797,48.8357048034668,19.4085884094238,7.38347673416138,0.0,-1.0504,0.0,16.1467876434326,0.0,0.227266326546669,2.0,0.248860046267509,-0.034000001847744,0.261501520872116,33.9415245056152,2.0,0.179323434829712,3.73891568183899,0.0,0.728384137153625,11.0,140.109527587891,0.333333343267441,2.0,0.966838598251343,0.359595775604248,99.214988708496,0.05313391238451,-0.144698187708855,1.0,0.195351764559746,-0.0191472489386797,0.89516818523407,-131.695465087891,0.0491924658417702,2.0,1.13807117938995,-29.427116394043,6.61131620407104,4.0,1.10848152637482,0.616429209709167,-0.226598292589188,3.17647862434387,5.0,0.335260391235352,2.25717997550964,0.447867721319199,0.0,0.0,1.5832747220993,0.0,0.0,0.877904295921326,0.5,0.499600201845169,5.625,0.894427180290222,0.220643550157547,2.0,7.90123462677002,0.942809045314789,7.29832124710083,0.0713865458965302,0.279163718223572,7.46659088134766,0.0,0.0,0.0427730940282345,4.0,109.0,4.22080707550049,0.0,97.1862487792969,129.002563476562,0.271615862846375,0.767943680286407,7.08950853347778,-0.247999995946884,0.0,1.19066715240479,0.0,-0.360536009073257,0.0,374.049987792969,9.0,0.0,73.129997253418,-0.0805611237883568,0.0,0.38357076048851,38.6783,0.0,0.0,14.0433835983276,2.05511665344238,0.173969298601151,1.0,0.4,11.8548192977905,398.048126220703,14.9889516830444,1.10517168045044,5.0,36.2409400939941,1.0,10.8821125030518,1.57000005245209,23.0,0.0,5.625,-48.1053047180176,4.7059178352356,0.0,438.204193115234,2.11058974266052,345.830230712891,0.0,2.82842707633972,10.9928302764893,7.90123456790123,75.96,-10.749044418335,2.0,1.54044008255005,225.167343139648,0.159465968608856,0.638818264007568,0.872779250144958,306.242279052734,0.0,0.272165536880493,15.9987049102783,23.167516708374,0.0,0.272165536880493,1.0,0.275241643190384,4.0,1.0,39.0854988098145,16.0564842224121,166.846878051758
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,111.001762390137,589.671020507812,1.0,0.240598678588867,11.9988374710083,99.3533630371094,60.4846420288086,8.16021347045898,16.5983848571777,0.0,10.2161,0.0,30.0323581695557,0.0,9.42050743103027,0.0,15.6546773910522,6.4899001121521,0.110931016504765,64.2863082885742,0.0,24.5328044891357,8.95215797424316,11.0,0.168489471077919,0.0,0.0,21.7772998809814,0.0,0.15080837905407,0.157341122627258,547.803588867188,0.0123863806948066,-0.0117328427731991,0.0,0.107774540781975,-0.0509879812598228,5.91898965835571,-490.317687988281,-0.0173803828656673,0.0,9.18735599517822,-52.3244285583496,23.7530002593994,0.0,14.4307022094727,1.0,-0.00905924383550882,12.1651744842529,0.0,2.41041254997253,11.0477504730225,0.244945913553238,0.0,0.0,0.975760757923126,0.0,1.75433719158173,12.5988855361938,0.0,7.89288759231567,6.24567461013794,0.0,5.20942163467407,0.0,2.8125,0.0,6.4122486114502,3.16333961486816,0.129849001765251,11.460244178772,1.0,0.0,1.61117732524872,1.0,297.0,8.09993362426758,2.0,73.1285552978516,65.4545288085938,0.831510543823242,0.508404612541199,5.37599229812622,8.16300010681152,0.0,1.58602011203766,0.0,-0.744252741336823,0.0823979601264,109.089996337891,42.0,0.0336671955883503,0.0,-0.0794232040643692,0.414201349020004,0.0,121.178,0.312004715204239,0.0,410.322814941406,1.77429103851318,0.280089050531387,0.0,0.0454545454545455,72.8740768432617,4189.7197265625,135.748153686523,2.04077744483948,0.0,360.895904541016,0.0,425.907409667969,1.78999996185303,22.0,0.0,6.24567474048443,-323.023895263672,9.3587875366211,0.0,6209.20849609375,8.71073913574219,6969.6337890625,0.999692857265472,3.91398096084595,452.860137939453,2.8125,0.0,-34.4716148376465,0.0,6.39242315292358,658.805358886719,0.138393223285675,0.490216135978699,4.7121639251709,5796.02587890625,9.0,3.05596089363098,78.9263610839844,49.2367935180664,0.0,1.65764534473419,0.0,0.154821395874023,12.0,0.0,127.279197692871,12.7032070159912,-436.801818847656
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,170.117279052734,331.480804443359,5.0,0.5018510222435,11.9985990524292,169.85124206543,40.6528663635254,12.6617221832275,6.25295686721802,0.0,1.4122,2.0,8.01807022094727,2.0,0.0,0.0,0.0,0.79339998960495,0.357280254364014,16.7162818908691,0.0,0.0,4.7848072052002,0.0,0.512401401996613,8.0,22.982442855835,0.0,4.0,0.511600136756897,0.463006407022476,161.882720947266,0.0381377153098583,-0.335939317941666,0.0,0.147497594356537,0.0628999620676041,0.0,-161.62956237793,0.162590682506561,0.0,0.0,-27.9911441802979,5.91271066665649,2.0,0.0,0.930775761604309,-0.225994199514389,3.25826787948608,2.0,0.0,1.4711502790451,0.409315228462219,0.0,0.0,1.467817902565,0.0,0.0,0.83491849899292,0.0,0.445177972316742,7.0,0.0,0.175297290086746,0.0,7.19999980926514,0.0,2.18761134147644,0.0944911167025566,0.184379518032074,5.83551454544067,0.0,0.0,0.0535714291036129,5.0,74.0,4.01680994033813,0.0,56.4789352416992,56.3906135559082,0.487598568201065,0.691151440143585,4.20369148254395,0.643999993801117,0.0,0.571354269981384,0.0,-0.486836045980453,0.0,169.039993286133,5.0,0.0,18.4599990844727,-0.0843106731772423,0.0,0.0692242309451103,33.344,0.0,0.0,24.9744453430176,1.24735045433044,0.26625394821167,0.0,0.714285714285714,12.2318429946899,246.446624755859,12.5281553268433,0.0,2.0,53.7450637817383,2.52506470680237,9.6779441833496,1.46000003814697,16.0,0.0,7.0,-53.661018371582,2.41421365737915,0.0,208.866516113281,1.45710682868958,172.696441650391,0.0,0.0,8.56765842437744,7.2,18.46,-9.29305934906006,0.0,0.853553414344788,309.017547607422,0.0979098305106163,0.556651711463928,0.478553384542465,133.565765380859,2.0,0.25,34.9701538085938,18.3383445739746,0.0,0.125,0.0,0.213751569390297,0.0,0.0,33.3348007202148,13.4176559448242,8.23454761505127
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,304.597015380859,858.888671875,7.0,0.490360915660858,11.9989995956421,519.943237304688,59.2027053833008,19.1581344604492,9.8278579711914,0.25,0.9507,0.0,35.7305946350098,0.0,0.85537314414978,1.0,1.1070761680603,-1.2257000207901,0.231047660112381,72.8078079223633,0.0,1.09820675849915,3.88158941268921,3.0,0.605367422103882,7.0,88.8927688598633,1.65096366405487,4.0,1.03335452079773,0.379887402057648,198.563522338867,0.0380755886435509,-0.128604546189308,2.0,0.122897759079933,-0.167151227593422,2.39111232757568,-338.945434570312,0.116942562162876,2.0,3.65876579284668,-40.0445709228516,10.165828704834,6.0,4.87816905975342,0.82333117723465,0.0397315360605717,5.56530714035034,4.0,0.360325306653976,3.6428234577179,0.473474085330963,0.0,0.0,1.5466194152832,0.0,0.0666599869728088,2.55233263969421,0.0,1.69061100482941,8.22684288024902,1.27478933334351,1.00296807289124,0.0,4.56599283218384,0.965489387512207,5.51401901245117,0.506050169467926,0.178883716464043,12.8964700698853,3.0,0.0,0.284815698862076,7.0,244.0,9.35247898101807,0.0,153.261199951172,261.614929199219,0.394632548093796,1.43006265163422,9.63961696624756,1.08200001716614,0.0,1.02736270427704,0.0,-0.673632800579071,0.0680413842201233,919.070007324219,26.0,0.0240562614053488,89.870002746582,-0.0795860663056374,0.126679942011833,0.176668807864189,71.1953,0.0335447043180466,0.0,22.1778411865234,2.51662850379944,0.293897598981857,0.516397774219513,0.388888888888889,20.7682266235352,1076.61901855469,26.4323196411133,0.969416081905365,4.0,99.9093322753906,7.36638021469116,29.7924003601074,1.89999997615814,35.0,0.0,8.22684310018904,-170.543960571289,6.98676156997681,1.0,1407.56750488281,5.45494270324707,1487.86584472656,0.287457466125488,8.0069055557251,30.7883968353271,4.56599286563615,101.55,-20.1488475799561,0.0,4.41096067428589,414.267761230469,0.0796623229980469,0.582784414291382,3.36733889579773,1270.50952148438,0.0,2.06219673156738,16.0170001983643,37.2034797668457,0.0,1.32175493240356,1.0,0.195140868425369,11.0,0.0,38.7584991455078,22.4805183410645,106.033477783203
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,134.131149291992,197.556304931641,1.0,0.466374546289444,11.9985628128052,75.7859039306641,31.7325744628906,9.11025524139404,8.75554656982422,0.0,2.7714,1.0,7.20182275772095,0.0,0.502757966518402,0.0,0.537419259548187,0.697700023651123,0.226421847939491,13.0183229446411,0.0,0.427615135908127,3.73509383201599,2.0,0.383616745471954,3.0,0.0,1.0,0.0,0.216748625040054,0.0910036116838455,215.517700195312,0.0260554421693087,0.00467242067679763,2.0,0.267208397388458,-0.0326237194240093,1.49826681613922,-121.770401000977,-0.0436793453991413,0.0,2.17455840110779,-22.6223182678223,5.70700454711914,2.0,2.13370633125305,1.0,0.0265223737806082,2.98305225372314,0.0,0.265480935573578,2.1157214641571,0.160225257277489,0.0,0.0,1.15104734897614,0.0,0.0530159994959831,1.36876165866852,0.0,0.80453473329544,3.40828394889832,0.0,0.396142452955246,0.0,1.99111115932465,0.0,15.1521759033203,0.125693514943123,0.183547109365463,5.48635149002075,4.0,0.0,0.0343719236552715,1.0,76.0,3.39166021347046,0.0,46.8987998962402,26.4984550476074,0.616383254528046,1.66386210918427,3.18539047241211,2.77900004386902,0.0,0.0475498959422112,0.0,-0.348264843225479,0.0833333358168602,106.040000915527,12.0,0.0277777779847383,34.1399993896484,-0.064700111746788,0.131445854902267,0.0,40.274,0.043919637799263,0.0,19.6216793060303,2.04714131355286,0.213649690151215,0.0,0.1,13.2248544692993,494.746337890625,18.6744976043701,0.705118358135223,0.0,75.3555145263672,3.96540641784668,20.0064849853516,1.67999994754791,14.0,0.0,3.40828402366864,-42.5768814086914,4.16961240768433,0.0,612.896240234375,3.03412985801697,500.190124511719,0.232307806611061,4.29827976226807,17.3102626800537,1.99111111111111,45.82,-7.90986776351929,0.0,2.33534574508667,349.648834228516,0.00866694282740355,0.524447560310364,1.34171581268311,235.378311157227,1.0,0.565641164779663,34.9693794250488,18.1111717224121,0.0,0.240562617778778,0.0,0.373133480548859,9.0,0.0,8.50139999389648,6.048828125,-81.3865509033203
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,220.745193481445,272.043273925781,1.0,0.477334499359131,11.8500003814697,168.667358398438,41.9301109313965,20.8019714355469,7.87838125228882,0.0,0.9722,0.0,7.71561574935913,0.0,0.144337564706802,0.0,0.138888895511627,-0.0593000017106533,0.34882789850235,14.3725261688232,0.0,0.096225045621395,4.91909027099609,1.0,0.620001912117004,2.0,69.5666427612305,0.0,0.0,0.473732143640518,0.0130144907161593,135.294326782227,0.0584260188043118,-0.00283014448359609,0.0,0.192207485437393,-0.0030921611469239,0.492799282073975,-103.375923156738,-0.000550071068573743,0.0,0.594861328601837,-21.1281394958496,4.46410179138184,2.0,0.492799282073975,0.804609775543213,-3.40748665621504e-05,2.44935870170593,2.0,0.0833333358168602,1.51036298274994,0.265989869832993,0.0,0.0,1.27910578250885,0.0,0.0,0.940455734729767,0.0,0.534377872943878,3.11111116409302,0.0,0.303561210632324,0.0,1.79999995231628,0.0,15.1744470596313,0.0641500279307365,0.0986933708190918,5.94294738769531,5.0,0.0,0.0185185186564922,1.0,60.0,4.1063346862793,0.0,78.5940093994141,60.05224609375,0.379998058080673,4.12446260452271,7.40632390975952,0.105999998748302,0.0,0.100126720964909,0.0,-0.290349572896957,0.102062076330185,200.020004272461,7.0,0.0320750139653683,38.0499992370605,-0.059342123568058,0.0721687823534012,0.195390224456787,34.2521,0.0160375069826841,0.0,8.7199764251709,1.73648619651794,0.268219441175461,0.0,0.125,8.52617359161377,374.542022705078,9.49855613708496,0.20412415266037,2.0,48.1701240539551,6.08364343643188,7.66474103927612,1.89999997615814,16.0,0.0,3.11111111111111,-36.8059120178223,2.91228413581848,1.0,420.941925048828,2.30209517478943,301.018035888672,0.0,3.04182171821594,3.4985556602478,1.8,38.05,-7.52245283126831,0.0,1.59538793563843,286.472869873047,0.0168479885905981,0.535781443119049,1.10517168045044,107.514770507812,0.0,0.348461717367172,14.0040798187256,18.0943431854248,0.0,0.144337564706802,0.0,0.292192727327347,8.0,0.0,38.8675994873047,7.42565584182739,85.4508590698242
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,353.873199462891,254.463134765625,7.0,0.315958470106125,11.9989995956421,215.935516357422,16.9232406616211,9.86826610565186,7.83963680267334,0.0,2.57,,21.6936054229736,0.0,0.182246178388596,2.0,0.207735031843185,-1.13999998569489,0.266992032527924,43.436840057373,0.0,0.211535513401031,3.38467359542847,0.0,0.848592519760132,11.0,0.0,0.0,6.0,0.517816185951233,0.0583857148885727,63.1387214660645,0.0236642304807901,-0.0322742648422718,1.0,0.0736788734793663,0.0289574041962624,0.492799282073975,-38.5276222229004,-0.0211941730231047,0.0,0.594861328601837,-7.0549750328064,7.54531621932983,3.0,0.55258584022522,1.0,-0.00434306636452675,4.42924308776855,3.0,0.100000001490116,2.74241948127747,0.403001934289932,0.0,0.0,1.24864912033081,0.0,0.0,1.65503239631653,0.125,0.874708950519562,8.10000038146973,3.65134453773499,0.580877065658569,0.0,6.40000009536743,0.0,0.047181386500597,0.271750599145889,0.173747673630714,10.8019256591797,0.0,0.0,0.111803397536278,7.0,116.0,8.3648796081543,0.0,147.5693359375,90.0476837158203,0.151407480239868,1.08064198493958,4.11518430709839,2.42499995231628,0.0,0.798055052757263,0.0,-0.0923897475004196,0.0,674.030029296875,10.0,0.0,32.6699981689453,-0.016917921602726,0.0,0.0,47.184,0.0,0.0,12.4944448471069,1.638991355896,0.330790847539902,1.0,0.7,11.2458248138428,442.697601318359,11.218207359314,0.20412415266037,1.0,26.3295993804932,6.12046384811401,11.3289251327515,2.00999999046326,29.0,0.0,8.1,-16.0664768218994,3.55873084068298,0.0,445.069641113281,2.509202003479,412.456115722656,0.0,0.0,10.3289251327515,6.4,32.67,-2.94200849533081,4.0,1.53818440437317,417.011901855469,0.0738808140158653,0.529688715934753,1.07014954090118,345.194702148438,0.0,0.564968049526215,16.0168170928955,29.0842742919922,0.0,0.144337564706802,1.0,0.1517314016819,3.0,1.0,41.5252990722656,21.295726776123,290.734466552734
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,308.278381347656,604.18408203125,3.0,0.405853420495987,11.8500003814697,404.282104492188,56.6764221191406,27.0500984191895,8.52972888946533,0.0,1.4822,0.0,22.9058990478516,0.0,0.372280240058899,1.0,0.330740511417389,-0.179800003767014,0.298197209835052,44.2281455993652,1.0,0.331461280584335,4.33920240402222,2.0,0.669137299060822,5.0,119.430130004883,0.793700516223907,1.0,0.877519369125366,0.203630536794662,152.43180847168,0.0587139166891575,-0.0840930491685867,0.0,0.167110800743103,-0.0318643823266029,1.21448707580566,-199.901977539062,0.0246256161481142,2.0,1.28025674819946,-29.6263236999512,7.3581485748291,4.0,1.51184463500977,0.740769505500793,0.00821152422577143,3.91196870803833,4.0,0.301184475421906,2.62585759162903,0.253339767456055,0.0,0.0,1.22082185745239,0.0,0.0,1.48331451416016,0.0,0.830141961574554,5.671875,0.846259415149689,0.562403619289398,1.0,4.15224933624268,0.987950623035431,9.29059600830078,0.244280084967613,0.151179894804955,12.2582836151123,4.0,0.0,0.0926776006817818,3.0,173.0,10.073787689209,1.0,142.026977539062,186.256881713867,0.330862700939178,2.47687840461731,12.4622554779053,0.805999994277954,0.0,0.550724267959595,0.0,-0.433899611234665,0.0833333358168602,469.040008544922,14.0,0.0277777779847383,64.8499984741211,-0.0643057748675346,0.117851130664349,0.259230494499207,51.7253,0.0335307456552982,1.0,15.2689142227173,1.63377094268799,0.366345763206482,0.0,0.230769230769231,14.3565425872803,665.317321777344,18.0485763549805,0.81649661064148,4.0,70.2268829345703,4.88359355926514,16.0485763549805,2.00999999046326,25.0,0.0,5.671875,-92.0968704223633,5.26619672775269,1.0,806.4755859375,3.69594192504883,689.923950195312,0.0,6.69682168960571,11.4948320388794,4.1522491349481,64.85,-13.64914894104,0.0,2.49744319915771,341.280059814453,0.0449267029762268,0.561628699302673,2.04044008255005,464.832824707031,0.0,1.23429620265961,15.9959211349487,27.6455154418945,0.0,0.647568464279175,0.0,0.13327893614769,10.0,1.0,53.5410003662109,13.7784843444824,155.846557617188
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,72.5834884643555,183.677627563477,0.0,0.666666686534882,11.9978256225586,48.4740791320801,58.0379257202148,24.23703956604,3.66421484947205,0.0,1.991,0.0,1.20474028587341,0.0,0.0539949238300323,0.0,0.0,1.28159999847412,0.25,3.52487874031067,2.0,0.0,2.65272426605225,0.0,0.263908445835114,6.0,72.5834884643555,1.0,0.0,0.176248341798782,0.3345066010952,202.449340820312,0.0881241708993912,-0.111502200365067,0.0,0.5,-0.1672533005476,1.33333337306976,-135.203536987305,0.111502200365067,0.0,0.0,-33.8008842468262,2.5118579864502,0.0,0.0,0.736091554164886,0.0,1.0059289932251,0.0,0.0714285746216774,0.520821630954742,0.491610735654831,0.0,0.0,1.96109211444855,0.0,0.00510204071179032,0.142857149243355,0.0,0.0,2.22222232818604,0.0,0.0,2.0,3.0,0.0,11.8067922592163,0.0,0.357081592082977,2.32013845443726,0.0,0.0,0.0,0.0,24.0,1.53559601306915,0.0,19.9628410339355,13.3319625854492,0.736091554164886,18.1458721160889,6.66598129272461,1.182000041008,0.0,1.21216148230019e-10,0.0,-0.491590589284897,0.0,5.03999996185303,4.0,0.0,0.0,-0.122897647321224,0.0,0.263908445835114,11.458,0.0,0.0,12.0081768035889,0.784542441368103,0.246391490101814,0.0,0.0,7.32714033126831,52.2674255371094,11.3312282562256,0.666666686534882,0.0,55.6802139282227,0.0,10.0081768035889,1.24000000953674,6.0,0.0,2.22222222222222,-37.1854133605957,2.48803377151489,0.0,53.1347694396973,1.33333337306976,28.408899307251,0.333333343267441,0.0,0.0,3.0,0.0,-9.29635334014893,0.0,0.0,202.449340820312,5.22452220375058e-11,0.802814722061157,0.0,0.0,4.0,0.0,19.0020332336426,5.7480001449585,0.0,0.0,0.0,0.338144659996033,2.0,0.0,12.4054002761841,4.81199979782104,-129.865844726562
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,243.857849121094,298.429931640625,1.0,0.420351535081863,11.8500003814697,201.550659179688,41.517406463623,21.0328464508057,7.40144920349121,0.0,1.4008,,8.84317779541016,,0.232675105333328,1.0,0.208409935235977,0.341699987649918,0.436047166585922,16.5237197875977,0.0,0.169471442699432,4.66280746459961,2.0,0.675370156764984,2.0,92.8651351928711,0.333333343267441,0.0,0.558199405670166,0.205934926867485,117.215034484863,0.0582509748637676,-0.100861392915249,,0.263501137495041,0.0023791769053787,0.901047587394714,-96.8792572021484,-0.00613918621093035,,0.937443673610687,-20.4845600128174,5.16486310958862,2.0,1.06903564929962,0.742807805538177,-0.0500536113977432,2.65734648704529,2.0,0.142576977610588,1.69802534580231,0.117647133767605,0.0,0.0,1.06293249130249,0.200000002980232,0.0,1.0724231004715,0.0,0.58222097158432,3.23966932296753,1.15470051765442,0.347453951835632,0.0,2.0,0.63245552778244,14.8520812988281,0.117238402366638,0.120789863169193,6.90638494491577,4.0,0.0,0.0226804614067078,1.0,77.0,5.25008344650269,0.0,88.0504531860352,72.7744750976562,0.324629843235016,10.7373580932617,7.59439039230347,0.975000023841858,0.0,0.0944084525108337,0.0,-0.268309414386749,0.0833333358168602,217.020004272461,9.0,0.0277777779847383,29.4599990844727,-0.0567324794828892,0.142258897423744,0.257192224264145,34.6588,0.0237628296017647,0.0,10.5489377975464,1.56189322471619,0.320133656263351,0.0,0.111111111111111,9.99627590179443,391.148651123047,12.3283681869507,0.492799282073975,0.0,42.323169708252,3.30192732810974,10.3283681869507,2.00999999046326,17.0,0.0,3.2396694214876,-34.9804725646973,3.53414583206177,,466.898284912109,2.7127788066864,352.550903320312,0.0,5.65685415267944,4.66418409347534,2.0,29.46,-7.39641904830933,0.0,1.73736357688904,268.207733154297,0.0136697348207235,0.524933755397797,1.37377345561981,137.953765869141,0.0,0.686886727809906,15.9959182739258,19.2583446502686,0.0,0.117851130664349,,0.226152062416077,8.0,,39.2047996520996,10.6616563796997,126.642822265625
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,195.381896972656,613.917724609375,2.0,0.471973955631256,11.9985370635986,232.494064331055,60.0724639892578,19.0026779174805,13.2208757400513,0.0,3.1964,3.0,19.7388896942139,0.0,1.9916273355484,0.0,2.9832911491394,3.94350004196167,0.229636758565903,35.9844856262207,2.0,3.666170835495,5.88453102111816,2.0,0.378705561161041,5.0,108.567535400391,4.24264049530029,0.0,0.450639486312866,0.436678647994995,320.538421630859,0.036832582205534,-0.261816471815109,2.0,0.277622014284134,0.110318750143051,3.06982517242432,-381.423645019531,0.0260087978094816,0.0,5.29395484924316,-41.0697860717773,10.6995363235474,4.0,8.15641498565674,0.789565324783325,-0.228164657950401,6.04374742507935,4.0,3.46349477767944,7.10094261169434,0.273478776216507,0.892755091190338,0.0,1.24391198158264,0.0,0.103087343275547,3.29388976097107,0.0,2.54415130615234,4.34911251068115,0.0,1.84061539173126,2.0,2.48828125,0.0,7.66463851928711,0.98825889825821,0.356705754995346,10.5199384689331,4.0,0.0,0.641666293144226,2.0,183.0,8.19712448120117,2.0,100.801490783691,119.94841003418,0.621294438838959,3.44868111610413,9.8038673400879,2.41400003433228,0.0641500279307365,0.354951500892639,0.0279508493840694,-0.739307284355164,0.347716152667999,201.070007324219,24.0,0.117107070982456,62.6800003051758,-0.0796049013733864,0.615596115589142,0.210434690117836,62.6032,0.171335071325302,0.0,47.1749382019043,1.96786236763,0.334399193525314,0.0,0.117647058823529,27.6350154876709,1611.15539550781,75.3890151977539,2.35380864143372,3.0,165.372283935547,3.96540641784668,42.1041107177734,1.67999994754791,20.0,0.353553384542465,4.3491124260355,-196.784210205078,7.7590389251709,0.0,2272.47412109375,5.42431783676147,1974.83276367188,0.36982524394989,6.87156677246094,39.1493873596191,2.48828125,62.68,-21.1887378692627,0.0,4.68657207489014,407.352783203125,0.03374083340168,0.498459249734879,3.92355966567993,1635.98510742188,3.0,2.06961703300476,34.9710578918457,30.6511726379395,1.0,1.42892241477966,1.0,0.187060251832008,11.0,0.0,69.4048004150391,11.8088283538818,-125.156517028809
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,393.061859130859,1516.68615722656,1.0,0.457445919513702,11.9884386062622,1001.08197021484,80.3346786499023,25.5991401672363,10.6020040512085,0.0,0.2374,0.0,43.3531761169434,2.0,2.33882617950439,1.0,3.05313563346863,0.235100001096725,0.153866082429886,98.8261413574219,3.0,3.0152735710144,4.92150735855103,0.0,0.660045564174652,2.0,218.409820556641,7.17539262771606,6.0,1.68105781078339,0.852550268173218,202.445297241211,0.042987123131752,-0.433201193809509,2.0,0.11800279468298,-0.023308115079999,6.14030265808105,-515.604187011719,0.0416607372462749,2.0,9.12922191619873,-54.735538482666,14.2337827682495,6.0,10.1778497695923,0.633237302303314,0.0394603759050369,8.3823356628418,6.0,1.03051054477692,6.64001226425171,0.438610851764679,0.0395284704864025,0.0,1.38794243335724,1.90000247955322,0.255121737718582,5.20849990844727,0.200000002980232,3.59655332565308,7.93499994277954,3.2093026638031,2.1889111995697,5.0,3.70408153533936,3.49456715583801,6.18728733062744,1.39405238628387,0.360632508993149,12.1913051605225,0.0,0.63245552778244,0.880340337753296,1.0,396.0,6.65240430831909,3.0,234.071166992188,596.151489257812,0.339954435825348,0.222661718726158,15.2444715499878,0.137999996542931,0.19245009124279,1.69070661067963,0.127240225672722,-0.86582362651825,0.383276641368866,1900.06994628906,46.0,0.225366085767746,96.3000030517578,-0.0919141545891762,0.594116032123566,0.366762697696686,87.1925,0.301487296819687,0.0,30.0068016052246,3.84819459915161,0.159250929951668,0.0,0.037037037037037,30.1552925109863,2116.36743164062,45.8666915893555,2.11449432373047,7.0,120.557624816895,6.79064464569092,55.0207138061523,2.67000007629395,48.0,0.117851130664349,7.935,-307.045989990234,10.8681240081787,0.0,3054.9130859375,10.0932712554932,3172.7265625,0.97556185722351,17.0301761627197,53.9104270935059,3.70408163265306,97.5,-32.5954055786133,4.0,7.70803689956665,377.097351074219,0.138681337237358,0.491885632276535,5.21671295166016,3077.3896484375,0.0,3.9629693031311,16.0066509246826,52.9282379150391,3.0,2.98981118202209,1.0,0.315650761127472,5.0,0.0,88.9273986816406,32.8717613220215,190.616577148438
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,186.493774414062,265.696807861328,2.0,0.425576239824295,11.9965486526489,174.05241394043,41.8200416564941,14.9176301956177,5.3898344039917,0.0,0.5157,0.0,4.3971700668335,1.0,0.0322748608887196,1.0,0.0322748608887196,0.821900010108948,0.349160969257355,9.81928253173828,0.0,0.0,3.96614265441895,0.0,0.655079066753387,6.0,117.695960998535,0.0,1.0,0.611377477645874,0.251423269510269,98.195182800293,0.0523997507989407,-0.215733915567398,0.0,0.295053899288177,0.121631443500519,0.288675129413605,-91.6443939208984,-0.0234279092401266,1.0,0.288675129413605,-26.9024124145508,3.56256866455078,3.0,0.0,0.586580514907837,-0.00818125810474157,1.67351281642914,3.0,0.0456435456871986,0.738165259361267,0.378167748451233,0.0,0.0,1.36670053005219,0.5,0.0,0.281056076288223,0.0,0.136718511581421,3.20000004768372,1.0,0.0,1.0,5.33333349227905,0.333333343267441,13.6725988388062,0.0,0.294877767562866,4.08513641357422,0.0,0.0,0.0,2.0,31.0,2.58335471153259,0.0,53.0927200317383,49.5508003234863,0.344920933246613,2.04139041900635,4.24688482284546,0.9200000166893,0.0,0.535711526870728,0.0,-0.321910589933395,0.0,114.029998779297,3.0,0.0,53.310001373291,-0.0944975614547729,0.0,0.413419485092163,21.9815,0.0,0.0,7.90892601013184,0.966070234775543,0.224284291267395,0.0,0.4,6.16246128082275,124.140464782715,7.21349287033081,0.40824830532074,3.0,27.9550838470459,0.0,3.49827718734741,1.46000003814697,13.0,0.0,3.2,-26.090145111084,2.18252205848694,0.0,112.48445892334,0.866025388240814,67.5381774902344,0.0,0.5,2.49827718734741,5.33333333333333,53.31,-7.65882015228271,0.0,0.577350258827209,166.99299621582,0.131136745214462,0.562956511974335,0.0,37.2463722229004,0.0,0.0,15.9982585906982,12.6515512466431,0.0,0.0,0.0,0.236484199762344,4.0,0.0,19.8181991577148,9.56844902038574,88.2985916137695
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,166.416412353516,95.7331008911133,0.0,0.359919965267181,11.9530916213989,57.4423027038574,30.9008617401123,10.4926881790161,5.33800506591797,0.0,0.69598,0.0,1.42280197143555,0.0,0.0,0.0,0.0,0.635500013828278,0.745722830295563,4.1366868019104,1.0,0.0,3.51580190658569,0.0,0.600025534629822,4.0,62.9103927612305,0.0,0.0,0.207112058997154,0.097551591694355,110.932479858398,0.0378320887684822,-0.0246754568070173,0.0,0.416630834341049,-0.0208298843353987,0.0,-38.2907981872559,-0.00327045749872923,0.0,0.0,-20.4081745147705,2.23167061805725,1.0,0.0,0.773172378540039,0.0,0.920530200004578,1.0,0.0,0.333223581314087,0.595741152763367,0.0,0.0,1.43527662754059,0.0,0.0,0.0912870913743973,0.0,0.0,3.0,1.41421353816986,0.0,0.0,4.0,0.0,46.9137153625488,0.0,0.312460422515869,2.71388459205627,0.0,0.0,0.0,0.0,14.0,2.00385069847107,0.0,46.1554069519043,15.9315586090088,0.399974495172501,9.56480884552002,2.91013550758362,0.319999992847443,0.0,1.60571056451175e-09,0.0,-0.138060033321381,0.0,24.0100002288818,1.0,0.0,23.7900009155273,-0.0735830366611481,0.0,0.226827636361122,15.81,0.0,0.0,4.35998821258545,0.710033893585205,0.303777426481247,0.0,0.0,3.16618514060974,62.993824005127,2.16618514060974,0.0,1.0,30.7670021057129,1.0,1.16618525981903,1.67999994754791,7.0,0.0,3.0,-10.6199102401733,1.0,0.0,38.3469696044922,0.5,15.285120010376,0.0,0.0,0.0,4.0,23.79,-5.66018486022949,0.0,0.0,214.438507080078,5.91664994775698e-10,0.479615539312363,0.0,0.0,0.0,0.0,14.0499544143677,8.38037872314453,0.0,0.0,0.0,0.261630088090897,4.0,0.0,16.2707004547119,3.93962097167969,55.4839286804199
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,39.0232925415039,153.384841918945,1.0,0.707138299942017,11.998706817627,22.0231437683105,36.0416374206543,3.2012095451355,9.74158191680908,0.0,2.5938,4.0,2.88594746589661,0.0,1.94381725788116,0.0,0.0,2.39919996261597,0.25,6.78798818588257,0.0,0.0,6.56798601150513,0.0,0.143580958247185,6.0,0.0,1.0,0.0,0.0810311958193779,0.20918470621109,232.7626953125,0.0117784207686782,-0.0697282329201698,0.0,0.354643374681473,-0.104592353105545,1.33333337306976,-131.361709594727,0.0697282329201698,0.0,0.0,-32.8404273986816,5.69027423858643,0.0,0.0,1.0,0.0,2.95194792747498,0.0,0.857142865657806,2.99647283554077,0.483993887901306,0.0,0.0,1.87910974025726,0.0,0.551020383834839,1.71428573131561,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,0.0,15.3477277755737,0.0,0.23259262740612,3.01243162155151,0.0,0.0,0.0,1.0,24.0,1.42655229568481,0.0,10.6059846878052,5.98558187484741,0.856419026851654,0.0,0.870043933391571,2.57599997520447,0.0,0.721206545829773,0.0,-0.483327746391296,0.0,19.0400009155273,4.0,0.0,0.0,-0.120831936597824,0.0,0.0,30.988,0.0,0.0,36.8510131835938,0.864672780036926,0.105166308581829,0.0,0.2,12.8069496154785,350.808044433594,29.2324562072754,0.666666686534882,0.0,63.2616386413574,0.0,34.8510131835938,1.24000000953674,8.0,0.0,2.22222222222222,-35.7022705078125,2.48803377151489,0.0,342.378082275391,1.33333337306976,172.777877807617,0.333333343267441,0.0,0.0,3.0,0.0,-8.92556762695312,0.0,0.0,271.785980224609,0.239410102367401,0.687977492809296,0.0,0.0,4.0,0.0,34.9720077514648,13.5735864639282,0.0,0.0,0.0,0.287034839391708,0.0,0.0,30.7637996673584,3.86641407012939,-193.739395141602
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,208.433944702148,155.89697265625,1.0,0.566713809967041,11.9938325881958,109.133934020996,22.5090579986572,13.1269292831421,5.2450270652771,0.0,-0.6598,0.0,2.83197999000549,0.0,0.0,2.0,0.0,-0.63620001077652,0.497684478759766,6.87093257904053,0.0,0.0,4.54363441467285,0.0,0.700038850307465,4.0,35.7552528381348,0.0,0.0,0.366533368825912,0.0673389583826065,89.3123016357422,0.044087640941143,-0.0168347395956516,0.0,0.268374055624008,-0.0336694791913033,0.0,-46.7630348205566,0.0168347395956516,0.0,0.0,-9.38212966918945,3.0,2.0,0.0,0.879913687705994,0.0,1.25,2.0,0.0,0.5,0.394263207912445,0.0,0.0,1.50137376785278,0.0,0.0,0.25,0.333333343267441,0.0,3.0,0.0,0.0,0.0,4.0,0.0,10.685694694519,0.0,0.039202619343996,3.32793974876404,0.0,0.0,0.0,1.0,14.0,2.17718505859375,0.0,62.0604209899902,32.4942207336426,0.299961149692535,6.78003549575806,3.9084939956665,0.583999991416931,0.0,0.50840950012207,0.0,-0.157056674361229,0.0,109.019996643066,1.0,0.0,24.0599994659424,-0.0315104871988297,0.0,0.120086319744587,18.1194,0.0,1.0,4.71997594833374,0.642345070838928,0.240660592913628,0.0,0.333333333333333,3.69235849380493,75.2305450439453,2.33237051963806,0.0,2.0,26.5924034118652,0.0,1.0,1.46000003814697,12.0,0.0,3.0,-13.9235172271729,1.0,2.0,47.8227005004883,0.5,20.8609142303467,0.0,0.0,0.0,4.0,24.06,-2.79349374771118,0.0,0.0,261.990997314453,0.152770042419434,0.540396749973297,0.0,0.0,0.0,0.0,14.0092763900757,11.0543441772461,0.0,0.0,0.0,0.193015828728676,2.0,0.0,17.9934005737305,8.74565601348877,119.121635437012
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,364.188720703125,1171.84594726562,2.0,0.444055050611496,11.8500003814697,672.725646972656,82.7044372558594,36.7710266113281,13.1256303787231,0.0,3.5601,0.0,58.551830291748,1.0,1.69828367233276,0.0,2.65164566040039,1.92560005187988,0.195106759667397,141.443069458008,1.0,3.36120462417603,4.90078210830688,6.0,0.574073433876038,0.0,209.30061340332,6.37087631225586,0.0,1.06042242050171,0.378451496362686,270.205261230469,0.0579624436795712,-0.21822714805603,1.0,0.159760817885399,0.0759906694293022,4.69902896881104,-499.120330810547,-0.0209609065204859,2.0,8.4784049987793,-45.9334144592285,12.6391267776489,4.0,13.1987810134888,0.670077860355377,0.00423676846548915,7.52967071533203,4.0,0.717335224151611,5.71003770828247,0.396418571472168,0.0255155190825462,0.0,1.21448516845703,0.721124768257141,0.190074488520622,4.31972551345825,0.0,3.20492029190063,6.95749998092651,0.0,2.32557106018066,1.0,3.02140307426453,0.0,6.81772565841675,1.33225119113922,0.295191198587418,13.850513458252,12.0,0.0,0.825172066688538,2.0,394.0,6.24490833282471,4.0,231.039154052734,426.773101806641,0.425926566123962,0.813930451869965,23.3273181915283,1.61300003528595,0.0680413842201233,1.95732581615448,0.0255155190825462,-0.7867671251297,0.492833852767944,1129.0400390625,44.0,0.148728296160698,66.7600021362305,-0.072405181825161,0.861536383628845,0.3299221098423,87.9531,0.193665519356728,0.0,27.0978755950928,5.64827966690063,0.0881593823432922,0.0,0.0740740740740741,28.6604595184326,2205.14819335938,43.763298034668,1.80543994903564,2.0,171.416595458984,17.0366878509521,48.317195892334,3.22000002861023,38.0,0.0680413842201233,6.9575,-316.638946533203,10.7621765136719,0.0,3354.70263671875,9.4680528640747,3632.486328125,0.611773610115051,25.5196952819824,47.9851036071777,3.02140309155767,66.76,-29.1398811340332,0.0,8.2356071472168,425.093383789062,0.141317918896675,0.374011605978012,7.29465103149414,3387.58374023438,0.0,5.15149354934692,15.9979343414307,47.7431030273438,1.0,3.75248956680298,0.0,0.407802909612656,9.0,0.0,99.7927017211914,18.178897857666,93.9834747314453
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,217.039474487305,375.812103271484,1.0,0.55919075012207,11.8500003814697,224.000671386719,45.5670280456543,22.7969226837158,8.58138084411621,0.0,0.8649,0.0,12.4446468353271,0.0,0.257363170385361,0.0,0.257582873106003,0.530700027942657,0.332759171724319,25.4688167572021,1.0,0.206043154001236,4.74516582489014,1.0,0.596044301986694,4.0,71.8618545532227,1.0,0.0,0.61516147851944,0.099979281425476,147.093643188477,0.0626060143113136,-0.0604820139706135,0.0,0.212690487504005,0.0150372451171279,1.08925569057465,-151.811431884766,-0.00462723290547729,1.0,1.33925569057465,-22.7701053619385,5.35852861404419,3.0,1.37377345561981,0.80264949798584,7.84504300099798e-05,2.86609601974487,3.0,0.133333340287209,1.81873166561127,0.465646654367447,0.0,0.0,1.61327731609344,0.0,0.0166666675359011,1.15427267551422,0.0,0.661759674549103,4.0,0.0,0.377105087041855,1.0,2.28571438789368,0.0,10.3294973373413,0.106610611081123,0.185020476579666,7.00984859466553,5.0,0.0,0.0430331490933895,1.0,90.0,4.5788631439209,1.0,79.0312652587891,81.5660629272461,0.403955668210983,5.12390756607056,8.30111408233643,0.665000021457672,0.0,0.810615181922913,0.0,-0.416911900043488,0.102062076330185,234.029998779297,11.0,0.0320750139653683,58.6100006103516,-0.062532365322113,0.0589255653321743,0.19735050201416,39.7952,0.0160375069826841,0.0,11.4944448471069,1.62037038803101,0.239903196692467,0.0,0.1,10.8582649230957,494.198852539062,13.2179288864136,0.402368932962418,3.0,53.5616645812988,6.08364343643188,12.7162055969238,1.89999997615814,18.0,0.0,4.0,-55.2795715332031,3.78362226486206,0.0,588.390625,3.09851837158203,489.249664306641,0.117851130664349,4.74510288238525,8.32892513275146,2.28571428571429,58.61,-8.29134941101074,0.0,2.03653573989868,292.271270751953,0.115639470517635,0.588439881801605,1.41711032390594,271.269897460938,0.0,0.569035589694977,15.9949178695679,20.656343460083,0.0,0.319035589694977,0.0,0.231156274676323,10.0,1.0,43.4962005615234,8.08565616607666,69.9458389282227
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,295.129028320312,541.703308105469,2.0,0.543810784816742,11.8500003814697,336.176635742188,43.420352935791,18.1111946105957,10.1284475326538,0.0,3.1085,0.0,34.1705169677734,0.0,1.22168064117432,1.0,1.7175041437149,0.948599994182587,0.264260560274124,65.4120788574219,1.0,1.9637246131897,4.40842008590698,5.0,0.620591819286346,5.0,88.3340682983398,5.9316611289978,1.0,0.706905961036682,0.167921483516693,180.431594848633,0.0380838811397552,-0.0559106990695,1.0,0.209171205759048,-0.0341699831187725,3.42143082618713,-205.526657104492,0.0136532988399267,1.0,5.02519607543945,-25.3091564178467,10.0512342453003,2.0,6.83550786972046,0.81425279378891,-0.0104576088488102,5.87382888793945,3.0,0.564284384250641,4.50619506835938,0.322189480066299,0.0,0.0,1.43365144729614,0.0,0.116837978363037,3.32010507583618,0.0,2.44508051872253,5.17479181289673,1.26940941810608,1.68647444248199,1.0,2.40000009536743,1.4816472530365,8.14295959472656,1.01064896583557,0.227203205227852,14.062744140625,7.0,0.0,0.663553297519684,2.0,276.0,11.1317262649536,4.0,140.351745605469,159.872375488281,0.379408180713654,2.71159505844116,8.61297130584717,1.75199997425079,0.078567422926426,0.688022136688232,0.0441941730678082,-0.432177633047104,0.37359693646431,783.030029296875,29.0,0.153896108269691,40.5400009155273,-0.0532196238636971,0.619346439838409,0.185747221112251,71.211,0.218667790293694,0.0,19.9089260101318,2.24299573898315,0.343681752681732,0.0,0.1,21.2179279327393,1457.87768554688,31.0482978820801,1.29794895648956,1.0,85.8061599731445,9.72837352752686,31.4352073669434,2.77999997138977,31.0,0.0,5.17479191438763,-97.7403869628906,8.04429340362549,0.0,2120.61108398438,7.00023889541626,1998.58044433594,0.480313450098038,17.9952964782715,24.660737991333,2.4,43.37,-12.0360383987427,1.0,5.66181039810181,387.2265625,0.0489251725375652,0.567651212215424,4.6181435585022,1520.55810546875,0.0,3.27479839324951,15.9959230422974,37.7723083496094,0.0,2.62443423271179,1.0,0.159499153494835,16.0,0.0,76.3904037475586,15.8296909332275,114.697448730469
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,115.49878692627,253.910690307617,0.0,0.436080038547516,11.9985628128052,81.7752914428711,43.1581077575684,10.8405380249023,9.72657775878906,0.0,3.229,3.0,7.72879409790039,0.0,0.952288031578064,0.0,1.34548366069794,1.3128000497818,0.422529369592667,13.4828567504883,0.0,1.3047057390213,6.44328546524048,4.0,0.322063207626343,0.0,20.9406776428223,3.53277564048767,0.0,0.228026732802391,0.103236570954323,243.122711181641,0.030228354036808,-0.012208541855216,0.0,0.175448760390282,-0.0266903396695852,2.00613451004028,-172.135406494141,-0.0425612591207027,0.0,2.69851565361023,-32.317569732666,7.1337308883667,1.0,3.27736973762512,0.94160783290863,0.0172219071537256,3.64421582221985,1.0,0.588477849960327,3.03394603729248,0.26555922627449,0.0,0.0,1.19549953937531,0.0,0.0944911167025566,1.88746237754822,0.0,1.37034583091736,2.93877553939819,0.0,0.525758147239685,0.0,1.75,0.0,8.84805202484131,0.312152802944183,0.139415115118027,5.69315052032471,2.0,0.0,0.0272772368043661,0.0,76.0,3.47246527671814,0.0,41.4203491210938,29.3263778686523,0.677936792373657,4.05982494354248,3.88765001296997,2.0550000667572,0.0,0.00792750902473927,0.0,-0.479991853237152,0.0555555559694767,106.040000915527,13.0,0.020833333954215,26.0200004577637,-0.0901160910725594,0.222222223877907,0.0583921447396278,45.8844,0.0828964710235596,0.0,33.4982490539551,2.21275758743286,0.207453027367592,0.0,0.0,16.0213966369629,768.861328125,26.0427951812744,0.952529728412628,1.0,87.1890335083008,0.5,29.927339553833,1.67999994754791,14.0,0.0,2.93877551020408,-61.7314567565918,4.39026069641113,0.0,999.722778320312,3.34344482421875,836.970642089844,0.272165536880493,5.11154460906982,36.1596565246582,1.75,26.02,-11.5897750854492,0.0,2.35571956634521,337.680816650391,0.00139246438629925,0.493860304355621,1.30466866493225,367.911956787109,3.0,0.69780433177948,34.9710578918457,20.8671722412109,0.0,0.111111111938953,0.0,0.388670146465302,7.0,0.0,48.6542015075684,4.97282791137695,-127.623931884766
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,273.55615234375,228.827331542969,0.0,0.584233522415161,11.8900003433228,175.422424316406,20.8127956390381,12.4518747329712,8.58035278320312,0.0,2.194,0.0,15.5648097991943,0.0,1.01162731647491,3.0,0.882540822029114,1.54589998722076,0.471282511949539,26.5891857147217,0.0,1.17420744895935,5.95733261108398,4.0,0.76661479473114,0.0,18.4961261749268,3.30192732810974,0.0,0.49160447716713,0.0189050417393446,83.2803497314453,0.0348951853811741,-0.00777870789170265,0.0,0.19353649020195,-0.00169519090559334,2.15380668640137,-53.4049072265625,0.000671955232974142,0.0,2.17273211479187,-8.36092090606689,6.73205089569092,1.0,3.37359476089478,0.948166370391846,0.0014538960531354,3.44337558746338,1.0,0.516346037387848,2.79305505752563,0.275463670492172,0.0,0.0,1.51886141300201,0.0,0.131445854902267,1.88237142562866,0.766309440135956,0.982852399349213,2.93877553939819,2.44948983192444,0.630813658237457,0.0,1.75,5.42161178588867,8.71690082550049,0.205973982810974,0.0673320740461349,8.0837926864624,2.0,0.0,0.0328614637255669,0.0,80.0,5.19851875305176,3.0,97.6148147583008,62.5971221923828,0.233385175466537,3.04837369918823,4.44328355789185,1.5,0.0,0.211562722921371,0.0,-0.149662122130394,0.0555555559694767,439.010009765625,13.0,0.020833333954215,26.0200004577637,-0.0234306789934635,0.222222223877907,0.0518336184322834,45.0654,0.0745281279087067,0.0,10.3599882125854,2.67371153831482,0.232309356331825,0.0,0.0,10.1661853790283,632.276123046875,14.3323707580566,0.942809045314789,1.0,29.7174682617188,0.333333343267441,13.498556137085,2.33999991416931,23.0,0.0,2.93877551020408,-19.0568199157715,4.380539894104,0.0,832.702697753906,3.42994904518127,699.80517578125,0.333333343267441,5.65685415267944,6.33237028121948,1.75,26.02,-2.98348188400269,0.0,2.10210156440735,338.340362548828,0.0261712204664946,0.659164190292358,1.57683420181274,288.913543701172,0.0,0.601579308509827,14.0030784606934,25.6083087921143,0.0,0.111111111938953,0.0,0.33074963092804,7.0,0.0,47.3516006469727,13.5516910552979,190.275802612305
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,73.8966751098633,404.220275878906,1.0,0.422267079353333,11.9985628128052,65.2065124511719,56.9108963012695,8.49552059173584,11.2744207382202,0.0,5.385,5.0,10.3404407501221,0.0,2.38675689697266,0.0,3.18857359886169,3.67490005493164,0.143447697162628,17.6688804626465,0.0,4.06783056259155,4.28521871566772,6.0,0.161314308643341,3.0,0.0,9.1254653930664,0.0,0.142343923449516,0.229722589254379,384.194580078125,0.0185454767197371,0.0272514652460814,2.0,0.203607723116875,-0.0752719342708588,3.83057880401611,-339.013763427734,-0.122439339756966,0.0,6.0276346206665,-48.4153747558594,9.93317699432373,2.0,8.44773578643799,1.0,-0.0322349928319454,4.92348861694336,0.0,0.801852881908417,4.0654501914978,0.151975184679031,0.0,0.0,1.08291614055634,0.0,0.394132077693939,3.62600493431091,0.0,2.02002215385437,4.24489784240723,0.0,1.01001107692719,0.0,2.02040815353394,0.0,5.83779001235962,0.458130538463593,0.213407382369041,6.48406505584717,0.0,0.0,0.13349212706089,1.0,128.0,3.8655469417572,0.0,33.8514213562012,29.870532989502,0.838685691356659,1.25502490997314,3.89172387123108,3.16300010681152,0.0,0.0862613022327423,0.0,-0.740057229995728,0.0370370373129845,14.0799999237061,25.0,0.015625,34.1399993896484,-0.105689369142056,0.206568524241447,0.0,60.314,0.0955731347203255,0.0,54.4726943969727,2.53225684165955,0.197120785713196,0.0,0.0714285714285714,25.0318050384521,1269.25231933594,42.2883987426758,1.4066948890686,0.0,175.996185302734,0.0,81.9136734008789,1.24000000953674,14.0,0.0,4.24489795918367,-155.299240112305,6.11695098876953,0.0,1798.45141601562,5.3014235496521,1833.33618164062,0.683855593204498,0.0,78.7167434692383,2.02040816326531,45.82,-22.1786613464355,0.0,3.83057880401611,458.091278076172,0.0133035834878683,0.508673846721649,2.21158576011658,1116.6455078125,5.0,1.1485595703125,34.9729766845703,24.1639995574951,0.0,0.42459636926651,0.0,0.39053538441658,9.0,0.0,30.9638004302979,3.35599994659424,-310.297912597656
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,117.337272644043,123.385856628418,0.0,0.508221209049225,11.998706817627,41.2820930480957,42.3413772583008,14.8153009414673,8.80775833129883,0.0,2.5017,3.0,1.81976246833801,0.0,0.420848786830902,0.0,0.0,1.74279999732971,0.384534329175949,4.5794734954834,2.0,0.0,5.76899528503418,0.0,0.334577172994614,5.0,0.0,0.0,0.0,0.11771234869957,0.0976628810167313,233.365875244141,0.0422445610165596,-0.0319355763494968,0.0,0.531400680541992,-0.0436616763472557,0.40824830532074,-82.1037673950195,0.0267658121883869,0.0,0.0,-27.5260772705078,4.47903060913086,0.0,0.0,1.0,0.0,2.07722210884094,0.0,0.371153742074966,1.62483763694763,0.63720977306366,0.0,0.0,1.71821308135986,0.0,0.0,0.742307484149933,0.0,0.0,2.25,0.0,0.0,1.0,4.0,0.0,32.1631278991699,0.0,0.223458230495453,2.75971102714539,0.0,0.0,0.0,0.0,19.0,1.67009437084198,0.0,41.1505508422852,14.4777603149414,0.665422797203064,26.1707324981689,5.19577264785767,2.64199995994568,0.0,1.01675556862801e-10,0.0,-0.234111845493317,0.0,5.03000020980835,2.0,0.0,0.0,-0.078488253057003,0.0,0.0,25.642,0.0,0.0,28.1382598876953,1.08961653709412,0.203877523541451,0.0,0.0,9.85521221160889,224.30989074707,17.5679664611816,0.40824830532074,0.0,81.8421478271484,0.0,17.4255065917969,1.35000002384186,6.0,0.0,2.25,-28.7940502166748,1.80209517478943,0.0,188.053802490234,0.81649661064148,72.2740325927734,0.0,1.0,0.0,4.0,0.0,-9.6534824371338,0.0,0.0,350.703155517578,3.68428274000188e-11,0.572782099246979,0.0,0.0,3.0,0.0,34.9710578918457,10.7267932891846,0.0,0.0,0.0,0.394829958677292,2.0,0.0,25.2621994018555,2.35320711135864,-116.028602600098
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,192.551513671875,741.6982421875,5.0,0.450611412525177,11.9988508224487,352.688781738281,72.5373001098633,20.8173751831055,8.9259614944458,0.0,-0.7802,0.0,12.7182912826538,0.0,1.00509333610535,0.0,1.10625565052032,-0.241999998688698,0.212026298046112,26.4275798797607,0.0,1.08679091930389,5.58353137969971,0.0,0.475515186786652,12.0,154.442367553711,3.96540641784668,2.0,0.870981872081757,0.443036794662476,212.380905151367,0.0514095053076744,-0.026647724211216,0.0,0.114851489663124,-0.243061184883118,2.47916269302368,-389.009460449219,0.00106764759402722,4.0,2.86081576347351,-51.7199211120605,9.44039058685303,4.0,3.16954231262207,0.618597149848938,0.00247908150777221,5.6267523765564,4.0,0.382951110601425,3.71944761276245,0.578456282615662,0.0,0.0,1.55180394649506,0.0,0.0766553282737732,2.78131771087646,0.0,1.40377366542816,5.61224508285522,0.0,0.695703029632568,0.0,3.515625,0.0,5.74239301681519,0.35623100399971,0.11297070235014,7.22785902023315,0.0,0.0,0.214285716414452,5.0,114.0,4.90385103225708,0.0,77.9703521728516,142.815124511719,0.524484813213348,0.896884799003601,8.42963027954102,-0.272000014781952,0.0,0.993032336235046,0.0,-0.96067750453949,0.0,397.059997558594,16.0,0.0,80.9199981689453,-0.127724826335907,0.0,0.38140282034874,51.6152,0.0,0.0,101.614059448242,1.33097565174103,0.258848935365677,0.0,0.454545454545455,23.6337184906006,706.594787597656,27.9620876312256,0.856304705142975,4.0,85.9999084472656,0.200000002980232,47.3452606201172,1.46000003814697,24.0,0.0,5.61224489795918,-157.522537231445,4.48929786682129,0.0,827.613708496094,3.91238260269165,817.472778320312,0.383276641368866,3.61440801620483,41.906608581543,3.515625,80.92,-20.9430732727051,4.0,1.7799928188324,250.490051269531,0.137389555573463,0.522736251354218,0.753101885318756,606.471252441406,2.0,0.268245965242386,78.91943359375,27.8695163726807,0.0,0.0555555559694767,0.0,0.184145212173462,0.0,0.0,50.472599029541,15.6984844207764,-19.829381942749
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,332.866638183594,534.060546875,1.0,0.500140726566315,11.8500003814697,343.049530029297,43.1410369873047,21.138744354248,10.0872745513916,0.0,3.8657,0.0,32.7911186218262,0.0,1.02373147010803,1.0,1.57566940784454,1.9621000289917,0.337852209806442,60.6103286743164,1.0,1.79495334625244,4.78504514694214,5.0,0.6423419713974,4.0,73.8185501098633,5.9316611289978,1.0,0.661992192268372,0.134301453828812,185.341156005859,0.0407920219004154,-0.0770390778779984,0.0,0.21260978281498,0.0131463687866926,2.3773558139801,-191.011032104492,0.00584734976291656,1.0,4.29504156112671,-22.0022945404053,9.64298629760742,2.0,5.76007175445557,0.857550263404846,-0.018114160746336,5.69331121444702,2.0,0.522997319698334,4.33439064025879,0.284843415021896,0.0,0.0,1.33888912200928,0.0,0.0797588974237442,3.06816649436951,0.0,2.38791012763977,4.93827152252197,1.26940941810608,1.6376713514328,1.0,2.419753074646,1.4816472530365,11.9597082138062,0.970469951629639,0.137473955750465,14.5444822311401,7.0,0.0,0.622137665748596,1.0,261.0,11.8778867721558,4.0,172.494079589844,177.770935058594,0.357657998800278,5.09374284744263,10.9542617797852,2.59800004959106,0.078567422926426,0.520842969417572,0.0441941730678082,-0.36859929561615,0.37359693646431,752.02001953125,25.0,0.153896108269691,32.5900001525879,-0.0424584373831749,0.628175258636475,0.142449706792831,70.0818,0.218667790293694,0.0,18.1344566345215,2.14575242996216,0.362494498491287,0.0,0.0526315789473684,19.6644630432129,1376.18273925781,28.3841133117676,1.21787130832672,2.0,96.0452346801758,9.72837352752686,25.6644630432129,2.89000010490417,30.0,0.0,4.93827160493827,-98.9834060668945,7.67665481567383,0.0,1981.28759765625,6.07788133621216,1804.4970703125,0.191638320684433,17.9952964782715,21.9965553283691,2.41975308641975,32.59,-11.4017601013184,1.0,5.5815896987915,444.389251708984,0.0358103476464748,0.553905010223389,4.52099752426147,1383.19506835938,0.0,3.18392443656921,15.9949188232422,36.9703102111816,0.0,2.46687150001526,0.0,0.14753033220768,15.0,1.0,74.8607025146484,15.5316905975342,147.525466918945
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,207.870544433594,288.546173095703,4.0,0.508580207824707,11.9985628128052,163.542053222656,33.7035751342773,8.00984764099121,8.07851314544678,0.0,2.2576,2.0,10.0393848419189,1.0,0.570414543151855,2.0,0.546750724315643,1.35950005054474,0.471962869167328,20.2278881072998,0.0,0.59486597776413,5.41761922836304,0.0,0.566779494285583,9.0,10.1954336166382,0.5,2.0,0.44591349363327,0.268622517585754,158.886810302734,0.0218396354466677,-0.0949278473854065,0.0,0.0953378081321716,-0.152585357427597,0.910683631896973,-125.004127502441,0.155173391103745,0.0,0.902368903160095,-25.6937274932861,7.24494934082031,1.0,0.922589004039764,0.97220116853714,-0.00501362141221762,4.04616928100586,1.0,0.333333343267441,2.6831374168396,0.481725782155991,0.0,0.0,1.61125802993774,0.0,0.0,1.76840019226074,0.25,0.614792108535767,4.83950614929199,1.41421353816986,0.372521251440048,0.0,4.5,2.30940103530884,4.81186580657959,0.0874817743897438,0.117217294871807,6.00182294845581,0.0,0.0,0.0,4.0,72.0,3.43211698532104,0.0,76.2380523681641,59.9802513122559,0.433220535516739,0.161905258893967,2.93767046928406,2.47000002861023,0.0,0.628351807594299,0.0,-0.340836048126221,0.0,328.029998779297,8.0,0.0,9.22999954223633,-0.0700564756989479,0.0,0.0277988519519567,41.449,0.0,0.0,25.1999759674072,1.94135415554047,0.17888431251049,0.0,0.5,12.5676584243774,417.704132080078,14.2318429946899,0.577350258827209,1.0,58.2729110717773,0.25,17.7674465179443,1.78999996185303,21.0,0.0,4.83950617283951,-45.8461837768555,3.26254224777222,0.0,441.519622802734,2.19858479499817,362.271209716797,0.0,2.30940103530884,9.90347480773926,4.5,9.23,-9.4233636856079,2.0,1.02022004127502,356.561920166016,0.104693494737148,0.620952129364014,0.569035589694977,267.556091308594,2.0,0.117851130664349,34.9701538085938,23.7235164642334,0.0,0.0,0.0,0.323460757732391,0.0,0.0,40.8679008483887,15.8744840621948,48.9837303161621
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,333.590087890625,1399.92163085938,2.0,0.536952495574951,11.9962921142578,953.883666992188,92.0933609008789,38.3017120361328,9.42023468017578,0.0,-2.9253,0.0,21.8973274230957,1.0,1.15856325626373,0.0,1.46273601055145,-1.73510003089905,0.137538269162178,44.851375579834,0.0,1.59013366699219,4.30835771560669,0.0,0.681383669376373,1.0,198.882034301758,5.9316611289978,2.0,1.94838154315948,0.764472544193268,155.987396240234,0.0782342180609703,-0.429035246372223,0.0,0.0746685117483139,0.161953657865524,3.43322372436523,-446.037933349609,-0.234380409121513,4.0,5.33153676986694,-53.7916526794434,8.94528102874756,8.0,7.08817863464355,0.593768000602722,0.157591789960861,5.19533109664917,9.0,0.55485999584198,3.9709734916687,0.432909965515137,0.0,0.25,1.48911309242249,1.24080646038055,0.111196331679821,2.87000226974487,0.0,1.90305685997009,5.32544374465942,0.0,1.16443407535553,1.0,2.55999994277954,0.0,2.85936164855957,0.610032260417938,0.17237862944603,9.52408123016357,0.0,0.0,0.29176852107048,2.0,240.0,6.45341920852661,0.0,163.31819152832,466.999969482422,0.318616360425949,0.493894279003143,18.7516555786133,-1.72200000286102,0.078567422926426,1.00980412960052,0.0453609228134155,-0.911067068576813,0.326092690229416,884.090026855469,27.0,0.115754850208759,141.300003051758,-0.109873622655869,0.601661562919617,0.406231999397278,50.5509,0.145443856716156,0.5,22.3122978210449,2.06085729598999,0.258192300796509,1.0,0.111111111111111,21.3220348358154,1070.31323242188,32.283260345459,1.34810972213745,9.0,76.3679122924805,0.200000002980232,35.1358375549316,1.35000002384186,33.0,0.0,5.32544378698225,-218.3701171875,7.34548091888428,2.0,1516.79711914062,6.39535140991211,1430.97229003906,0.437684178352356,4.27112150192261,29.1673641204834,2.56,144.71,-26.3351802825928,3.0,5.02612113952637,290.695434570312,0.106026411056519,0.519250690937042,3.58379697799683,1107.89123535156,0.0,2.41229176521301,16.0,33.1586875915527,2.0,1.35123538970947,1.0,0.21638385951519,4.0,0.0,51.6804008483887,22.707311630249,177.602691650391
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,310.216552734375,803.721008300781,1.0,0.55241584777832,11.8500003814697,490.614532470703,69.6826324462891,31.5355911254883,9.7813892364502,0.0,1.9292,0.0,27.2271327972412,0.0,0.852615058422089,0.0,0.868088901042938,-1.10399997234344,0.226853340864182,49.3150367736816,0.0,0.989021480083466,5.27607822418213,6.0,0.610428929328918,0.0,139.792724609375,5.26933193206787,0.0,0.965407252311707,0.153069943189621,197.977828979492,0.0620541907846928,-0.0342711210250854,0.0,0.137753054499626,-0.0672850757837296,3.11453151702881,-313.1064453125,0.0277267191559076,2.0,3.48781371116638,-38.1470375061035,8.51322937011719,4.0,4.9586329460144,0.724922716617584,0.00826995726674795,4.75063180923462,4.0,0.462432771921158,3.54718971252441,0.587674140930176,0.0,0.0,1.70954167842865,0.0,0.070810928940773,2.39420700073242,0.0,1.44647336006165,5.10416650772095,0.0,0.99657428264618,0.0,2.83111119270325,0.0,7.37792062759399,0.502102375030518,0.194100216031075,13.6517190933228,6.0,0.0,0.245594993233681,1.0,230.0,11.3104009628296,2.0,157.650329589844,249.327560424805,0.389571070671082,2.73654699325562,16.0262107849121,1.09800004959106,0.0,0.380365192890167,0.0,-0.616115510463715,0.136082768440247,601.039978027344,24.0,0.0481125228106976,92.5,-0.0750638693571091,0.350732952356339,0.275077253580093,64.0324,0.073350615799427,0.0,18.268913269043,1.96095371246338,0.371372312307358,0.0,0.0588235294117647,17.9965553283691,1112.6123046875,25.9931087493896,1.27614235877991,2.0,100.611228942871,5.46963167190552,27.100040435791,2.33999991416931,28.0,0.0,5.10416666666667,-159.118942260742,7.05539989471436,0.0,1516.52697753906,5.94414329528809,1439.82458496094,0.416666656732559,15.0080585479736,17.660737991333,2.83111111111111,92.5,-19.3861122131348,0.0,4.03467750549316,368.401672363281,0.0278620701283216,0.569451689720154,3.39886808395386,983.597290039062,0.0,2.18593811988831,15.9959230422974,32.9255142211914,0.0,1.32471287250519,0.0,0.143641516566277,16.0,0.0,69.7819976806641,11.7984838485718,112.238731384277
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,369.189300537109,779.927978515625,6.0,0.421586185693741,11.9962186813354,542.180419921875,50.0118980407715,21.096363067627,8.79890060424805,0.0,1.7947,0.0,39.0585823059082,1.0,0.433609813451767,2.0,0.541820108890533,-0.351000010967255,0.267105460166931,68.2184066772461,1.0,0.450009286403656,4.64147853851318,2.0,0.695167243480682,7.0,106.590759277344,1.74020218849182,2.0,1.02090191841125,0.387063324451447,161.890518188477,0.03972352668643,-0.155296474695206,1.0,0.143079861998558,-0.00184348598122597,1.40857458114624,-237.747589111328,-0.111889742314816,1.0,2.32139992713928,-28.9155330657959,9.56467533111572,4.0,2.29936194419861,0.799294292926788,0.0677135810256004,5.3227481842041,4.0,0.406117677688599,3.55871200561523,0.277027547359467,0.0,0.0,1.24622356891632,0.251976311206818,0.0,1.92988407611847,0.090909093618393,1.28148639202118,7.34999990463257,2.53432321548462,0.699812471866608,1.0,5.77777767181396,1.77172791957855,6.78531932830811,0.357243090867996,0.206903293728828,16.3113136291504,4.0,0.0,0.205837965011597,6.0,260.0,13.4856586456299,0.0,196.068984985352,287.941070556641,0.304832726716995,3.12090635299683,11.2038526535034,1.067999958992,0.0,0.391393184661865,0.0,-0.44766828417778,0.0833333358168602,849.039978027344,18.0,0.0277777779847383,58.560001373291,-0.0544466823339462,0.117851130664349,0.200705721974373,62.5385,0.0252291187644005,0.0,18.6833953857422,2.43426251411438,0.370075345039368,0.0,0.375,17.660737991333,846.2294921875,23.0445728302002,1.10517168045044,3.0,85.9767837524414,4.95188188552856,20.1590156555176,2.33999991416931,33.0,0.0,7.35,-126.262939453125,6.64584970474243,1.0,1036.89685058594,4.2727255821228,936.106262207031,0.0,8.87303447723389,19.9886741638184,5.77777777777778,58.56,-15.3564567565918,2.0,3.63410830497742,424.489044189453,0.0239951945841312,0.547609865665436,2.32232642173767,787.4296875,0.0,1.4312196969986,15.998706817627,35.9614791870117,0.0,1.03165686130524,0.0,0.149237677454948,10.0,0.0,65.0727005004883,22.1185188293457,207.298782348633
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,316.247833251953,680.290405273438,2.0,0.393300831317902,11.8500003814697,455.104888916016,53.2624053955078,28.2353916168213,8.73480319976807,0.0,2.2255,0.0,32.1483993530273,1.0,0.613253593444824,0.0,0.60065895318985,-1.8309999704361,0.215298101305962,64.2488708496094,0.0,0.643736004829407,5.5415997505188,5.0,0.668986141681671,0.0,73.0773544311523,2.94815921783447,0.0,0.9627223610878,0.167521744966507,156.479187011719,0.0597287490963936,-0.058197483420372,0.0,0.0862710773944855,-0.0253850612789392,2.30230164527893,-225.185531616211,-0.0238990858197212,0.0,2.67227935791016,-25.0270118713379,8.6817512512207,4.0,3.68958640098572,0.845413208007812,-0.0223735794425011,4.83367490768433,4.0,0.398974478244781,3.46182107925415,0.296203583478928,0.0,0.0,1.24798679351807,0.0,0.0277777779847383,2.17405438423157,0.0,1.28828120231628,5.55765581130981,0.0,0.85411274433136,0.0,3.49519896507263,0.0,2.93083095550537,0.352294057607651,0.162237480282784,13.8528165817261,7.0,0.0,0.173916861414909,2.0,257.0,11.1060924530029,0.0,149.498901367188,215.140365600586,0.331013828516006,1.69855880737305,13.3476324081421,0.264999985694885,0.0,0.880318462848663,0.0,-0.476354271173477,0.151374712586403,660.039978027344,21.0,0.0518340393900871,87.2900009155273,-0.0529417842626572,0.326454192399979,0.154586791992188,66.1952,0.0649764463305473,0.0,17.8544330596924,1.86640512943268,0.351290702819824,0.0,0.117647058823529,18.1627388000488,1025.1259765625,25.3254795074463,1.16832792758942,3.0,73.9719390869141,6.64601612091064,23.6854667663574,2.33999991416931,29.0,0.0,5.55765595463138,-106.451286315918,6.99524545669556,0.0,1340.40197753906,5.50887489318848,1194.51867675781,0.16666667163372,12.8742036819458,15.7162055969238,3.49519890260631,87.29,-11.8309440612793,0.0,3.90935230255127,399.649658203125,0.0635479763150215,0.558482348918915,3.31661820411682,822.327270507812,0.0,1.87282335758209,15.9949188232422,33.890308380127,0.0,1.18877732753754,0.0,0.134731099009514,16.0,0.0,72.8355026245117,14.1476907730103,159.768661499023
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,0.0,,11.9985237121582,,,,9.7629337310791,0.0,6.1982,4.0,,2.0,1.91560888290405,0.0,1.77332270145416,2.66899991035461,,,0.0,2.30344223976135,6.6611008644104,8.0,,0.0,,9.51926708221436,0.0,,0.523164927959442,,,-0.147959813475609,0.0,,-0.22543115913868,3.86641621589661,,-0.067031167447567,0.0,4.97002696990967,,11.6614713668823,2.0,8.09933853149414,,0.0605561919510365,6.39368438720703,2.0,0.890355944633484,5.25902843475342,,0.0,0.0,,0.0,0.242063492536545,3.85741233825684,0.0,2.19124722480774,4.83555555343628,0.0,1.61290204524994,0.0,2.40000009536743,0.0,,0.932097136974335,0.168600007891655,,4.0,0.0,0.555804252624512,0.0,280.0,,0.0,,,,,,4.15999984741211,0.0,,0.0,,0.16666667163372,270.059997558594,31.0,0.0520833320915699,18.4599990844727,,0.536491930484772,,73.072,0.152568072080612,0.0,50.3999519348145,,,0.0,0.0,29.1353168487549,1614.326171875,48.2706336975098,1.60947573184967,0.0,,1.53261888027191,65.4706115722656,2.11999988555908,22.0,0.0,4.83555555555556,,8.36366748809814,0.0,2323.45483398438,7.18527793884277,2298.24780273438,0.5,12.8930206298828,42.8632583618164,2.4,18.46,,12.0,5.54163694381714,,,,5.05364370346069,1653.79333496094,4.0,3.56174755096436,34.9720077514648,34.1111717224121,1.0,2.5759220123291,0.0,,14.0,0.0,25.7005996704102,9.88482761383057,
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,33.8387489318848,930.561279296875,0.0,0.419407874345779,11.9985313415527,61.3882751464844,85.4490203857422,6.56949281692505,16.7201957702637,0.0,4.6182,10.0,14.105712890625,0.0,20.1084079742432,0.0,44.4492645263672,4.4987998008728,0.161628842353821,30.5818576812744,0.0,89.2619247436523,7.08480787277222,0.0,0.0659690871834755,0.0,42.6043815612793,0.0,0.0,0.119677253067493,0.650667309761047,479.109832763672,0.0128073124215007,0.113576859235764,1.0,0.125341817736626,-0.149102911353111,18.0511207580566,-869.172973632812,-0.709297060966492,0.0,39.6188278198242,-78.8795318603516,16.7471828460693,1.0,78.5701141357422,0.916942179203033,0.187556475400925,9.37359142303467,1.0,4.87904167175293,12.0342350006104,0.310838311910629,0.72766101360321,0.0,1.11513686180115,0.0,6.60338497161865,15.3058862686157,0.0,13.9175109863281,2.22222232818604,0.0,11.7746887207031,1.0,0.449999988079071,0.0,6.8860969543457,8.83083152770996,0.227750346064568,6.5605845451355,0.0,0.0,5.95126962661743,0.0,221.0,2.64364337921143,0.0,17.3575382232666,31.4890289306641,0.934030890464783,0.0,3.36981201171875,3.7260000705719,0.894337594509125,1.66711366176605,0.941946685314178,-1.69446420669556,3.57286286354065,205.110000610352,72.0,3.82886695861816,17.0699996948242,-0.153776675462723,10.947527885437,0.0830577984452248,88.116,11.9094018936157,0.0,98.9020080566406,2.24982738494873,0.0522188954055309,0.0,0.0,44.8494644165039,5266.41943359375,116.025581359863,4.49102544784546,1.0,245.758712768555,0.0,273.047332763672,1.35000002384186,21.0,0.644337594509125,2.22222222222222,-445.841033935547,11.5013885498047,0.0,10314.2861328125,14.3867511749268,10821.19921875,5.66212558746338,0.0,258.300506591797,0.45,17.07,-40.4611434936523,1.0,13.2141017913818,470.344207763672,0.254110544919968,0.384890705347061,11.3249454498291,5272.8779296875,10.0,8.67335605621338,34.9779205322266,40.2019996643066,0.0,5.88321208953857,0.0,0.342930942773819,2.0,0.0,83.1997985839844,5.15799999237061,-445.271087646484
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,602.071350097656,2310.25,13.0,0.292782634496689,11.9883632659912,1567.01135253906,84.8832550048828,34.4226875305176,10.7343349456787,0.0,3.2238,0.0,164.246139526367,2.0,2.91689682006836,4.0,2.63524985313416,2.13459992408752,0.132708176970482,397.259124755859,2.0,1.97200894355774,4.32627773284912,4.0,0.67828643321991,10.0,199.077270507812,3.33102440834045,6.0,1.765376329422,0.661913633346558,285.564483642578,0.038780190050602,-0.331661283969879,2.0,0.101643837988377,0.0240117516368628,7.19754362106323,-743.23876953125,0.00728317257016897,2.0,6.27667570114136,-50.4605674743652,19.3888626098633,4.0,6.6810188293457,0.775721907615662,-0.0270747188478708,10.9468851089478,6.0,2.28796982765198,9.30609321594238,0.384621560573578,0.353553384542465,0.0,1.2365700006485,0.984731912612915,0.261453151702881,5.6122579574585,0.782973527908325,3.18227863311768,13.1852550506592,7.41517496109009,1.94806671142578,2.0,9.29156303405762,3.50616240501404,2.01062917709351,1.03894066810608,0.337834179401398,33.4798736572266,8.0,2.13808989524841,0.72589898109436,13.0,837.0,27.8371086120605,2.0,534.420166015625,1390.93542480469,0.32171356678009,0.306869924068451,30.5548133850098,4.4210000038147,0.0,1.93126094341278,0.0,-0.83732396364212,0.170103460550308,3497.06005859375,47.0,0.0561312772333622,93.0599975585938,-0.0568482726812363,0.194434314966202,0.224278077483177,120.285,0.0477074943482876,0.0,36.6468124389648,3.71150374412537,0.373593509197235,0.0,0.393939393939394,35.6567344665527,2176.9736328125,50.8698577880859,3.35184407234192,4.0,253.477294921875,20.2350521087646,53.3097457885742,3.66000008583069,66.0,0.40824830532074,13.1852551984877,-659.725402832031,14.2792291641235,0.0,2895.67626953125,10.8674459457397,2864.17553710938,1.52992963790894,19.7639865875244,41.6530113220215,9.29156283374867,98.72,-44.7906074523926,4.0,6.69744825363159,688.55859375,0.057684239000082,0.559165835380554,5.40111112594604,2478.244140625,0.0,3.52831888198853,16.0066566467285,73.2429656982422,0.0,2.76169943809509,0.0,0.110857754945755,14.0,0.0,128.031402587891,42.9170379638672,316.506866455078
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,218.176864624023,186.225021362305,0.0,0.525418102741241,11.9935121536255,130.318145751953,22.9828205108643,13.1794319152832,8.04589366912842,0.0,1.5772,0.0,8.43170166015625,0.0,0.429558366537094,1.0,0.323895931243896,0.65310001373291,0.505981922149658,15.0005321502686,0.0,0.286372244358063,5.71616888046265,2.0,0.699788630008698,0.0,19.3796997070312,1.0,0.0,0.417987287044525,0.0158196594566107,93.598518371582,0.0422722026705742,-0.00656501203775406,0.0,0.207780539989471,0.00125011580530554,1.13807117938995,-55.906867980957,-0.00265463534742594,0.0,1.04044008255005,-9.80338859558105,4.88675117492676,1.0,1.13807117938995,0.937840819358826,5.97015277890023e-05,2.61602544784546,1.0,0.227670907974243,1.85658800601959,0.137057483196259,0.0,0.0,1.22786521911621,0.0,0.0481125228106976,1.18846142292023,0.0,0.586787641048431,2.51999998092651,1.3731781244278,0.330187529325485,0.0,1.48760330677032,1.41421353816986,9.80577850341797,0.087630569934845,0.0497513934969902,5.77670812606812,4.0,0.0,0.0160375069826841,0.0,54.0,3.27883410453796,1.0,68.0221786499023,40.6299934387207,0.300211369991302,3.22216820716858,4.10902261734009,0.716000020503998,0.0,0.100783206522465,0.0,-0.179317772388458,0.0833333358168602,233.009994506836,8.0,0.0277777779847383,26.0200004577637,-0.031443752348423,0.16666667163372,0.0621591731905937,35.5914,0.0438152849674225,0.0,8.35998821258545,2.39709115028381,0.175696685910225,0.0,0.0,8.16618537902832,412.381530761719,10.3323707580566,0.471404522657394,1.0,29.181713104248,3.96540641784668,8.49855613708496,2.11999988555908,17.0,0.0,2.52,-17.4303855895996,3.23902487754822,0.0,494.454864501953,2.54033637046814,354.897430419922,0.16666667163372,4.29827976226807,2.16618514060974,1.48760330578512,26.02,-3.05645513534546,0.0,1.50166130065918,292.395690917969,0.0174464751034975,0.565389633178711,1.02437734603882,78.6523818969727,0.0,0.333333343267441,14.0090999603271,19.4211368560791,0.0,0.0833333358168602,0.0,0.414957940578461,7.0,0.0,38.7876014709473,9.17886257171631,124.578353881836
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,183.63151550293,541.289367675781,1.0,0.428023844957352,11.9985513687134,217.807693481445,63.4411430358887,19.9826602935791,9.81963443756104,0.0,0.9391,2.0,12.6462259292603,0.0,0.948082387447357,0.0,1.09116661548615,0.508700013160706,0.276223540306091,21.3618774414062,1.0,1.3230996131897,4.47721290588379,4.0,0.402386784553528,2.0,117.903518676758,5.45069169998169,0.0,0.477276116609573,0.272572845220566,272.724212646484,0.0437874644994736,-0.107843726873398,1.0,0.24678273499012,0.0329131819307804,2.41046333312988,-323.481689453125,-0.0566328763961792,1.0,3.39291405677795,-43.4584808349609,7.35529947280884,2.0,4.89040517807007,0.741641223430634,-0.099249705672264,3.75500011444092,3.0,0.531864583492279,2.97611165046692,0.213129058480263,0.0,0.0,1.17461383342743,0.0,0.101337566971779,1.93597447872162,0.0,1.18255412578583,3.80622839927673,0.0,0.738050639629364,1.0,2.25,0.0,6.4977560043335,0.228746086359024,0.292752802371979,7.2622447013855,2.0,0.0,0.0710627138614655,1.0,100.0,4.55726718902588,1.0,83.8013000488281,99.3977890014648,0.597613215446472,0.46565905213356,9.11920166015625,1.0110000371933,0.0,0.123543992638588,0.0,-0.708836674690247,0.0555555559694767,157.050003051758,17.0,0.020833333954215,63.3199996948242,-0.0952293947339058,0.198741674423218,0.258358806371689,45.8914,0.0696903541684151,0.0,29.3344326019287,2.58143377304077,0.220646530389786,0.0,0.0833333333333333,16.7338447570801,820.535339355469,26.5779724121094,1.18624353408813,3.0,124.459266662598,0.5,30.8616981506348,1.67999994754791,17.0,0.0,3.80622837370242,-147.62272644043,5.32084846496582,0.0,1097.31689453125,3.87790775299072,998.400329589844,0.350732952356339,5.67623996734619,28.8221950531006,2.25,66.15,-19.8325271606445,0.0,2.92609214782715,338.452209472656,0.0170118194073439,0.533460974693298,2.07476544380188,603.584655761719,2.0,0.778800189495087,34.9701538085938,22.7179641723633,0.0,0.417763590812683,0.0,0.355459481477737,10.0,0.0,49.937198638916,6.60403490066528,-89.0926971435547
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,187.42431640625,280.716552734375,0.0,0.58466374874115,11.9963550567627,167.359497070312,46.9396057128906,21.3112735748291,6.95473098754883,0.0,1.0978,,6.17835140228271,,0.206806227564812,0.0,0.16243277490139,0.277200013399124,0.400645881891251,11.1830272674561,0.0,0.137870818376541,4.70625352859497,2.0,0.596186757087708,0.0,119.217796325684,1.0,0.0,0.532361686229706,0.121545106172562,126.947486877441,0.0677900314331055,-0.0249763056635857,,0.244030743837357,-0.0598856881260872,1.13807117938995,-113.357055664062,0.0249763056635857,,1.04044008255005,-25.6283340454102,4.20382833480835,2.0,1.13807117938995,0.620774507522583,-0.000886865018401295,2.27456378936768,2.0,0.129099443554878,1.48871433734894,0.144703090190887,0.0,0.0,1.29335200786591,0.0,0.0166666675359011,0.881731867790222,0.0,0.464163094758987,2.51999998092651,0.0,0.259390205144882,0.0,1.48760330677032,0.0,13.9315366744995,0.0496903993189335,0.126760989427567,5.00467491149902,4.0,0.0,0.00555555569007993,0.0,54.0,2.79102730751038,0.0,58.9209175109863,52.6131057739258,0.40381321310997,8.36761283874512,6.6996636390686,1.08299994468689,0.0,1.11554349757625e-07,0.0,-0.360582768917084,0.0833333358168602,140.020004272461,8.0,0.0277777779847383,40.4599990844727,-0.0815223678946495,0.16666667163372,0.379225492477417,29.7716,0.0248451996594667,0.0,9.54893779754639,2.21364760398865,0.168263018131256,0.0,0.0,8.66418361663818,331.359985351562,11.3283681869507,0.471404522657394,0.0,39.9087104797363,3.96540641784668,10.1028366088867,1.89999997615814,14.0,0.0,2.52,-35.6362609863281,3.23902487754822,,393.240386962891,2.54033637046814,277.594329833984,0.16666667163372,4.29827976226807,2.66418385505676,1.48760330578512,40.46,-8.05682563781738,0.0,1.50166130065918,195.154006958008,2.2290027601457e-08,0.563985228538513,1.02437734603882,60.4979057312012,0.0,0.333333343267441,15.9982585906982,16.164758682251,0.0,0.0833333358168602,,0.442315936088562,8.0,,34.1668014526367,6.559241771698,60.4768218994141
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,183.916427612305,331.783843994141,1.0,0.496836334466934,11.9989995956421,174.969924926758,41.3977584838867,17.0530052185059,8.16389083862305,0.0,1.2824,0.0,10.8248205184937,0.0,0.43682649731636,0.0,0.44450169801712,-1.54639995098114,0.317841172218323,17.8425140380859,0.0,0.444592177867889,3.67611265182495,3.0,0.527361214160919,2.0,41.7635459899902,1.65096366405487,0.0,0.501708030700684,0.0961242616176605,164.832077026367,0.0488977134227753,0.00465727504342794,2.0,0.152903541922569,-0.0179443098604679,1.85140001773834,-156.813919067383,-0.0474402830004692,0.0,2.5294976234436,-24.3447551727295,5.65046167373657,4.0,3.35758996009827,0.880247354507446,-0.0189049802720547,2.90413928031921,2.0,0.281375914812088,2.07536292076111,0.359160095453262,0.0,0.577350258827209,1.40105247497559,0.0,0.0322748608887196,1.25118947029114,0.0,0.718813240528107,3.59999990463257,0.0,0.427555739879608,0.0,2.21453285217285,0.0,6.94600677490234,0.120613142848015,0.178614720702171,6.85447216033936,3.0,0.0,0.0325636155903339,1.0,89.0,4.40609836578369,0.0,64.1405792236328,61.0205001831055,0.472638815641403,0.894401490688324,5.94720983505249,1.48099994659424,0.0,0.0152248637750745,0.0,-0.449647575616837,0.0680413842201233,214.050003051758,14.0,0.0240562614053488,86.1800003051758,-0.0698060467839241,0.175366476178169,0.119752623140812,44.0888,0.0385360643267632,0.0,13.6289024353027,2.43314909934998,0.232104778289795,0.0,0.0909090909090909,12.6054878234863,535.915954589844,17.4357643127441,0.993793487548828,2.0,57.4849395751953,1.65096366405487,16.6854667663574,1.57000005245209,18.0,0.0,3.6,-54.6886215209961,4.80337953567505,0.0,692.737670898438,3.37654876708984,587.988159179688,0.232307806611061,5.85380077362061,13.2938442230225,2.21453287197232,97.86,-8.49019718170166,0.0,2.50549149513245,306.984954833984,0.00222115777432919,0.545056045055389,1.89818668365479,319.478485107422,0.0,0.653482377529144,16.0168724060059,20.1315517425537,0.0,0.307529658079147,0.0,0.3549724817276,11.0,0.0,11.3299999237061,7.58844900131226,19.0843486785889
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,230.745986938477,499.346435546875,3.0,0.457554459571838,11.8500003814697,294.363861083984,56.4855804443359,27.1985950469971,8.39475631713867,0.0,1.0959,0.0,13.2220525741577,0.0,0.165842562913895,0.0,0.166254609823227,0.461699992418289,0.262751519680023,25.4436168670654,0.0,0.151855111122131,4.48026514053345,1.0,0.589498281478882,5.0,110.100959777832,0.333333343267441,0.0,0.75202602148056,0.143486276268959,160.681777954102,0.069485604763031,-0.0931023955345154,0.0,0.173533409833908,-0.0065089357085526,0.721687853336334,-204.98258972168,0.0442484207451344,1.0,0.760310351848602,-29.2869853973389,5.83396482467651,4.0,0.953232765197754,0.718719601631165,-0.00935067422688007,3.13429045677185,4.0,0.139235034584999,1.96463215351105,0.256571173667908,0.0,0.0,1.24891376495361,0.0,0.0,1.09902834892273,0.0,0.652855813503265,4.79289960861206,0.0,0.406144082546234,1.0,3.78698229789734,0.0,9.80255317687988,0.123376287519932,0.221419751644135,8.40351295471191,5.0,0.0,0.0527128130197525,3.0,120.0,6.44346380233765,0.0,90.3203887939453,115.222190856934,0.410501748323441,3.00156545639038,10.6462850570679,1.60599994659424,0.0,0.373475342988968,0.0,-0.523679196834564,0.102062076330185,290.040008544922,10.0,0.0320750139653683,68.1399993896484,-0.0748209208250046,0.0721687823534012,0.281280398368835,43.5559,0.0160375069826841,1.0,12.8544330596924,1.58657383918762,0.325068771839142,0.0,0.272727272727273,12.1906356811523,526.741943359375,15.1316614151001,0.61237245798111,4.0,62.8953094482422,6.08364343643188,11.5781946182251,1.78999996185303,20.0,0.0,4.79289940828402,-80.2358779907227,4.47523307800293,2.0,608.406494140625,2.87701010704041,478.929138183594,0.0,3.58146524429321,7.99683284759521,3.78698224852071,68.14,-11.4637393951416,0.0,2.04485034942627,281.326812744141,0.0444427616894245,0.534788191318512,1.65869188308716,311.624237060547,0.0,0.739859580993652,15.9949178695679,22.4231376647949,0.0,0.421097666025162,0.0,0.188798874616623,11.0,0.0,44.5610008239746,9.83886337280273,70.064208984375
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,280.038391113281,492.779418945312,2.0,0.388132989406586,11.9945430755615,340.658508300781,46.1829452514648,21.6972217559814,9.06374835968018,0.0,0.4705,0.0,16.6308193206787,0.0,0.573776125907898,1.0,0.745739877223969,-1.55309998989105,0.221707463264465,30.3871765136719,2.0,0.703365445137024,3.40919971466064,3.0,0.691300213336945,4.0,73.86669921875,2.38110160827637,1.0,0.840946555137634,0.320334553718567,125.050994873047,0.0535615645349026,-0.253942877054214,1.0,0.12629446387291,0.173949792981148,1.95502305030823,-152.120880126953,-0.107535518705845,0.0,3.19790649414062,-24.4857215881348,6.98155975341797,6.0,4.05203819274902,0.817653357982635,0.0567683950066566,3.72411274909973,6.0,0.268401712179184,2.55646896362305,0.340382039546967,0.0,0.0,1.30968379974365,0.0,0.0488361045718193,1.77726233005524,0.0,1.17343592643738,4.02216053009033,0.447213590145111,0.627199828624725,0.0,1.77514791488647,1.04004192352295,4.73412227630615,0.302488088607788,0.153810679912567,8.4010591506958,1.0,0.0,0.147017642855644,2.0,133.0,5.6038384437561,0.0,113.440582275391,137.997146606445,0.308699756860733,0.452784150838852,8.78931427001953,-1.27699995040894,0.117851130664349,0.398379147052765,0.0441941730678082,-0.3755242228508,0.219416096806526,328.070007324219,18.0,0.0562950782477856,84.2300033569336,-0.0604452304542065,0.329943060874939,0.182346656918526,45.8817,0.0619459673762321,3.20884418487549,15.9343976974487,2.39884114265442,0.250279664993286,2.00685381889343,0.142857142857143,16.5753059387207,764.899475097656,22.3229007720947,0.674534440040588,5.0,50.6568336486816,0.25,21.5998039245605,1.35000002384186,21.0,0.0,4.02216066481994,-61.6225547790527,5.33512830734253,2.0,1052.49780273438,4.75503921508789,900.181640625,0.219821989536285,2.62074136734009,18.3226222991943,1.77514792899408,87.13,-9.91890621185303,0.0,3.82666730880737,331.222686767578,0.0474201142787933,0.5811687707901,2.72473883628845,655.017700195312,0.0,1.70034193992615,15.9949188232422,23.2963447570801,2.0,1.08760070800781,1.0,0.285540342330933,11.0,1.0,45.6244010925293,14.3236560821533,154.987396240234
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,365.308807373047,1380.44775390625,4.0,0.450255900621414,,792.109008789062,79.3842391967773,31.81715965271,,0.111111111938953,1.4918,0.0,57.0751190185547,0.0,1.37897574901581,1.0,1.73463225364685,-0.254099994897842,0.155796647071838,137.461563110352,4.0,2.08953762054443,,5.0,0.573805868625641,2.0,160.145401000977,7.68827152252197,0.0,1.2441987991333,0.746505558490753,271.333038330078,0.0499765463173389,-0.285902768373489,4.0,0.126748040318489,-0.0137495622038841,4.72995758056641,-588.338745117188,-0.358891546726227,1.0,6.78565692901611,-47.5670776367188,13.0786542892456,5.0,9.65364742279053,0.74845290184021,0.40580952167511,7.28076982498169,6.0,0.726524353027344,5.50932645797729,0.415713310241699,0.0,0.0,1.44008278846741,0.795638740062714,0.115050777792931,3.80561757087708,0.0,2.55776834487915,8.34714031219482,1.38000857830048,1.70460772514343,2.0,4.46597480773926,1.97465336322784,0.656168341636658,0.92842161655426,,14.2350568771362,4.0,0.0,0.524735271930695,4.0,574.0,8.34631443023682,1.0,232.570877075195,504.289733886719,0.426194161176682,0.78923887014389,20.2561340332031,2.17000007629395,0.117851130664349,2.08210563659668,0.0340206921100616,-0.924128353595734,0.264777004718781,921.090026855469,40.0,0.0763120427727699,,-0.0747155994176865,0.550861835479736,0.251547068357468,88.459,0.127887472510338,0.0,30.7267780303955,3.80663704872131,0.18974082171917,0.534522473812103,0.148148148148148,30.7645034790039,1727.84191894531,45.4483299255371,2.07798218727112,4.0,172.741958618164,5.98351621627808,47.0299873352051,2.23000001907349,37.0,0.0,8.34714003944773,-374.561065673828,11.2472867965698,0.0,2452.73608398438,9.15330028533936,2449.11645507812,0.611664891242981,15.4732446670532,43.2504653930664,4.46597462514418,133.98,-30.2831916809082,0.0,7.35732412338257,476.496429443359,0.146266058087349,0.574113547801971,5.84061431884766,2064.31567382812,0.0,3.96495199203491,,44.2735176086426,3.0,2.62149906158447,0.0,0.267412841320038,20.0,0.0,44.3172988891602,21.5064830780029,93.9757843017578
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,248.327911376953,170.486755371094,1.0,0.421209961175919,11.9989995956421,127.169784545898,29.4068012237549,17.159948348999,6.81850528717041,0.0,1.2465,0.0,6.51901149749756,0.0,0.228824555873871,2.0,0.0707106813788414,-0.125900000333786,0.520833790302277,13.1211957931519,0.0,0.0,3.80328798294067,0.0,0.745921730995178,6.0,78.6277542114258,0.0,1.0,0.381989717483521,0.0238622296601534,84.5862426757812,0.0515446625649929,0.00603731954470277,0.0,0.483215779066086,-0.0113967172801495,0.577350258827209,-43.3169784545898,-0.00616778479889035,1.0,0.288675129413605,-12.2468528747559,4.10153388977051,2.0,0.0,0.763819754123688,-0.000403932470362633,1.98426699638367,2.0,0.15811388194561,1.18882751464844,0.399999469518661,0.0,0.0,1.4552206993103,0.0,0.0,0.682377934455872,0.333333343267441,0.0707106813788414,3.20000004768372,1.41421353816986,0.0,1.0,3.0,1.41421353816986,16.6868495941162,0.0,0.0421749949455261,5.02223443984985,0.0,0.0,0.0,1.0,29.0,3.06137943267822,0.0,82.671875,42.3366203308105,0.254078239202499,22.5125560760498,5.71278953552246,0.680999994277954,0.0,0.313233941793442,0.0,-0.130114555358887,0.0,166.020004272461,4.0,0.0,32.5900001525879,-0.0367868207395077,0.0,0.236180275678635,25.1865,0.0,0.0,7.13445711135864,1.64762091636658,0.207173928618431,0.0,0.2,5.719651222229,168.299468994141,5.66446256637573,0.288675129413605,0.0,28.1599578857422,0.0,4.8303689956665,1.67999994754791,15.0,0.0,3.2,-14.4208345413208,1.92166829109192,0.0,157.388046264648,1.39384686946869,99.636474609375,0.0,1.0,1.33209192752838,3.0,32.59,-4.07715082168579,1.0,0.288675129413605,254.286407470703,0.0623694397509098,0.634011268615723,0.0,19.2929401397705,0.0,0.0,16.0009727478027,14.9431371688843,0.0,0.0,0.0,0.32806533575058,3.0,1.0,24.7532005310059,9.83886337280273,163.741668701172
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,247.693176269531,447.907196044922,3.0,0.423635393381119,11.9962692260742,299.202972412109,40.0374565124512,17.0274467468262,9.01569557189941,0.0,1.9687,0.0,19.1004428863525,1.0,0.380551904439926,1.0,0.477492660284042,0.878000020980835,0.285560727119446,30.5040054321289,1.0,0.459032356739044,5.01782417297363,2.0,0.668002128601074,3.0,88.8214645385742,2.38110160827637,1.0,0.806918561458588,0.244370818138123,123.103797912598,0.0459212139248848,-0.117517873644829,0.0,0.18167807161808,-0.00101930182427168,1.43877148628235,-148.704223632812,-0.0862112641334534,1.0,2.21943998336792,-23.0100078582764,6.87196969985962,3.0,2.64912605285645,0.760457932949066,0.127139896154404,3.75086307525635,3.0,0.186996042728424,2.27777886390686,0.173862904310226,0.0,0.0,1.12866771221161,0.25,0.0331477746367455,1.4420211315155,0.0,0.943641483783722,4.88888883590698,1.39104044437408,0.557740330696106,1.0,2.77777767181396,0.766309440135956,1.07348275184631,0.215496212244034,0.189774960279465,8.94051361083984,4.0,0.0,0.0779455080628395,3.0,112.0,5.61962556838989,1.0,91.843879699707,110.943557739258,0.331997841596603,4.32454204559326,6.31372594833374,1.62899994850159,0.0,0.137689858675003,0.0,-0.401039481163025,0.0833333358168602,397.029998779297,15.0,0.0277777779847383,53.310001373291,-0.0620555393397808,0.107038088142872,0.239542037248611,47.0685,0.0252291187644005,0.0,13.9089260101318,3.18319845199585,0.221418008208275,0.0,0.25,13.1624612808228,638.148132324219,17.0480194091797,0.636082768440247,2.0,45.6465148925781,4.50879764556885,16.9928302764893,2.11999988555908,23.0,0.0,4.88888888888889,-55.1390762329102,4.74108362197876,0.0,799.304443359375,3.48364186286926,747.610229492188,0.20412415266037,6.5518536567688,15.6565818786621,2.77777777777778,53.31,-8.5320405960083,0.0,2.84321355819702,281.975524902344,0.0154006648808718,0.531169414520264,2.00118160247803,533.525817871094,0.0,1.02576541900635,15.9982604980469,25.8787231445312,0.0,0.440898448228836,0.0,0.356041997671127,10.0,0.0,49.1493988037109,13.941276550293,124.589378356934
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,324.934997558594,388.471435546875,2.0,0.492330223321915,11.9944725036621,319.564453125,30.2082939147949,15.4408407211304,8.79600811004639,0.0,0.5734,0.0,18.1282901763916,1.0,0.566248655319214,2.0,0.67358535528183,0.134100005030632,0.320646792650223,32.9006538391113,1.0,0.678319931030273,4.54083251953125,0.0,0.822620213031769,4.0,56.542106628418,1.0,3.0,0.809023857116699,0.376165568828583,70.0650253295898,0.039090733975172,-0.267198204994202,1.0,0.294728338718414,0.122123941779137,1.43842041492462,-68.9069900512695,-0.126084014773369,0.0,1.82261753082275,-14.7674522399902,6.96238088607788,2.0,2.19912981987,0.8568554520607,0.18632735311985,3.69664263725281,2.0,0.3673355281353,2.74740242958069,0.38906255364418,0.0,0.0,1.39359140396118,0.5,0.0170103460550308,1.78940272331238,0.16666667163372,1.17254662513733,4.13265323638916,2.27918553352356,0.717824399471283,2.0,2.5,1.3731781244278,3.16868472099304,0.312392085790634,0.289889454841614,9.03614521026611,0.0,0.0,0.0929336994886398,2.0,101.0,6.30536842346191,1.0,128.349334716797,126.227966308594,0.177379801869392,1.77961122989655,6.0991325378418,0.172000005841255,0.0,0.388377875089645,0.0,-0.174448058009148,0.0833333358168602,466.029998779297,13.0,0.0456435456871986,,-0.0373859517276287,0.131445854902267,0.143144562840462,40.9559,0.0684653222560883,0.0,12.9089260101318,2.34239888191223,0.273345530033112,0.0,0.181818181818182,12.4948320388794,591.317565917969,15.7710237503052,0.6910440325737,3.0,27.675687789917,3.53277564048767,14.9928302764893,2.00999999046326,24.0,0.0,4.13265306122449,-27.21826171875,4.41738939285278,0.0,735.8369140625,3.42564511299133,624.479797363281,0.117851130664349,3.94154000282288,10.7711162567139,2.5,30.74,-5.83314371109009,1.0,2.33118844032288,338.457916259766,0.0429804809391499,0.512198626995087,1.68361985683441,377.978912353516,0.0,0.810840666294098,15.9959192276001,25.4523086547852,1.0,0.376645386219025,1.0,0.259225457906723,5.0,0.0,42.0176010131836,19.0656909942627,254.869964599609
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,290.796691894531,343.033569335938,2.0,0.380241632461548,11.9984741210938,236.997802734375,40.9900894165039,19.2150115966797,9.96507358551025,0.0,1.8992,0.0,17.9064979553223,0.0,0.626533687114716,1.0,0.567628145217896,0.0834000036120415,0.359598189592361,35.6682548522949,2.0,0.567660868167877,5.57255744934082,2.0,0.690888106822968,2.0,50.7170867919922,1.65096366405487,1.0,0.563070237636566,0.118569627404213,130.106048583984,0.0456519052386284,-0.0509822368621826,0.0,0.230515018105507,-0.00488124089315534,1.4851268529892,-106.035758972168,0.0150541979819536,0.0,1.61731803417206,-21.7750778198242,7.22801208496094,3.0,1.99326038360596,0.879504024982452,-0.0526616796851158,3.91264510154724,3.0,0.342325538396835,2.68522787094116,0.354657560586929,0.0,0.0,1.29842245578766,0.0,0.0559016987681389,1.71044015884399,0.0,0.957914292812347,4.13265323638916,1.43721640110016,0.611454904079437,1.0,2.5,0.877205312252045,11.6607360839844,0.288109511137009,0.138115152716637,8.63540077209473,3.0,0.0,0.107496738433838,2.0,101.0,5.83436679840088,1.0,122.397117614746,99.7530212402344,0.309111922979355,5.4564266204834,8.08765029907227,0.745999991893768,0.0,0.770273566246033,0.0,-0.251924604177475,0.0833333358168602,331.029998779297,13.0,0.0215165745466948,75.5400009155273,-0.0517342276871204,0.107038088142872,0.120495982468128,49.4297,0.0259728021919727,0.0,17.847728729248,2.03076004981995,0.25672522187233,0.0,0.181818181818182,13.1683406829834,738.35546875,18.4479904174805,0.70412415266037,2.0,54.7619895935059,2.62074136734009,17.0043106079102,2.00999999046326,21.0,0.0,4.13265306122449,-44.6307411193848,4.44497632980347,0.0,908.342224121094,3.34352946281433,791.508361816406,0.16666667163372,6.4474196434021,12.8381261825562,2.5,75.54,-9.16518974304199,1.0,2.30885934829712,370.185638427734,0.0891995131969452,0.563523292541504,1.78176558017731,507.843444824219,0.0,0.893471002578735,31.972677230835,25.8479309082031,1.0,0.454638779163361,0.0,0.235166862607002,8.0,0.0,50.5564002990723,14.5320701599121,160.690628051758
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,225.547409057617,408.889221191406,3.0,0.568137586116791,11.8500003814697,191.711212158203,33.2608757019043,15.0618352890015,9.02811431884766,0.0,3.8281,0.0,23.5644454956055,0.0,0.392278760671616,0.0,0.454688489437103,1.02269995212555,0.30444672703743,41.7640762329102,0.0,0.462386935949326,3.40496802330017,3.0,0.468858569860458,2.0,11.4569959640503,0.965489387512207,0.0,0.398521304130554,0.073395237326622,255.508972167969,0.0313099175691605,-0.00834529846906662,1.0,0.157541796565056,-0.0181333404034376,1.30585181713104,-217.177993774414,-0.00537424627691507,0.0,1.79898548126221,-18.1990394592285,8.05161476135254,3.0,2.14255714416504,0.976183652877808,-0.0232508424669504,4.63823175430298,2.0,0.241202265024185,3.12918663024902,0.449609130620956,0.0,0.0,1.57339382171631,0.0,0.0,2.03517818450928,0.0,1.29377436637878,5.91499996185303,0.0,0.855744063854218,0.0,3.5,0.0,3.48804473876953,0.347172290086746,0.107915632426739,11.6298875808716,9.0,0.0,0.18889881670475,3.0,240.0,9.1268835067749,0.0,108.501014709473,92.2238998413086,0.531141400337219,2.04578161239624,7.24559211730957,1.54799997806549,0.0,0.331483572721481,0.0,-0.451460599899292,0.185395404696465,466.029998779297,18.0,0.0598527938127518,41.4599990844727,-0.0378314070403576,0.19001992046833,0.0238163266330957,61.6217,0.0423489958047867,0.200000002980232,16.4944458007812,2.17151999473572,0.338583767414093,0.0,0.1875,17.0520210266113,907.79736328125,21.3292026519775,0.61237245798111,1.0,122.914222717285,11.3306121826172,19.6612949371338,2.45000004768372,25.0,0.0,5.915,-104.47486114502,6.0347375869751,1.0,1140.24304199219,4.93508815765381,998.515747070312,0.0,10.1704950332642,14.1627397537231,3.5,41.46,-8.75476360321045,0.0,3.76968121528625,469.599365234375,0.0285027343779802,0.555647015571594,3.02161502838135,713.195434570312,0.0,1.68752896785736,15.9949188232422,30.7899303436279,0.0,1.10703253746033,0.0,0.186718925833702,15.0,1.0,64.6376037597656,12.55006980896,-29.9615650177002
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,202.90608215332,300.335021972656,0.0,0.576745331287384,11.9935512542725,167.784027099609,41.6003646850586,17.8500499725342,8.60813617706299,0.0,1.5044,1.0,8.26956272125244,0.0,0.48582935333252,0.0,0.461769163608551,-0.621299982070923,0.364190459251404,14.1987581253052,0.0,0.50458174943924,5.80192375183105,3.0,0.558656215667725,0.0,42.7943840026855,1.65096366405487,0.0,0.461955517530441,0.0605827607214451,160.297775268555,0.0491460934281349,-0.0120040671899915,0.0,0.150138646364212,-0.0129032032564282,1.47827804088593,-132.551010131836,-0.00937795545905828,0.0,1.55802857875824,-23.7503147125244,5.5206446647644,2.0,2.07593297958374,0.882175326347351,-0.00886305514723063,2.88233089447021,2.0,0.355648905038834,2.20967483520508,0.387011885643005,0.0,0.0,1.48211443424225,0.0,0.0277777779847383,1.28393113613129,0.0,0.726155757904053,2.72222232818604,0.0,0.444296807050705,0.0,1.70414197444916,0.0,7.75511074066162,0.13738726079464,0.0744823962450027,5.80497264862061,3.0,0.0,0.00801875349134207,0.0,67.0,3.34071946144104,0.0,73.6962661743164,60.9398040771484,0.441343814134598,2.46113848686218,6.48320722579956,0.409000009298325,0.0,0.0151830138638616,0.0,-0.364949345588684,0.0680413842201233,184.029998779297,10.0,0.0240562614053488,52.0400009155273,-0.0653911381959915,0.20412415266037,0.117824696004391,40.2768,0.0550550147891045,0.0,17.4327297210693,2.44907021522522,0.18161952495575,0.0,0.0,11.2841081619263,538.678894042969,16.5682163238525,0.760079681873322,2.0,58.2207679748535,1.65096366405487,14.9282035827637,1.78999996185303,16.0,0.0,2.72222222222222,-48.1430358886719,3.87279200553894,0.0,672.976928710938,2.86036610603333,512.916015625,0.16666667163372,5.85380077362061,8.72638034820557,1.70414201183432,52.04,-8.62620544433594,0.0,1.81676292419434,320.409454345703,0.00261551863513887,0.518357217311859,1.33160018920898,180.876937866211,1.0,0.504473328590393,34.9688529968262,19.607551574707,0.0,0.0680413842201233,0.0,0.421891778707504,8.0,0.0,42.771598815918,6.75244903564453,42.6083068847656
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,238.016357421875,172.20475769043,3.0,0.398395925760269,11.9989995956421,113.734443664551,19.4130344390869,6.72451400756836,7.84538078308105,0.0,2.4902,0.0,11.5717620849609,0.0,0.27824130654335,2.0,0.297906488180161,-0.499000012874603,0.265893131494522,23.4601402282715,0.0,0.158441662788391,3.63411474227905,0.0,0.660460531711578,9.0,0.0,0.0,2.0,0.315596431493759,0.0521444082260132,122.36302947998,0.0186595413833857,-0.00174343504477292,2.0,0.208365708589554,-0.00744068343192339,1.08925569057465,-58.4703140258789,-0.0075646466575563,0.0,1.20710682868958,-12.6885204315186,5.75527381896973,2.0,0.804737865924835,1.0,-0.00805394724011421,3.05344557762146,0.0,0.12855489552021,1.71437311172485,0.475629150867462,0.0,0.0,1.44939589500427,0.0,0.0152145158499479,1.0364955663681,0.200000002980232,0.583597242832184,4.83950614929199,2.80396580696106,0.218873172998428,1.0,3.55555558204651,0.81649661064148,9.91975784301758,0.0,0.190624639391899,7.20221567153931,0.0,0.0,0.0,3.0,63.0,5.12138223648071,0.0,85.7761840820312,40.987548828125,0.339539498090744,0.31453537940979,2.4233763217926,2.0699999332428,0.0,0.631212472915649,0.0,-0.162246555089951,0.0,289.029998779297,9.0,0.0,34.1399993896484,-0.0352087840437889,0.0,0.0,37.827,0.0,0.0,10.9089260101318,1.44962084293365,0.2833132147789,0.0,0.375,9.27311706542969,321.606689453125,10.7710237503052,0.5,0.0,44.0971145629883,1.65096366405487,10.660737991333,1.78999996185303,20.0,0.0,4.83950617283951,-21.071496963501,3.20102000236511,0.0,337.726470947266,2.12665247917175,301.876861572266,0.16666667163372,2.38110160827637,8.494553565979,3.55555555555556,45.82,-4.57268095016479,2.0,1.37965285778046,360.37939453125,0.0876414328813553,0.575370848178864,0.537457466125488,191.92448425293,0.0,0.0,16.0168704986572,20.5987224578857,0.0,0.0,0.0,0.201274290680885,5.0,0.0,30.1527004241943,13.2812767028809,115.6533203125
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,216.248092651367,218.043212890625,1.0,0.526199638843536,11.9970207214355,165.000717163086,46.6232452392578,20.1016674041748,5.44575548171997,0.0,-0.6225,0.0,2.66775417327881,1.0,0.0527046285569668,0.0,0.0,-0.641600012779236,0.515052974224091,6.59411954879761,0.0,0.0,3.65949654579163,0.0,0.756734013557434,2.0,110.287841796875,0.0,2.0,0.577400028705597,0.277053087949753,69.5169067382812,0.0703433454036713,-0.100388512015343,0.0,0.275024473667145,-0.0761098116636276,0.20412415266037,-53.0424995422363,0.0379717871546745,1.0,0.0,-26.521577835083,2.84702563285828,2.0,0.0,0.614061057567596,0.0,1.65710175037384,2.0,0.117851130664349,1.13791596889496,0.435208112001419,0.0,0.0,1.51759850978851,0.333333343267441,0.0,0.439337313175201,0.0,0.105409257113934,1.0,0.0,0.0,0.0,0.639999985694885,0.0,17.9097785949707,0.0,0.10469364374876,3.32119536399841,0.0,0.0,0.0,1.0,25.0,2.25872492790222,0.0,61.7961387634277,47.1514282226562,0.243266001343727,11.213005065918,5.7443528175354,-0.861999988555908,0.0,0.411713689565659,0.0,-0.185615807771683,0.0,101.019996643066,2.0,0.0,32.7599983215332,-0.0928090438246727,0.0,0.385938942432404,16.8258,0.0,0.0,6.54893827438354,0.650756776332855,0.260070472955704,0.0,0.2,5.99627590179443,114.96305847168,3.66418385505676,0.20412415266037,2.0,19.86549949646,0.5,3.10656094551086,1.57000005245209,11.0,0.0,1.0,-15.1576900482178,1.85162401199341,0.0,65.0820922851562,0.98559856414795,32.9785003662109,0.0,2.0,0.0,0.326530612244898,32.76,-7.57893848419189,1.0,0.40824830532074,175.477157592773,0.12396551668644,0.556190729141235,0.0,0.0,0.0,0.0,15.9977836608887,10.8847579956055,1.0,0.0,0.0,0.195940524339676,0.0,0.0,17.0060005187988,8.47524166107178,146.731185913086
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,528.335754394531,1560.59594726562,7.0,0.456032007932663,11.996636390686,1191.77709960938,52.2212829589844,21.9438323974609,12.2281122207642,0.0,4.19550000000001,0.0,80.0433120727539,2.0,2.73944330215454,4.0,3.91983461380005,-0.099200002849102,0.173713371157646,229.567855834961,2.0,5.15105819702148,4.24397087097168,0.0,0.763667941093445,7.0,111.153350830078,14.3701467514038,6.0,1.72262048721313,0.620561122894287,163.503875732422,0.0317180901765823,-0.307272553443909,2.0,0.117290712893009,0.0921952575445175,4.76005983352661,-368.818817138672,-0.183417841792107,1.0,7.66808891296387,-30.2774486541748,18.1737003326416,5.0,10.5091991424561,0.839336514472961,0.0991506651043892,11.2594976425171,5.0,1.41102302074432,9.3550271987915,0.416437387466431,0.0,0.0,1.38740420341492,1.25992107391357,0.211724609136581,6.93497276306152,0.905443370342255,5.06989574432373,10.5433883666992,6.32910251617432,3.79962778091431,3.0,6.0357141494751,8.75294589996338,2.66157174110413,2.59690475463867,0.281334728002548,15.6367073059082,0.0,0.0,1.77381491661072,7.0,609.0,6.38009214401245,1.0,365.523620605469,824.518676757812,0.236332029104233,0.0,15.1816139221191,4.57399988174438,0.0,3.96802091598511,0.0,-0.533098697662354,0.179152488708496,3677.05004882812,47.0,0.105379417538643,72.8300018310547,-0.0437636822462082,0.516591250896454,0.160663455724716,110.8378,0.245634317398071,0.0,32.8723449707031,5.28859424591064,0.0560151301324368,0.0,0.225806451612903,33.3246421813965,2457.00122070312,48.8698577880859,2.3577835559845,5.0,113.118461608887,7.78499889373779,51.6492881774902,3.54999995231628,65.0,0.0,10.5433884297521,-255.163482666016,12.8519191741943,0.0,3468.18408203125,10.1912679672241,3710.44653320312,0.419363737106323,26.1195201873779,50.8661346435547,6.03571428571429,72.83,-20.9471397399902,9.0,8.52895259857178,580.686279296875,0.253763198852539,0.514934778213501,6.49790143966675,3424.6171875,0.0,4.94518232345581,15.9997577667236,70.2545471191406,1.0,3.43841361999512,0.0,0.338216602802277,4.0,0.0,105.645500183105,45.1034507751465,364.831909179688
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,194.064361572266,561.675598144531,0.0,0.484593659639359,11.9975233078003,271.682586669922,74.2421340942383,28.4283485412598,7.48176908493042,0.0,1.4074,0.0,9.45505046844482,0.0,0.622966289520264,0.0,0.608342826366425,-1.35080003738403,0.212510630488396,15.875470161438,0.0,0.623713552951813,4.06046724319458,6.0,0.483700186014175,0.0,161.23747253418,9.1254653930664,0.0,0.677161574363708,0.349991887807846,207.143600463867,0.0708568915724754,-0.00840282440185547,0.0,0.140734255313873,-0.160521671175957,3.64273452758789,-289.993011474609,-0.0930194854736328,0.0,4.97606754302979,-45.8137855529785,5.66655826568604,2.0,7.01965713500977,0.598119974136353,0.00797213707119226,2.83327913284302,2.0,0.333319813013077,2.08327913284302,0.358776062726974,0.0,0.0,1.39707493782043,0.0,0.0724116191267967,1.33128607273102,0.0,0.670612394809723,3.3950617313385,0.0,0.332821518182755,0.0,1.5625,0.0,4.31241989135742,0.12077809125185,0.211468711495399,6.30833435058594,0.0,0.0,0.0181029047816992,0.0,102.0,3.87709903717041,0.0,77.8601684570312,109.001220703125,0.516299843788147,4.42590236663818,11.4056797027588,0.296000003814697,0.0,0.0119496015831828,0.0,-0.722799777984619,0.0370370373129845,124.059997558594,21.0,0.015625,52.0400009155273,-0.114189624786377,0.222222223877907,0.401880025863647,35.0988,0.0416649766266346,0.0,18.7281532287598,2.41928601264954,0.210949584841728,0.0,0.0,14.6595106124878,493.655242919922,23.3190212249756,1.15470051765442,2.0,83.1076583862305,0.0,32.7017288208008,1.46000003814697,16.0,0.0,3.39506172839506,-116.347503662109,5.154700756073,0.0,686.674499511719,4.97606754302979,664.532165527344,0.666666686534882,0.0,21.2149410247803,1.5625,52.04,-18.3808555603027,0.0,2.87293410301208,239.970489501953,0.00189425621647388,0.553705215454102,1.65868926048279,321.656311035156,4.0,0.829344630241394,19.0020370483398,17.6551723480225,0.0,0.222222223877907,0.0,0.383506298065186,8.0,0.0,38.5666007995605,7.86482810974121,-13.0792360305786
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,149.27978515625,255.653915405273,2.0,0.509860515594482,11.9989995956421,97.0941162109375,32.2686004638672,7.75814199447632,8.25090026855469,0.25,2.8578,,12.7795658111572,,0.642356038093567,1.0,0.643627762794495,0.548799991607666,0.194819450378418,22.1149711608887,0.0,0.635187149047852,3.59882807731628,3.0,0.37978732585907,2.0,0.0,1.65096366405487,0.0,0.247020155191422,0.115718580782413,243.78173828125,0.0197377298027277,0.00488941185176373,,0.202244848012924,-0.00726375402882695,2.49942326545715,-158.559799194336,-0.00685753207653761,,3.04623436927795,-24.5104598999023,6.75947093963623,4.0,3.673011302948,1.0,-0.0708917006850243,3.41554427146912,0.0,0.357958495616913,2.48500919342041,0.219108134508133,0.0,0.0,1.25028252601624,0.0,0.0604486875236034,1.60023438930511,0.0,0.908044517040253,4.48148155212402,1.14471423625946,0.545857548713684,0.0,2.72108840942383,1.5,8.86608219146729,0.23871710896492,0.175847336649895,7.38748788833618,3.0,0.0,0.0595029816031456,2.0,123.0,4.81993913650513,1.0,58.6761360168457,38.1639595031738,0.62021267414093,1.25934493541718,3.0494270324707,2.68199992179871,0.0,0.168454021215439,0.0,-0.403396904468536,0.0680413842201233,205.059997558594,18.0,0.0240562614053488,68.2799987792969,-0.0623578205704689,0.146608799695969,0.0,48.823,0.0455728359520435,0.0,16.8178520202637,2.39909482002258,0.239334732294083,0.0,0.153846153846154,15.5462341308594,590.211669921875,21.5420475006104,1.20511829853058,0.0,95.8212127685547,1.65096366405487,21.4876613616943,1.57000005245209,19.0,0.0,4.48148148148148,-62.3237533569336,5.70230436325073,,780.119567871094,4.09772968292236,712.9287109375,0.398974478244781,5.85380077362061,18.0132789611816,2.72108843537415,91.64,-9.63411808013916,0.0,2.92551803588867,393.0615234375,0.0228026118129492,0.521313905715942,2.08057975769043,442.694610595703,0.0,1.45856332778931,16.0169982910156,21.7287578582764,0.0,0.481853455305099,,0.324751079082489,12.0,,11.273699760437,9.0712423324585,-94.501953125
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,218.388854980469,118.499069213867,1.0,0.49645209312439,11.8900003433228,78.4208145141602,19.1923904418945,9.80870151519775,7.23342752456665,0.0,1.7485,0.0,4.83942985534668,0.0,0.144337564706802,1.0,0.0,1.8614000082016,0.274197518825531,9.99937057495117,2.0,0.0,5.24886846542358,0.0,0.661784172058105,5.0,0.0,0.0,0.0,0.237638726830482,0.00146101729478687,111.611267089844,0.0297233257442713,-0.000482969044242054,0.0,0.171055272221565,-0.000239547895034775,0.40824830532074,-40.0782623291016,-7.99172357801581e-06,0.0,0.0,-9.38368797302246,3.49156379699707,0.0,0.0,1.0,0.0,1.55047678947449,0.0,0.20412415266037,1.05047678947449,0.276903957128525,0.0,0.0,1.30973017215729,0.0,0.0,0.348461717367172,1.14471423625946,0.0,2.25,1.88988161087036,0.0,1.0,4.0,2.38110160827637,12.7363815307617,0.0,0.0612239465117455,4.42584371566772,0.0,0.0,0.0,1.0,19.0,2.78006458282471,1.0,72.0683517456055,25.8788776397705,0.338215827941895,3.80301356315613,3.23687267303467,2.34800004959106,0.0,0.18016904592514,0.0,-0.12144923210144,0.0,124.0,2.0,0.0,0.0,-0.0284354090690613,0.0,0.0,25.011,0.0,0.0,5.0,1.46561014652252,0.221107542514801,0.0,0.25,4.0,163.763259887695,4.0,0.40824830532074,0.0,36.831729888916,0.0,2.0,2.00999999046326,13.0,0.0,2.25,-13.2258310317993,1.80209517478943,0.0,144.089981079102,0.81649661064148,59.185001373291,0.0,1.0,0.0,4.0,0.0,-3.09661841392517,0.0,0.0,330.000122070312,0.0407084077596664,0.53637421131134,0.0,0.0,0.0,0.0,12.1100559234619,14.1343441009521,0.0,0.0,0.0,0.331148207187653,4.0,0.0,24.5764007568359,8.74565601348877,106.77759552002
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,331.083190917969,1020.11846923828,1.0,0.361895561218262,11.8500003814697,560.258117675781,77.9645080566406,33.4647445678711,11.2746505737305,0.0,1.9686,1.0,41.9426498413086,0.0,1.01429498195648,0.0,1.33400309085846,1.82760000228882,0.215536266565323,88.7132873535156,1.0,1.73180627822876,5.37996768951416,4.0,0.54920881986618,0.0,149.159133911133,8.80800151824951,0.0,0.929369747638702,0.37039378285408,271.753387451172,0.0555121302604675,-0.186526447534561,0.0,0.129583105444908,-0.111451342701912,3.21724486351013,-459.860382080078,0.172561839222908,2.0,4.68551349639893,-44.4997634887695,11.1189002990723,4.0,7.57643508911133,0.752571225166321,-0.0873673632740974,6.41516447067261,4.0,0.580405831336975,4.78530979156494,0.378392398357391,0.0,0.0,1.2519645690918,0.0,0.0649522319436073,3.21336913108826,0.0,2.22429800033569,6.40582704544067,0.0,1.63042032718658,2.0,3.27662110328674,0.0,5.72696685791016,0.91250216960907,0.211560651659966,12.2535314559937,8.0,0.0,0.525207579135895,1.0,277.0,6.89964723587036,2.0,199.589065551758,337.744079589844,0.450791150331497,4.29996538162231,20.1737728118896,1.48300004005432,0.0,1.20613121986389,0.0,-0.762827575206757,0.170103460550308,709.049987792969,35.0,0.0561312772333622,65.1800003051758,-0.073817290365696,0.214363172650337,0.24742878973484,73.646,0.0661011636257172,0.333333343267441,29.98166847229,4.14775323867798,0.172305628657341,0.0,0.0454545454545455,25.2806625366211,1713.59143066406,37.671703338623,1.36557853221893,4.0,163.822891235352,8.66304111480713,42.9723434448242,2.55999994277954,31.0,0.0,6.40582726326743,-277.220672607422,8.83007526397705,0.0,2407.62182617188,7.40545177459717,2721.72509765625,0.358304977416992,17.0809097290039,37.893138885498,3.27662105889352,65.18,-26.8260860443115,0.0,5.95521259307861,453.677459716797,0.0984313115477562,0.511676549911499,5.36437368392944,2281.57885742188,1.0,3.69098973274231,34.9688529968262,39.7187232971191,1.0,2.66987681388855,0.0,0.338494509458542,17.0,2.0,84.3552017211914,15.0852766036987,59.3297882080078
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,260.081207275391,186.800384521484,0.0,0.601470232009888,11.9946517944336,165.794876098633,20.7557716369629,12.2975149154663,7.11350584030151,0.0,0.7181,0.0,5.01832342147827,0.0,0.20412415266037,1.0,0.216506347060204,-0.344300001859665,0.471505552530289,10.9964208602905,0.0,0.0,5.49149465560913,0.0,0.887551069259644,0.0,27.479118347168,0.0,2.0,0.565790295600891,0.126900359988213,32.9511833190918,0.041966401040554,-0.0846203714609146,0.0,0.193905726075172,0.0128357857465744,0.40824830532074,-21.0055065155029,0.00833440199494362,0.0,0.433012694120407,-8.45825576782227,3.99156379699707,1.0,0.0,0.906224966049194,0.0,2.36180734634399,1.0,0.144337564706802,1.62993609905243,0.368219345808029,0.0,0.0,1.55728542804718,0.0,0.0,1.02604758739471,0.0,0.649519026279449,1.63265311717987,0.666666686534882,0.144337564706802,0.0,0.979591846466064,1.0,6.88794469833374,0.0,0.0551623143255711,4.40127944946289,0.0,0.0,0.0,0.0,29.0,2.82002735137939,0.0,76.2122116088867,48.5832672119141,0.112448953092098,3.35875058174133,3.60356998443604,-0.174999997019768,0.144337564706802,0.533839046955109,0.0721687823534012,-0.0716832280158997,0.144337564706802,226.020004272461,2.0,0.0721687823534012,25.7800006866455,-0.0288645774126053,0.0,0.0937750190496445,23.3247,0.0,0.5,6.71997594833374,1.04741287231445,0.230546772480011,0.0,0.0,6.66474103927612,249.101669311523,8.02472877502441,0.288675129413605,2.0,9.65576362609863,1.0,2.0,1.67999994754791,16.0,0.0,1.63265306122449,-6.15529346466064,2.38962864875793,2.0,279.905395507812,1.64384686946869,68.8050308227539,0.0,1.0,0.0,0.979591836734694,28.68,-2.4785430431366,0.0,1.12993609905243,265.553253173828,0.121291793882847,0.587595820426941,0.288675129413605,0.0,0.0,0.0,14.0082683563232,15.9079303741455,1.0,0.0,0.0,0.23797918856144,0.0,0.0,24.4801998138428,12.2520704269409,227.130020141602
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,411.057769775391,723.364562988281,4.0,0.299653768539429,11.9943561553955,560.080200195312,38.9736671447754,20.4979877471924,10.8809442520142,0.0,2.6283,0.0,39.5025367736816,1.0,0.864102184772491,1.0,1.33257591724396,-0.24889999628067,0.233708947896957,87.141471862793,1.0,1.63378167152405,4.89371013641357,1.0,0.774271070957184,5.0,52.4442329406738,4.24264049530029,4.0,1.05497074127197,0.349337607622147,119.838691711426,0.0386101417243481,-0.201580375432968,1.0,0.198366895318031,0.0535271354019642,1.8681206703186,-163.284301757812,-0.10970252007246,0.0,3.36159896850586,-18.4756774902344,10.186375617981,2.0,4.75333595275879,0.901215672492981,0.15883906185627,6.18834066390991,2.0,0.34552201628685,4.46791315078735,0.519973039627075,0.0,0.0,1.27572524547577,0.5,0.0711294487118721,3.36460781097412,0.0,2.48328709602356,6.80529308319092,1.54030930995941,1.79604709148407,1.0,3.48444437980652,1.27788615226746,2.94850397109985,0.84502524137497,0.270336866378784,11.783031463623,5.0,0.0,0.519906163215637,4.0,218.0,6.66026639938354,1.0,218.229110717773,297.344604492188,0.225728943943977,0.411732524633408,10.8823089599609,2.30900001525879,0.0,1.47642743587494,0.0,-0.30756339430809,0.20412415266037,1097.03002929688,24.0,0.10424380004406,,-0.0348009057343006,0.117851130664349,0.0987842977046967,65.2496,0.0601851865649223,0.0,18.9089260101318,3.64633822441101,0.173931613564491,0.0,0.222222222222222,19.3286457061768,1203.17687988281,24.9372081756592,0.68014669418335,3.0,63.6219367980957,11.120777130127,26.1590156555176,2.67000007629395,36.0,0.0,6.80529300567108,-86.6870651245117,6.75906276702881,1.0,1579.63537597656,5.68933820724487,1601.21801757812,0.189678534865379,12.4115562438965,27.4318542480469,3.48444444444444,42.91,-9.80867195129395,4.0,4.62443065643311,478.452209472656,0.125301152467728,0.45609837770462,3.68870615959167,1420.56274414062,0.0,1.93473386764526,15.9959230422974,40.0130653381348,1.0,1.33747947216034,0.0,0.309456706047058,6.0,0.0,65.4906005859375,24.3049335479736,291.219055175781
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,215.309188842773,545.702941894531,4.0,0.429210275411606,11.9985990524292,271.049957275391,51.7893981933594,18.122730255127,8.39773941040039,0.0,2.6804,2.0,16.2696361541748,3.0,0.504617691040039,2.0,0.386088639497757,1.03320002555847,0.227560520172119,33.4800148010254,2.0,0.272350877523422,3.13474416732788,0.0,0.496698766946793,11.0,78.2107620239258,0.0,0.0,0.625287652015686,0.62253075838089,218.171234130859,0.0418074950575829,-0.606948912143707,1.0,0.363705605268478,0.545852959156036,2.12078189849854,-274.652954101562,-0.253500878810883,0.0,1.92951393127441,-33.6666679382324,7.6492862701416,4.0,1.3216780424118,0.819574892520905,-0.153742998838425,3.57076072692871,4.0,0.553819298744202,2.79270768165588,0.370052397251129,0.0186432246118784,0.0,1.24898684024811,1.5,0.0,1.21125984191895,0.25,0.517270445823669,4.79289960861206,0.5,0.284269422292709,1.0,4.44444465637207,0.400000005960464,4.49110078811646,0.146458253264427,0.457887351512909,7.50494956970215,0.0,0.0,0.0,4.0,94.0,4.14413452148438,0.0,93.3323135375977,117.494850158691,0.50330126285553,1.442587018013,7.85584878921509,1.20700001716614,0.0,0.986288189888,0.0,-0.633599460124969,0.0,179.070007324219,12.0,0.0,54.5699996948242,-0.0776659548282623,0.0,0.180425122380257,42.4985,0.0,0.0,35.1737976074219,2.3745265007019,0.164140164852142,0.0,0.4,24.6407566070557,340.519897460938,34.3316535949707,1.33502495288849,4.0,94.5729522705078,0.0,22.4316387176514,1.12999999523163,18.0,0.176776692271233,4.79289940828402,-119.056678771973,4.45028877258301,0.0,375.244720458984,3.03234791755676,310.168304443359,0.0,1.0,22.2203903198242,4.44444444444444,54.57,-14.5938415527344,0.0,1.24069023132324,355.269653320312,0.131418362259865,0.449724227190018,0.901047587394714,243.106704711914,2.0,0.40824830532074,34.970157623291,22.9055519104004,0.0,0.0,0.0,0.316394746303558,7.0,0.0,42.2757987976074,22.6784496307373,-2.86204814910889
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,201.661651611328,451.313873291016,2.0,0.605734884738922,11.9963550567627,243.85888671875,51.03125,14.1133518218994,11.7190961837769,0.0,0.5437,0.0,9.83784484863281,2.0,1.12669742107391,1.0,0.96075040102005,0.757499992847443,0.324988603591919,20.0941963195801,0.0,1.11569237709045,4.20426750183105,0.0,0.54033100605011,3.0,103.611778259277,1.65096366405487,2.0,0.653394043445587,0.448450475931168,171.557067871094,0.0378152318298817,-0.232230767607689,0.0,0.173536017537117,-0.0793997123837471,1.4851268529892,-207.454986572266,0.088327907025814,1.0,1.58329737186432,-36.9179000854492,7.94543743133545,3.0,1.59039437770844,0.722383201122284,0.0226432234048843,4.50303983688354,3.0,1.01856088638306,4.28472709655762,0.489134341478348,0.0,0.0,1.57949662208557,0.577350258827209,0.140859037637711,1.93882322311401,0.0,1.18412029743195,3.40828394889832,0.447213590145111,0.802286446094513,0.0,1.99111115932465,1.5,15.2249794006348,0.429510623216629,0.170067086815834,6.04571723937988,0.0,0.0,0.0621117502450943,2.0,89.0,3.68746852874756,0.0,75.2639007568359,91.0126953125,0.45966899394989,3.9694972038269,5.26736688613892,0.722000002861023,0.117851130664349,0.680669069290161,0.039283711463213,-0.555853664875031,0.151374712586403,351.040008544922,10.0,0.050458237528801,38.689998626709,-0.0989175960421562,0.267528623342514,0.277616798877716,45.1808,0.108646027743816,0.0,122.962066650391,1.67757987976074,0.20744800567627,0.0,0.2,21.2263793945312,689.927185058594,34.8988609313965,0.70412415266037,3.0,64.0283050537109,0.5,38.2523918151855,1.67999994754791,21.0,0.0,3.40828402366864,-77.4260864257812,4.09142303466797,0.0,836.4453125,3.10194778442383,590.442687988281,0.16666667163372,2.94168281555176,27.2384014129639,1.99111111111111,38.69,-13.778450012207,2.0,2.08992266654968,269.60693359375,0.112586975097656,0.484627455472946,1.28006839752197,391.256774902344,1.0,0.835406422615051,126.904472351074,25.6507225036621,1.0,0.136082768440247,0.0,0.277482330799103,0.0,0.0,45.0453987121582,19.4472770690918,30.1045818328857
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,222.418640136719,494.186340332031,1.0,0.405407547950745,11.9968357086182,321.177307128906,61.5680732727051,19.6459579467773,7.39882612228394,0.0,-0.1623,0.0,8.50777053833008,1.0,0.478354722261429,0.0,0.445083528757095,-1.48800003528595,0.272417098283768,17.9598083496094,0.0,0.467351496219635,4.14775705337524,0.0,0.649911284446716,2.0,163.23616027832,1.65096366405487,3.0,0.938485860824585,0.506349146366119,119.810585021973,0.0574058443307877,-0.115065477788448,1.0,0.146140590310097,-0.268433809280396,1.5738000869751,-173.009048461914,0.139335572719574,2.0,1.63432478904724,-41.9221153259277,5.48694467544556,3.0,2.11185693740845,0.52302098274231,-0.0224897805601358,3.16990160942078,4.0,0.292471557855606,2.32415080070496,0.394697308540344,0.0,0.0,1.36169731616974,0.908560276031494,0.0263523142784834,1.49394929409027,0.0,0.856784701347351,3.40828394889832,0.0,0.554460108280182,1.0,1.99111115932465,0.0,8.26240825653076,0.192049995064735,0.166036695241928,5.48638772964478,0.0,0.0,0.0339391753077507,1.0,88.0,3.2359733581543,0.0,76.1181564331055,109.91625213623,0.350088685750961,1.80074155330658,6.72342109680176,-1.56200003623962,0.0,0.923707067966461,0.0,-0.50553560256958,0.0680413842201233,310.040008544922,12.0,0.0340206921100616,66.7600021362305,-0.12249717861414,0.184195280075073,0.476979047060013,32.5656,0.0531596653163433,0.0,13.0978765487671,1.32670748233795,0.192363917827606,0.0,0.1,11.6604595184326,416.224792480469,15.6567354202271,0.675528645515442,4.0,41.0026817321777,1.14471423625946,15.9838666915894,1.67999994754791,20.0,0.0,3.40828402366864,-59.2087554931641,4.04189395904541,0.0,519.536376953125,3.28412985801697,422.097106933594,0.16666667163372,5.41988611221313,8.10283660888672,1.99111111111111,70.67,-14.3469724655151,3.0,2.02984499931335,178.993057250977,0.16836342215538,0.561592519283295,1.56730246543884,185.882354736328,0.0,0.786590874195099,15.9989624023438,20.4359302520752,1.0,0.232307806611061,0.0,0.241818010807037,1.0,0.0,32.7886009216309,13.8060703277588,102.608055114746
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,281.151794433594,669.172790527344,2.0,0.442028343677521,11.8500003814697,448.911834716797,48.6653747558594,20.2261142730713,11.9546918869019,0.0,1.0897,0.0,23.7218265533447,0.0,1.4493944644928,1.0,2.14442944526672,-0.0487999990582466,0.217442318797112,51.6620292663574,2.0,1.9278998374939,5.91479682922363,1.0,0.670845925807953,2.0,115.748672485352,1.5,2.0,1.07113194465637,0.32059434056282,137.948608398438,0.048260785639286,-0.212544590234756,0.0,0.13725620508194,0.159972921013832,3.47784781455994,-220.260955810547,-0.221301794052124,2.0,6.60510015487671,-28.4392585754395,9.08981895446777,4.0,7.6841197013855,0.723816335201263,0.114645019173622,5.24822664260864,4.0,0.510998368263245,3.72977161407471,0.341839164495468,0.0441941730678082,0.0,1.212247133255,0.0,0.175469577312469,3.00131630897522,0.0,2.04045033454895,5.10416650772095,1.82960724830627,1.1406843662262,2.0,2.07999992370605,1.0,7.25142955780029,0.505922913551331,0.157225295901299,8.94114589691162,5.0,0.5,0.262227296829224,2.0,182.0,4.87368011474609,1.0,117.830833435059,188.139129638672,0.329154074192047,1.14471840858459,8.47677326202393,1.86800003051758,0.0,1.54611420631409,0.0,-0.52555650472641,0.160987630486488,721.039978027344,29.0,0.0497526861727238,65.1800003051758,-0.0678578689694405,0.244569525122643,0.276183634996414,57.788,0.0531877316534519,0.5,18.268913269043,2.52135181427002,0.158813372254372,0.0,0.117647058823529,18.3289241790771,1240.61218261719,26.4634742736816,1.00236427783966,4.0,57.8143196105957,7.47801208496094,32.6538467407227,2.33999991416931,30.0,0.0680413842201233,5.10416666666667,-92.3114547729492,6.53385829925537,0.0,1771.33215332031,6.08689212799072,1914.24694824219,0.635379731655121,7.9133334159851,30.8710651397705,2.08,65.18,-11.9189052581787,1.0,5.18376588821411,303.351715087891,0.172921255230904,0.428379654884338,3.36784696578979,1441.53625488281,0.0,1.9000962972641,15.9959230422974,34.2591018676758,1.0,1.14323508739471,0.0,0.281994253396988,6.0,2.0,62.2924003601074,17.9448986053467,143.203186035156
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,134.97705078125,240.520599365234,1.0,0.522835552692413,11.9985513687134,84.3004150390625,34.6829071044922,10.4769477844238,11.6391286849976,0.0,3.5133,3.0,8.58647441864014,0.0,1.49315965175629,0.0,1.47436606884003,2.89599990844727,0.178326770663261,16.3942718505859,0.0,1.23841691017151,6.76730298995972,1.0,0.350491464138031,3.0,9.59183883666992,0.0,0.0,0.218900725245476,0.125463396310806,250.130920410156,0.0272052213549614,-0.0871755108237267,0.0,0.469980090856552,0.0249969717115164,1.86188173294067,-156.220184326172,-0.0006580536137335,0.0,2.10315251350403,-24.2059574127197,7.2884316444397,0.0,2.15055680274963,0.975093126296997,9.9607728770934e-05,3.86152362823486,0.0,1.77655053138733,4.14501667022705,0.127137526869774,0.364465743303299,0.0,1.20742654800415,0.0,0.321428567171097,1.75576961040497,0.0,1.0050995349884,2.93877553939819,0.0,0.575332462787628,0.0,2.28571438789368,0.0,11.5870513916016,0.221057251095772,0.321513444185257,5.89362049102783,5.0,0.0,0.109108947217464,1.0,78.0,3.72824621200562,1.0,51.9807395935059,32.4647636413574,0.649508535861969,4.50797319412231,4.03475618362427,2.74000000953674,0.0,0.271031081676483,0.0,-0.405652940273285,0.102062076330185,135.029998779297,11.0,0.0320750139653683,0.0,-0.062854990363121,0.0510310381650925,0.0249068811535835,45.679,0.0160375069826841,0.0,33.1382598876953,1.89434313774109,0.22444261610508,0.0,0.1,15.8552122116089,778.315246582031,42.9934730529785,1.51036298274994,0.0,96.3274154663086,6.08364343643188,22.7104244232178,1.89999997615814,15.0,0.288675129413605,2.93877551020408,-60.1616401672363,4.70095920562744,0.0,986.991882324219,2.82991647720337,738.247131347656,0.433012694120407,3.04182171821594,18.7104244232178,2.28571428571429,0.0,-9.32190704345703,0.0,1.96861410140991,375.516143798828,0.0459871962666512,0.557453453540802,1.3690824508667,407.796630859375,3.0,0.535074770450592,34.9710578918457,22.1939659118652,0.0,0.306186228990555,0.0,0.321422666311264,6.0,0.0,50.6747016906738,6.72603511810303,-115.153869628906
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,158.874099731445,163.575119018555,0.0,0.627325236797333,11.9966878890991,100.329803466797,37.1914138793945,14.3935375213623,5.17695713043213,0.0,0.5416,0.0,2.00296592712402,0.0,0.0,1.0,0.0,-0.0716999992728233,0.552041709423065,5.1951150894165,1.0,0.0,3.88754177093506,0.0,0.613356113433838,4.0,95.2842254638672,0.0,0.0,0.387337535619736,0.0965122357010841,100.150131225586,0.0555683076381683,-0.0441818237304688,0.0,0.346942931413651,-0.00407429318875074,0.0,-63.2453155517578,0.0,1.0,0.0,-22.7978782653809,2.44721364974976,2.0,0.0,0.632141649723053,0.0,0.973606824874878,2.0,0.111803397536278,0.585410177707672,0.222222149372101,0.0,0.0,1.58688271045685,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,1.0,,1.0,19.8405609130859,0.0,0.153052613139153,2.92619347572327,0.0,0.0,0.0,0.0,9.0,1.98435688018799,0.0,41.1522445678711,25.987850189209,0.38664385676384,7.9897665977478,3.72827506065369,0.32600000500679,0.0,0.174712151288986,0.0,-0.244167566299438,0.0,52.0200004577637,0.0,0.0,44.0800018310547,-0.0880144611001015,0.0,0.367858350276947,16.0295,0.0,0.0,5.13445711135864,0.767124474048615,0.258601933717728,0.0,0.0,3.49827718734741,64.1731872558594,4.0517430305481,0.577350258827209,2.0,25.9413108825684,0.0,0.0,1.46000003814697,9.0,0.0,1.33333333333333,-16.3820686340332,1.73205077648163,0.0,52.4556083679199,0.0,0.0,0.0,0.0,0.0,0.0,44.08,-5.90520286560059,0.0,0.0,163.740005493164,0.0597062893211842,0.737335383892059,0.0,0.0,0.0,0.0,15.9979419708252,8.75596523284912,0.0,0.0,0.0,0.262157827615738,3.0,0.0,13.9007997512817,5.46603488922119,58.7239761352539
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,234.843963623047,312.622039794922,2.0,0.397980391979218,11.9966878890991,216.741806030273,58.1105308532715,23.6468067169189,5.73975563049316,0.0,-1.558,0.0,3.57805633544922,0.0,0.0,0.0,0.0,-1.45299994945526,0.427302539348602,8.42048835754395,0.0,0.0,3.72455358505249,0.0,0.693303048610687,5.0,126.784423828125,0.0,2.0,0.639862060546875,0.123426102101803,103.88809967041,0.069809764623642,-0.0285770501941442,0.0,0.227306678891182,-0.0575871057808399,0.0,-95.8802337646484,0.0199202615767717,1.0,0.0,-34.4637260437012,2.93877744674683,3.0,0.0,0.625708818435669,0.00453084148466587,1.45845627784729,3.0,0.0,0.677730917930603,0.336185157299042,0.0,0.0,1.24475646018982,0.0,0.0,0.256140977144241,0.0,0.0645497217774391,4.0,0.0,0.0,0.0,4.0,0.0,22.7075252532959,0.0,0.0828494131565094,3.87682914733887,0.0,0.0,0.0,2.0,24.0,2.67363667488098,0.0,79.5491790771484,73.4173965454102,0.306696981191635,5.20448637008667,8.00993156433105,-1.49899995326996,0.0,0.574009597301483,0.0,-0.283056259155273,0.0,124.029998779297,2.0,0.0,58.2799987792969,-0.101743318140507,0.0,0.374291151762009,19.2759,0.0,0.0,6.49444532394409,0.629182875156403,0.267233908176422,0.0,0.5,4.85826539993286,102.969139099121,3.66446256637573,0.0,3.0,35.1902313232422,1.0,2.719651222229,1.35000002384186,13.0,0.0,4.0,-32.477710723877,1.35355341434479,1.0,74.0804138183594,0.70710676908493,42.4433250427246,0.0,0.0,1.55346596240997,4.0,58.28,-11.6739683151245,0.0,0.353553384542465,211.947647094727,0.148061618208885,0.51059091091156,0.0,16.2485752105713,0.0,0.0,15.9979429244995,11.8563442230225,0.0,0.0,0.0,0.162293165922165,2.0,0.0,20.5730991363525,7.42565584182739,130.955871582031
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,243.139465332031,221.258605957031,2.0,0.50074303150177,11.9886989593506,141.043579101562,37.5370712280273,16.7610702514648,6.97365760803223,0.0,1.3176,0.0,6.54199981689453,0.0,0.0,1.0,0.0,1.07599997520447,0.513765335083008,13.9181022644043,1.0,0.0,3.51526832580566,0.0,0.637460291385651,7.0,53.6826591491699,0.0,0.0,0.369786441326141,0.139346495270729,138.279525756836,0.0439439825713634,-0.0563381053507328,1.0,0.245679840445518,-0.012733674608171,0.0,-80.2150268554688,-0.0030517578125,0.0,0.0,-20.7760009765625,4.29499959945679,1.0,0.0,0.85925543308258,-0.00335530028678477,2.14638590812683,1.0,0.0,1.04676640033722,0.133333399891853,0.0,0.0,1.20361256599426,0.0,0.0,0.493239730596542,0.0,0.220622062683105,6.0,1.91925978660583,0.0903391689062119,0.0,6.0,0.0,27.5802917480469,0.0261891391128302,0.22660993039608,6.76458120346069,0.0,0.0,0.0,2.0,54.0,5.61985683441162,0.0,92.7380142211914,53.796703338623,0.362539708614349,12.3852586746216,6.392991065979,1.5110000371933,0.0,0.104618564248085,0.0,-0.210306853055954,0.0,154.009994506836,4.0,0.0,17.0699996948242,-0.054470282047987,0.0,0.140744581818581,30.018,0.0,0.0,7.77446889877319,1.04010546207428,0.373082607984543,0.0,0.333333333333333,6.33209180831909,223.977874755859,5.33209180831909,0.0,1.0,52.7424430847168,5.67623996734619,4.33209180831909,2.00999999046326,15.0,0.0,6.0,-30.5955371856689,2.06066012382507,0.0,185.55012512207,1.20710682868958,139.16032409668,0.0,0.0,3.33209204673767,6.0,17.07,-7.92436170578003,0.0,0.676776707172394,327.736358642578,0.0154656386002898,0.569536089897156,0.353553384542465,92.1725997924805,0.0,0.176776692271233,16.0059242248535,16.6963443756104,0.0,0.0,0.0,0.153757572174072,6.0,0.0,32.5885009765625,9.70365619659424,104.859939575195
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,160.876510620117,655.646728515625,0.0,0.416698962450027,11.9985237121582,203.37336730957,68.0558700561523,10.8553152084351,15.5097017288208,0.0,4.4814,6.0,15.5955715179443,1.0,9.88798713684082,0.0,17.6573753356934,2.33809995651245,0.291356205940247,33.5449600219727,0.0,29.6060199737549,6.51899480819702,0.0,0.31018739938736,0.0,43.4283866882324,12.9486093521118,1.0,0.392125964164734,0.419459044933319,357.766418457031,0.020930228754878,-0.074646882712841,0.0,0.181461408734322,-0.100369319319725,9.5228672027588,-452.273376464844,-0.0783612951636314,0.0,17.3216762542725,-57.200553894043,13.8828172683716,1.0,29.225736618042,0.916265368461609,0.0778457894921303,8.51693153381348,1.0,2.91401886940002,9.5818338394165,0.395219296216965,0.324377715587616,0.0,1.33248627185822,0.0,2.77244281768799,10.0797109603882,0.0,8.34370040893555,2.68698358535767,0.0,6.72481441497803,2.0,0.79778391122818,0.0,9.58360576629639,5.05574607849121,0.260110318660736,7.13023519515991,0.0,0.0,3.38407611846924,0.0,228.0,3.71897125244141,0.0,83.4374618530273,105.478164672852,0.68981260061264,1.91175007820129,5.63003253936768,3.00500011444092,0.319035589694977,1.70467555522919,0.275412440299988,-0.872032284736633,1.53473019599915,619.070007324219,46.0,1.21997487545013,12.5299997329712,-0.110288888216019,3.69101715087891,0.0837346538901329,77.575,3.18710446357727,0.0,66.0509872436523,1.70658838748932,0.141183227300644,0.0,0.0,35.3746070861816,3334.74438476562,76.7012634277344,2.89746475219727,1.0,185.553024291992,0.0,143.923767089844,2.00999999046326,27.0,0.291666656732559,2.68698347107438,-234.568389892578,9.94612407684326,0.0,5913.23291015625,10.3291788101196,5680.6748046875,2.50705695152283,4.0,115.977783203125,0.757396449704142,12.53,-29.6666622161865,4.0,8.91876316070557,475.214538574219,0.239077046513557,0.520568013191223,7.42002296447754,3583.46484375,6.0,5.76198387145996,34.9739608764648,40.3363456726074,1.0,4.07086277008057,0.0,0.239345327019691,2.0,0.0,76.1249008178711,13.1816558837891,-196.889923095703
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,168.058837890625,437.460052490234,2.0,0.254821002483368,11.9985179901123,144.896713256836,45.6980094909668,11.0436534881592,12.4378805160522,0.0,6.1879,4.0,30.6925525665283,0.0,1.40305531024933,0.0,1.83879125118256,4.40570020675659,0.151251628994942,67.2388610839844,1.0,2.10089945793152,6.17832612991333,4.0,0.331222712993622,4.0,0.0,5.31369256973267,0.0,0.285573095083237,0.107385769486427,339.330383300781,0.0217656437307596,-0.049003891646862,0.0,0.206479996442795,-0.00234345137141645,2.59419345855713,-292.563354492188,0.0022034936118871,0.0,4.01762342453003,-34.654354095459,12.1543760299683,0.0,5.39508724212646,1.0,0.0172907132655382,6.66052103042603,0.0,0.928559720516205,5.47146129608154,0.491600126028061,0.0,0.0,1.27705442905426,0.0,0.122023805975914,3.33669304847717,0.0,2.30640721321106,6.43787002563477,0.0,1.57383978366852,2.0,3.75,0.0,10.6438302993774,0.80751383304596,0.21543838083744,10.9692497253418,8.0,0.0,0.59917026758194,2.0,277.0,7.1995964050293,3.0,85.2712478637695,73.5190353393555,0.668777287006378,0.506494343280792,5.603431224823,4.06599998474121,0.0,1.88300633430481,0.0,-0.576605379581451,0.16666667163372,423.040008544922,26.0,0.0555555559694767,0.0,-0.0682993531227112,0.262891709804535,0.0,80.632,0.0907718539237976,0.0,48.8510131835938,1.88664710521698,0.242257654666901,0.0,0.105263157894737,26.8069496154785,1695.49621582031,45.4231796264648,1.35512804985046,0.0,172.172592163086,8.69190216064453,41.613899230957,2.55999994277954,26.0,0.0,6.43786982248521,-148.443496704102,7.86127090454102,0.0,2272.22216796875,5.97948932647705,2284.4306640625,0.222222223877907,17.8274536132812,43.5173721313477,3.75,0.0,-17.5832462310791,0.0,4.81508874893188,507.389251708984,0.171662271022797,0.530633330345154,3.88704609870911,1973.67541503906,4.0,2.23566174507141,34.9720077514648,38.6943435668945,0.0,1.73965048789978,0.0,0.171994179487228,14.0,0.0,88.3156967163086,10.4256563186646,-171.271545410156
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,388.482727050781,964.733337402344,7.0,0.456290602684021,11.9962062835693,617.082153320312,64.838020324707,23.3182373046875,12.058536529541,0.0,1.9416,0.0,53.5262336730957,0.0,1.68071365356445,2.0,2.18480658531189,-0.865499973297119,0.206293284893036,111.985733032227,1.0,2.49317145347595,4.21176815032959,2.0,0.639640152454376,10.0,197.457565307617,1.31037068367004,4.0,1.01603102684021,0.399450480937958,218.863037109375,0.0383936762809753,-0.253402143716812,3.0,0.182953238487244,0.126109391450882,3.95201086997986,-347.651184082031,-0.0455352440476418,1.0,5.16045618057251,-41.5197830200195,11.6241102218628,4.0,6.31968975067139,0.674884438514709,0.0247864834964275,7.07509803771973,5.0,0.762588500976562,5.32271289825439,0.316703259944916,0.0323152802884579,0.0,1.25105702877045,0.0,0.203542768955231,3.76006984710693,0.16666667163372,2.68220210075378,7.69526624679565,3.96323800086975,1.76520574092865,1.0,4.5,0.843432664871216,7.14399814605713,0.932032406330109,0.309682041406631,14.7536630630493,4.0,0.0,0.455118477344513,7.0,285.0,9.7000093460083,1.0,235.943344116211,374.782257080078,0.360359847545624,2.47406196594238,14.1622323989868,0.953999996185303,0.0,1.15602362155914,0.0,-0.572410643100739,0.0833333358168602,1102.06005859375,29.0,0.0277777779847383,83.0599975585938,-0.0683626756072044,0.0897791907191277,0.325115561485291,70.844,0.0379752777516842,0.0,28.5856170654297,3.89762926101685,0.243098393082619,0.0,0.368421052631579,28.8926029205322,1561.46447753906,37.1619338989258,1.69935870170593,5.0,132.925537109375,8.47937297821045,40.328987121582,2.23000001907349,38.0,0.16666667163372,7.69526627218935,-211.144470214844,7.95136165618896,0.0,2126.85888671875,6.09331893920898,2227.73046875,0.788675129413605,7.83986806869507,36.3268280029297,4.5,85.89,-25.2168655395508,2.0,4.44849109649658,409.888214111328,0.0783550292253494,0.478063136339188,3.16871404647827,1882.322265625,0.0,1.87871253490448,31.9720726013184,42.7570686340332,0.0,1.34092473983765,1.0,0.264180451631546,13.0,0.0,74.4692993164062,30.1849327087402,169.619705200195
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,179.935440063477,91.6714172363281,0.0,0.349343299865723,11.9970207214355,73.6287460327148,22.4296436309814,8.15175724029541,5.21050453186035,0.0,0.4051,0.0,2.07877445220947,1.0,0.0,1.0,0.0,-0.141599997878075,0.910916030406952,5.37960863113403,0.0,0.0,4.17043542861938,0.0,0.803180992603302,0.0,37.6775398254395,0.0,1.0,0.328657925128937,0.174877882003784,44.0930633544922,0.0363871417939663,-0.0811988413333893,0.0,0.192297324538231,-0.00624010059982538,0.0,-18.0426750183105,0.0,0.0,0.0,-14.277886390686,2.69270539283752,1.0,0.0,0.831818103790283,0.0,1.50997591018677,1.0,0.16666667163372,1.1439505815506,0.316696971654892,0.0,0.0,1.27053487300873,0.0,0.0,0.333333343267441,0.0,0.0,0.479999989271164,0.5,0.0,0.0,0.444444447755814,1.0,34.3210716247559,0.0,0.0949969589710236,2.89214706420898,0.0,0.0,0.0,0.0,13.0,1.92057192325592,0.0,40.3106651306152,16.4949378967285,0.196818992495537,0.616844117641449,1.82622587680817,0.270000010728836,0.0,0.333488494157791,0.0,-0.0805374160408974,0.0,88.0100021362305,0.0,0.0,12.5299997329712,-0.0637324526906013,0.0,0.168181896209717,15.414,0.0,0.0,4.77446889877319,0.63808661699295,0.248048320412636,0.0,0.0,4.66418409347534,88.6049194335938,2.33209204673767,0.288675129413605,1.0,9.87810325622559,0.0,0.0,1.67999994754791,10.0,0.0,0.48,-4.04207372665405,1.68252193927765,0.0,39.8453102111816,0.577350258827209,0.0,0.0,1.0,0.0,0.16,12.53,-3.19865345954895,1.0,0.0,186.350967407227,0.115308277308941,0.604494571685791,0.0,0.0,0.0,0.0,15.9974164962769,10.0827579498291,1.0,0.0,0.0,0.220627307891846,0.0,0.0,15.6279001235962,8.47524166107178,135.842376708984
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,339.68505859375,367.100280761719,3.0,0.389558136463165,11.9962491989136,260.489227294922,35.2132987976074,18.2282238006592,8.6657886505127,0.0,2.4237,0.0,17.2008762359619,1.0,0.350732952356339,1.0,0.374536633491516,1.73790001869202,0.454656660556793,34.1242637634277,1.0,0.313606858253479,4.72248363494873,2.0,0.709586083889008,3.0,29.9597663879395,0.333333343267441,1.0,0.54414975643158,0.153706252574921,139.023681640625,0.0380779020488262,-0.0876566246151924,0.0,0.0980195105075836,0.00070808210875839,0.925812005996704,-106.611030578613,0.0108065456151962,0.0,1.17459428310394,-16.9850730895996,6.70921325683594,1.0,1.19574868679047,0.937415480613708,0.0090069193392992,3.60378956794739,1.0,0.185892507433891,2.3408739566803,0.339655637741089,0.0,0.0,1.25859236717224,0.0,0.0,1.53909397125244,0.125,0.928285896778107,4.79289960861206,3.32753610610962,0.554412066936493,0.0,2.84444451332092,1.09204828739166,13.6214075088501,0.264534413814545,0.075649619102478,10.4146032333374,4.0,0.0,0.120558328926563,3.0,125.0,8.47579383850098,1.0,162.610214233398,124.69847869873,0.290413916110992,0.792223393917084,8.7260103225708,2.51500010490417,0.0,0.554893732070923,0.0,-0.222705408930779,0.0833333358168602,419.010009765625,12.0,0.0277777779847383,9.22999954223633,-0.0354810170829296,0.117851130664349,0.0625845342874527,46.895,0.0309820845723152,0.0,11.7744693756104,1.38391590118408,0.360378056764603,0.0,0.272727272727273,11.6641836166382,590.002868652344,13.6641836166382,0.40824830532074,0.0,66.5518569946289,6.67872285842896,12.6641836166382,2.45000004768372,23.0,0.0,4.79289940828402,-51.0356330871582,4.08367490768433,0.0,703.515502929688,3.24060010910034,606.690673828125,0.0,7.00378656387329,8.33209228515625,2.84444444444444,9.23,-8.13090324401855,1.0,2.33665585517883,448.748992919922,0.0532803535461426,0.529378533363342,1.69104409217834,366.12939453125,0.0,0.971404492855072,15.9979438781738,26.4035167694092,0.0,0.554737865924835,0.0,0.132882237434387,7.0,0.0,51.2809982299805,15.0344839096069,200.661376953125
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,278.853729248047,318.998474121094,5.0,0.45532163977623,11.789999961853,240.435897827148,29.90576171875,17.8677101135254,6.87429809570312,0.0,0.4526,0.0,11.664927482605,0.0,0.0,0.0,0.0,0.597400009632111,0.293639183044434,24.0544853210449,2.0,0.0,5.04504251480103,0.0,0.753721177577972,8.0,21.6769886016846,0.0,2.0,0.649880647659302,0.0685958787798882,91.115608215332,0.0482951104640961,-0.0197550412267447,0.0,0.163795292377472,-0.0336322151124477,0.0,-78.5625686645508,0.0206244084984064,0.0,0.0,-12.0380516052246,4.98312759399414,2.0,0.0,0.941408693790436,-0.000704553385730833,2.59010004997253,2.0,0.0,1.33915197849274,0.316019773483276,0.0,0.0,1.2924131155014,0.0,0.0,0.617799282073975,0.142857149243355,0.288675129413605,7.0,2.87443280220032,0.143728733062744,0.0,7.19999980926514,0.0,2.94910001754761,0.0589255653321743,0.121488086879253,7.42154836654663,0.0,0.0,0.020833333954215,5.0,74.0,5.44768714904785,0.0,103.167327880859,88.9539108276367,0.246278822422028,2.94951868057251,6.61050462722778,1.81400001049042,0.0,0.737764298915863,0.0,-0.212348863482475,0.0,305.019989013672,5.0,0.0,24.0599994659424,-0.0325379706919193,0.0,0.0585913136601448,36.3994,0.0,1.0,8.7199764251709,1.23609721660614,0.300527334213257,0.0,0.714285714285714,7.69235849380493,289.031097412109,6.66474103927612,0.0,2.0,33.7099838256836,2.40685200691223,5.66474103927612,1.89999997615814,20.0,0.0,7.0,-29.0657405853271,2.41421365737915,2.0,248.070816040039,1.45710682868958,201.115905761719,0.0,0.0,4.33237028121948,7.2,24.06,-4.45371007919312,0.0,0.853553414344788,348.292327880859,0.0994084030389786,0.52107173204422,0.478553384542465,155.079208374023,0.0,0.25,14.0040798187256,20.7615165710449,0.0,0.125,0.0,0.166555166244507,2.0,0.0,36.3188018798828,13.118483543396,187.73811340332
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,439.565856933594,3340.451171875,0.0,0.469961613416672,11.9961137771606,1878.88464355469,141.395355224609,38.5293731689453,14.961874961853,0.0,1.1088,0.0,102.457862854004,0.0,6.40156602859497,2.0,11.7946004867554,-3.09120011329651,0.0916309207677841,239.489883422852,0.0,18.5774345397949,5.90612030029297,10.0,0.562464356422424,0.0,398.16259765625,0.0,0.0,2.40420317649841,1.00753128528595,341.934112548828,0.0493018254637718,-0.159582078456879,4.0,0.0510170608758926,0.231018707156181,13.9765596389771,-1461.56652832031,-0.233334645628929,8.0,29.6477756500244,-102.865989685059,21.8295040130615,12.0,54.562313079834,0.490514904260635,-0.736496984958649,13.2279529571533,12.0,2.38955235481262,12.1824855804443,0.426953256130219,0.0833333358168602,0.0,1.3474668264389,0.0,0.925324499607086,10.8157520294189,0.0769230797886848,9.58610534667969,8.86965942382812,0.81649661064148,7.93441390991211,8.0,2.84879469871521,8.06217384338379,2.91747069358826,6.32856273651123,0.180210560560226,24.7001037597656,2.0,0.63245552778244,4.88855934143066,0.0,912.0,19.8156242370605,8.0,343.520690917969,1468.34826660156,0.437535673379898,0.376953035593033,30.1107044219971,-2.21799993515015,0.111111111938953,1.89847588539124,0.111111111938953,-1.87020683288574,0.642288684844971,3319.1201171875,120.0,0.451509565114975,230.119995117188,-0.131626352667809,2.13546872138977,0.509485125541687,137.6294,1.11588370800018,0.0,51.293628692627,2.98600363731384,0.35168644785881,0.0,0.0,52.9851036071777,5872.71142578125,93.9702072143555,4.60733795166016,8.0,267.221496582031,0.0833333358168602,135.940414428711,3.44000005722046,64.0,0.111111111938953,8.86965927528394,-1142.21423339844,20.2949256896973,0.0,10456.1826171875,20.1613636016846,13603.2099609375,2.36510252952576,9.4207944869995,163.77799987793,2.84879474068663,230.12,-80.389762878418,2.0,20.3882141113281,383.337371826172,0.0768610537052155,0.450551986694336,18.4646472930908,13409.1220703125,0.0,15.5216073989868,16.0063915252686,77.0934448242188,0.0,12.910831451416,0.0,0.120890334248543,15.0,0.0,146.364196777344,27.8825531005859,97.6317520141602
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,298.303436279297,1325.44116210938,7.0,0.472007393836975,11.9962186813354,717.101989746094,98.187858581543,36.5123023986816,8.71062088012695,0.0,-2.5259,0.0,42.4945297241211,0.0,0.690913677215576,0.0,0.537046194076538,-1.3808000087738,0.144395083189011,81.0879974365234,3.0,0.477456748485565,4.00863361358643,2.0,0.541028916835785,11.0,268.898468017578,3.29293704032898,2.0,1.30059814453125,0.549073815345764,253.059768676758,0.0662218704819679,-0.234708294272423,2.0,0.120889738202095,-0.0541021227836609,3.0888078212738,-608.339111328125,0.100199893116951,3.0,2.55660510063171,-61.6755523681641,10.4836664199829,5.0,2.83771562576294,0.51230251789093,-0.0490061044692993,5.73145961761475,7.0,0.453576654195786,4.00574350357056,0.417718708515167,0.0,0.0,1.46722817420959,0.0,0.0367310903966427,2.44205474853516,0.0,1.28039717674255,9.1065092086792,0.0,0.785942196846008,3.0,7.02551031112671,0.0,4.62212181091309,0.372565031051636,0.295586317777634,13.8761825561523,4.0,0.0,0.162169173359871,7.0,401.0,9.7956886291504,1.0,164.473556518555,395.383666992188,0.458971053361893,3.77520656585693,20.1315402984619,-2.07399988174438,0.0,0.759885251522064,0.0,-1.10333645343781,0.0833333358168602,845.080017089844,25.0,0.0277777779847383,145.240005493164,-0.111860118806362,0.107038088142872,0.487697511911392,68.8831,0.0277777779847383,1.0,24.9523086547852,3.32060885429382,0.279451549053192,0.0,0.35,22.5190029144287,1039.95324707031,30.9261608123779,1.5618349313736,8.0,139.527847290039,4.55989694595337,30.1483383178711,1.89999997615814,35.0,0.0,9.10650887573964,-335.415802001953,8.50599575042725,1.0,1284.10571289062,6.15481376647949,1191.13391113281,0.402368932962418,10.774712562561,22.6538467407227,7.02551020408163,152.52,-34.0056304931641,3.0,3.68887424468994,282.464752197266,0.0547618344426155,0.577502071857452,2.86733555793762,919.722351074219,0.0,1.97916865348816,16.0000019073486,38.4318962097168,0.0,1.07958698272705,0.0,0.239302769303322,13.0,1.0,70.2841033935547,18.3141040802002,45.2436866760254
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,382.521911621094,1109.54748535156,5.0,0.380306482315063,11.8500003814697,616.236694335938,58.6848754882812,22.1373271942139,11.7646942138672,0.0,3.7924,2.0,53.0395889282227,1.0,1.5047060251236,1.0,1.81020605564117,2.66939997673035,0.230252236127853,116.880424499512,1.0,2.07993912696838,5.05576229095459,4.0,0.55539458990097,7.0,58.6086120605469,2.78208088874817,1.0,0.894731879234314,0.428665369749069,306.217071533203,0.0321418233215809,-0.195726826786995,1.0,0.188046604394913,-0.0870365798473358,4.3791937828064,-493.310821533203,0.123690098524094,1.0,6.63413238525391,-36.5475463867188,12.8574056625366,3.0,9.03979682922363,0.914904475212097,0.0194542463868856,7.1542649269104,3.0,0.816502928733826,5.31753778457642,0.479822486639023,0.0279508493840694,0.0,1.25775575637817,0.81649661064148,0.145252838730812,3.59878826141357,0.0,2.27206492424011,7.51300716400146,1.70922160148621,1.59427058696747,1.0,3.85484838485718,0.91774445772171,3.37702083587646,0.945567429065704,0.30301359295845,13.5875177383423,8.0,0.25,0.489224970340729,5.0,320.0,7.16003274917603,2.0,263.457763671875,424.42626953125,0.444605380296707,0.141931489109993,15.2468404769897,1.82099997997284,0.0,1.39452493190765,0.0,-0.716252207756042,0.16666667163372,876.049987792969,35.0,0.0555555559694767,46.5299987792969,-0.053064439445734,0.25,0.0850955322384834,82.5358,0.0907718539237976,0.0,38.7489128112793,5.03295993804932,0.145217478275299,0.0,0.227272727272727,27.2318420410156,1688.53015136719,41.5739707946777,1.66637456417084,3.0,210.903625488281,9.9319200515747,47.3447151184082,2.67000007629395,35.0,0.096225045621395,7.51300728407908,-339.762390136719,8.96933937072754,0.0,2362.88891601562,7.57453918457031,2526.18823242188,0.733301997184753,15.5791988372803,41.5527610778809,3.85484830458061,46.53,-25.1717205047607,0.0,5.64626455307007,630.13037109375,0.10263279825449,0.397626757621765,4.34582042694092,2229.13525390625,2.0,2.89583516120911,34.969856262207,44.261100769043,0.0,1.83991479873657,0.0,0.370410561561584,6.0,0.0,90.053596496582,19.0188980102539,76.3048629760742
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,166.951568603516,459.237945556641,1.0,0.524480938911438,11.9985237121582,144.666152954102,53.309986114502,12.3157739639282,11.8445825576782,0.0,6.6206,5.0,21.97287940979,0.0,2.45212435722351,0.0,2.89048099517822,4.25909996032715,0.147448465228081,45.5115661621094,0.0,3.57990097999573,6.86269426345825,7.0,0.315013498067856,0.0,0.0,9.33325862884521,0.0,0.272964149713516,0.142714470624924,363.030700683594,0.0232380870729685,-0.0231912191957235,0.0,0.141034826636314,-0.0690544322133064,3.80681467056274,-314.571807861328,0.0268668755888939,0.0,5.32990312576294,-40.994213104248,12.0562181472778,0.0,7.59777164459229,1.0,0.0075004892423749,6.48943424224854,0.0,0.89687442779541,5.27258253097534,0.525454759597778,0.0,0.0,1.57729089260101,0.0,0.368599057197571,4.38945341110229,0.0,2.48529291152954,5.32544374465942,0.0,1.57658743858337,0.0,2.55999994277954,0.0,9.45716094970703,0.923287570476532,0.142961367964745,10.2635364532471,5.0,0.0,0.493792295455933,1.0,220.0,7.60323572158813,2.0,88.4813690185547,76.6704940795898,0.684986531734467,3.25998592376709,6.52714157104492,4.27099990844727,0.0,1.17746520042419,0.0,-0.593551576137543,0.12359693646431,257.049987792969,29.0,0.0448895953595638,0.0,-0.0773501619696617,0.374108165502548,0.0,76.928,0.147867605090141,0.0,55.5637664794922,1.48283529281616,0.305600583553314,0.0,0.0555555555555556,27.7586860656738,1767.8701171875,45.5173721313477,1.32092034816742,0.0,192.399826049805,3.83851957321167,75.5591125488281,2.23000001907349,22.0,0.0,5.32544378698225,-166.717468261719,7.36788129806519,0.0,2472.03686523438,6.67738246917725,2520.91015625,0.595967054367065,12.614465713501,51.1818656921387,2.56,0.0,-21.7262058258057,0.0,4.72052145004272,529.982238769531,0.114723145961761,0.527355194091797,3.54300498962402,1869.2861328125,5.0,2.27921915054321,34.9729766845703,35.3539657592773,0.0,1.38600671291351,0.0,0.144476056098938,12.0,0.0,83.0523986816406,7.56603479385376,-196.079132080078
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,413.13427734375,149.653167724609,0.0,0.364609479904175,11.9948453903198,129.547546386719,37.1933174133301,17.0876960754395,4.61493253707886,0.0,0.1326,0.0,1.33495402336121,0.0,0.0,0.0,0.0,-0.397199988365173,1.0,3.66979742050171,0.0,0.0,4.33660650253296,0.0,0.865651845932007,0.0,64.1179428100586,0.0,1.0,0.271444618701935,0.0693461298942566,64.1179428100586,0.0358043275773525,-0.0346730649471283,0.0,0.389146417379379,0.0,0.0,-20.1056232452393,0.0,0.0,0.0,-20.1056232452393,1.91421353816986,0.0,0.0,0.865651845932007,0.0,1.20710682868958,0.0,0.0,0.75,0.529957830905914,0.0,0.0,1.53608381748199,0.0,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,64.1179428100586,0.0,0.0370628796517849,2.07182192802429,0.0,0.0,0.0,0.0,6.0,0.999419629573822,0.0,197.16926574707,61.8268547058105,0.134348124265671,19.8775253295898,8.15514087677002,-0.386000007390976,0.0,0.380196332931519,0.0,-0.0421278737485409,0.0,58.0099983215332,0.0,0.0,21.9400005340576,-0.0421278737485409,0.0,0.134348124265671,11.2786,0.0,0.0,3.35998797416687,0.692205965518951,0.111790128052235,0.0,0.0,3.33237051963806,61.0619506835938,0.0,0.0,1.0,30.6004314422607,1.0,0.0,1.57000005245209,8.0,0.0,0.222222222222222,-9.5954532623291,1.06066012382507,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.61,-9.5954532623291,0.0,0.0,413.13427734375,0.183508217334747,0.641516447067261,0.0,0.0,0.0,0.0,14.0080547332764,7.95396518707275,1.0,0.0,0.0,0.334104955196381,0.0,0.0,12.7243995666504,6.12603521347046,349.016357421875
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,145.586547851562,66.1077575683594,0.0,0.384248644113541,11.9986352920532,37.0539398193359,19.2188110351562,5.97937154769897,6.49442768096924,0.0,1.7588,1.0,2.09763026237488,0.0,0.0,1.0,0.0,1.20179998874664,0.547146081924438,5.49030351638794,1.0,0.0,5.09068775177002,0.0,0.560508191585541,4.0,0.0,0.0,0.0,0.142657652497292,0.0276564415544271,114.153732299805,0.0230205804109573,-0.0138107100501657,0.0,0.3219895362854,0.00408624671399593,0.0,-29.0538196563721,-0.00410375744104385,0.0,0.0,-13.2394399642944,3.28859400749207,0.0,0.0,1.0,0.0,1.5653373003006,0.0,0.0,0.711297810077667,0.222221627831459,0.0,0.0,1.10130190849304,0.0,0.0,0.377964466810226,0.0,0.0,3.0,1.41421353816986,0.0,0.0,4.0,0.0,43.3073654174805,0.0,0.085903950035572,3.11627840995789,0.0,0.0,0.0,0.0,14.0,2.23193717002869,0.0,37.8146858215332,9.62440013885498,0.439491838216782,7.19429874420166,1.55308365821838,1.86199998855591,0.0,0.174442306160927,0.0,-0.111857205629349,0.0,52.0099983215332,1.0,0.0,0.0,-0.0509718395769596,0.0,0.0,20.667,0.0,0.0,11.7127532958984,0.709898889064789,0.287164121866226,0.0,0.0,4.95173740386963,104.512870788574,3.95173740386963,0.0,0.0,29.6503200531006,1.0,2.95173740386963,1.67999994754791,9.0,0.0,3.0,-7.54644727706909,1.0,0.0,64.7328414916992,0.5,26.2923774719238,0.0,0.0,0.0,4.0,0.0,-3.43881559371948,0.0,0.0,259.740264892578,0.0559777691960335,0.494831621646881,0.0,0.0,1.0,0.0,34.9693794250488,10.7939653396606,0.0,0.0,0.0,0.22780342400074,2.0,0.0,20.6812992095947,5.88603496551514,31.4328117370605
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,223.506576538086,186.694519042969,1.0,0.266040474176407,11.9888439178467,111.62712097168,44.3339347839355,16.3879051208496,7.23200225830078,0.0,0.8126,1.0,2.72925209999084,0.0,0.154303357005119,1.0,0.0,0.446099996566772,0.601967394351959,6.5239143371582,1.0,0.0,3.6251962184906,0.0,0.597913205623627,5.0,51.9739265441895,0.0,0.0,0.29861906170845,0.191449820995331,150.304504394531,0.0438400730490685,-0.0466516055166721,1.0,0.286625176668167,-0.0834010913968086,0.40824830532074,-75.0674057006836,0.0343277901411057,0.0,0.0,-27.9460277557373,3.69684219360352,1.0,0.0,0.86096203327179,0.0,1.80103957653046,1.0,0.377964466810226,1.50203418731689,0.378688156604767,0.0,0.0,1.19210803508759,0.0,0.0,0.290386110544205,0.0,0.0,2.25,0.5,0.0,0.0,4.0,1.0,31.2866115570068,0.0,0.226792544126511,3.03834652900696,0.0,0.0,0.0,1.0,19.0,1.68498146533966,0.0,83.5492401123047,41.7274551391602,0.402086794376373,12.826886177063,6.12598085403442,0.864000022411346,0.0,0.581591963768005,0.0,-0.200816422700882,0.0,61.0200004577637,2.0,0.0,17.0699996948242,-0.0747597590088844,0.0,0.139037951827049,21.379,0.0,0.0,13.4872226715088,0.771773099899292,0.165928885340691,0.0,0.25,6.28382921218872,138.114364624023,8.23556709289551,0.40824830532074,1.0,56.185489654541,0.0,5.26407766342163,1.57000005245209,10.0,0.0,2.25,-28.0610275268555,1.80209517478943,0.0,115.358932495117,0.81649661064148,39.6669006347656,0.0,1.0,0.0,4.0,17.07,-10.4465351104736,1.0,0.0,321.837158203125,0.191417247056961,0.547379374504089,0.0,0.0,1.0,0.0,34.9688529968262,11.595965385437,0.0,0.0,0.0,0.254010885953903,1.0,0.0,21.1310005187988,6.84403514862061,73.2020797729492
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,267.658782958984,135.44367980957,1.0,0.517239630222321,11.8999996185303,112.451179504395,15.7677774429321,8.84683132171631,7.06577014923096,0.0,1.0916,,6.34956502914429,0.0,0.182246178388596,0.0,0.207735031843185,-0.954599976539612,0.387785345315933,13.4591932296753,0.0,0.182246178388596,3.21393537521362,0.0,0.830243110656738,2.0,0.0,0.0,5.0,0.348809093236923,0.0583950057625771,54.727237701416,0.0274417325854301,-0.0322024784982204,1.0,0.107013434171677,0.0296408515423536,0.492799282073975,-22.9924926757812,-0.0211913622915745,0.0,0.594861328601837,-6.92094564437866,4.83820915222168,3.0,0.492799282073975,1.0,-0.00503975944593549,3.01502966880798,3.0,0.100000001490116,2.09597301483154,0.394881248474121,0.0,0.0,1.34989380836487,0.0,0.0,1.44792556762695,0.0,0.95886468887329,3.11111116409302,0.0,0.632076680660248,0.0,1.79999995231628,0.0,1.97587132453918,0.111535504460335,0.0973048061132431,4.53954267501831,0.0,0.0,0.0288675129413605,1.0,60.0,2.08861827850342,0.0,86.2894515991211,36.2526893615723,0.169756859540939,2.08090615272522,2.85209488868713,0.818000018596649,0.0,0.704656898975372,0.0,-0.0713197588920593,0.102062076330185,268.029998779297,7.0,0.079056940972805,32.6699981689453,-0.0214678831398487,0.0721687823534012,0.0,28.9992,0.0353553406894207,0.0,9.49444484710693,1.74626755714417,0.0950708091259003,1.0,0.125,9.24582481384277,327.308410644531,10.218207359314,0.20412415266037,1.0,17.6432971954346,6.08364343643188,8.16273975372314,1.67999994754791,18.0,0.0,3.11111111111111,-7.4124584197998,2.91228413581848,0.0,366.583984375,2.30209517478943,248.194778442383,0.0,0.0,3.83036923408508,1.8,32.67,-2.23121619224548,3.0,1.59538793563843,322.386016845703,0.155226409435272,0.437772989273071,1.10517168045044,75.7559509277344,0.0,0.348461717367172,15.9949169158936,18.4699306488037,1.0,0.144337564706802,1.0,0.384679168462753,3.0,1.0,26.8162994384766,12.55006980896,212.931549072266
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,308.563293457031,298.607147216797,3.0,0.528283655643463,11.8999996185303,237.517349243164,17.9523601531982,12.5480394363403,11.133002281189,1.5,0.622,0.0,18.3240852355957,0.0,5.20491981506348,0.0,6.78556060791016,-0.761099994182587,0.326152205467224,37.4647331237793,0.0,7.15731143951416,6.42700004577637,0.0,0.795417487621307,1.0,17.4358386993408,0.0,3.0,0.612274587154388,0.229506134986877,79.3629150390625,0.032346460968256,-0.193208903074265,0.0,0.157511442899704,0.241666406393051,2.75547456741333,-61.0897979736328,-0.274789959192276,0.0,3.98138046264648,-5.40432024002075,8.15066719055176,4.0,4.25974035263062,0.955053746700287,0.111579388380051,6.84053421020508,4.0,2.00590062141418,7.56757068634033,0.225108921527863,0.146969377994537,0.0,1.24809288978577,0.0,1.16590058803558,7.19453144073486,0.0,5.42447853088379,1.83673465251923,0.0,2.27683997154236,0.0,0.87791496515274,0.0,0.230543419718742,0.804984450340271,0.121969997882843,7.83163356781006,0.0,0.0,0.0,3.0,86.0,3.74525713920593,0.0,119.699783325195,92.1392059326172,0.204582497477531,0.17354080080986,4.8677134513855,0.759999990463257,0.0,0.968450129032135,0.0,-0.157477885484695,0.70710676908493,515.049987792969,18.0,1.13841998577118,50.9300003051758,-0.0139313098043203,2.00969266891479,0.0449462793767452,42.5706,3.33132171630859,0.0,23.8581314086914,3.11792612075806,0.10866629332304,0.0,0.230769230769231,25.9042739868164,812.268615722656,28.8933944702148,1.02923774719238,3.0,30.7869529724121,4.94815444946289,30.0129337310791,1.57000005245209,23.0,0.096225045621395,1.83673469387755,-23.6983337402344,5.18884658813477,0.0,825.699401855469,3.50498390197754,937.596557617188,0.644337594509125,0.0,12.0,0.587695133149679,50.93,-2.09647727012634,0.0,2.86602544784546,370.490356445312,0.123658768832684,0.494700282812119,1.41421353816986,512.161071777344,0.0,0.5,31.9720726013184,28.3915157318115,3.0,0.0,3.0,0.398119509220123,5.0,0.0,50.7221984863281,25.3984832763672,229.200378417969
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,322.291839599609,938.585021972656,5.0,0.489131569862366,11.9961700439453,512.748962402344,56.6448135375977,21.0889587402344,9.812894821167,0.0,3.0521,1.0,51.5334701538086,1.0,1.57439541816711,2.0,1.28462183475494,2.80049991607666,0.226218432188034,106.889099121094,1.0,1.2650591135025,4.20662307739258,4.0,0.546299934387207,8.0,97.011459350586,2.29345321655273,1.0,0.869133830070496,0.40036728978157,267.662139892578,0.0357467867434025,-0.18667434155941,1.0,0.182699471712112,-0.122130312025547,4.49806642532349,-425.836059570312,0.177834123373032,1.0,3.94917154312134,-35.5558547973633,12.7235126495361,2.0,4.33742761611938,0.835560977458954,-0.0661138370633125,6.9837646484375,3.0,1.17739188671112,5.7443904876709,0.307612746953964,0.102062076330185,0.0,1.36340093612671,0.666666686534882,0.110689125955105,3.49818754196167,0.5,1.88724064826965,7.51300716400146,2.75254082679749,1.39911377429962,1.0,5.0,1.82585322856903,1.76522970199585,0.789021730422974,0.309684932231903,19.4955654144287,8.0,2.0,0.408807784318924,5.0,432.0,16.5048904418945,3.0,190.137344360352,302.498291015625,0.453700035810471,0.580310821533203,12.4415149688721,2.48799991607666,0.0,1.24365901947021,0.0,-0.72181236743927,0.16666667163372,1101.0400390625,30.0,0.0555555559694767,46.5299987792969,-0.0602688640356064,0.23848395049572,0.164439022541046,81.4495,0.0789166688919067,0.0,31.0361614227295,1.74701690673828,0.384947836399078,0.0,0.227272727272727,25.2801055908203,1467.13244628906,37.6704940795898,2.16528463363647,3.0,157.908355712891,11.8021793365479,37.4449653625488,2.89000010490417,38.0,0.20412415266037,7.51300728407908,-251.223678588867,9.48271465301514,0.0,1958.09606933594,7.37846374511719,1828.62280273438,0.780256748199463,15.3864774703979,24.2801055908203,5.0,49.36,-20.976318359375,0.0,4.57038688659668,492.942535400391,0.0637918934226036,0.566656589508057,3.88450193405151,1377.72412109375,1.0,2.61650419235229,34.9688529968262,45.841480255127,0.0,1.6918751001358,0.0,0.0896109864115715,12.0,0.0,90.2861022949219,21.8785190582275,54.6296882629395
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,118.295463562012,49.0160140991211,0.0,0.567934691905975,11.998706817627,26.1362113952637,19.7029590606689,6.73031711578369,5.86817216873169,0.0,1.3687,1.0,0.976341962814331,0.0,0.0,0.0,0.0,1.00199997425079,0.631549954414368,3.0606415271759,2.0,0.0,4.77382135391235,0.0,0.533217787742615,3.0,0.0,0.0,0.0,0.11780920624733,0.0278811901807785,103.556579589844,0.0303369630128145,-0.0112892696633935,0.0,0.369666755199432,-0.00265132472850382,0.0,-22.8798027038574,0.0,0.0,0.0,-12.9726419448853,2.41835045814514,0.0,0.0,1.0,0.0,1.06290197372437,0.0,0.0,0.462910056114197,0.59637188911438,0.0,0.0,1.79876053333282,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,49.3531455993652,0.0,0.0834903791546822,2.08429956436157,0.0,0.0,0.0,0.0,6.0,1.37341105937958,0.0,26.2440891265869,5.79837226867676,0.466782182455063,10.2631206512451,1.49313461780548,1.54900002479553,0.0,3.47518680499093e-10,0.0,-0.103130906820297,0.0,19.0100002288818,0.0,0.0,0.0,-0.0584742985665798,0.0,0.0,16.05,0.0,0.0,10.7127532958984,0.710888385772705,0.244198799133301,0.0,0.0,3.95173740386963,56.6020469665527,2.95173740386963,0.0,0.0,22.9742393493652,0.0,0.0,1.57000005245209,6.0,0.0,2.0,-5.07593107223511,0.70710676908493,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.87800717353821,0.0,0.0,221.852035522461,1.66731642381457e-10,0.634453892707825,0.0,0.0,1.0,0.0,34.9693794250488,7.70037889480591,0.0,0.0,0.0,0.341068267822266,2.0,0.0,14.7774000167847,3.69962096214294,14.7388801574707
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,136.323913574219,47.2832527160645,0.0,0.587047755718231,11.998706817627,29.971004486084,17.5723915100098,4.6826548576355,5.83542585372925,0.0,1.2451,1.0,1.42313742637634,0.0,0.0,1.0,0.0,1.09700000286102,0.790209472179413,3.9038872718811,0.0,0.0,4.60632181167603,0.0,0.633860886096954,3.0,0.0,0.0,1.0,0.139355197548866,0.0441656224429607,78.745231628418,0.0217727869749069,-0.01770244166255,0.0,0.226532354950905,-0.00438037049025297,0.0,-17.3122501373291,0.0,0.0,0.0,-12.8897361755371,2.84100031852722,0.0,0.0,1.0,0.0,1.50889050960541,0.0,0.0,0.801783740520477,0.499982744455338,0.0,0.0,1.86901247501373,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,57.3295783996582,0.0,0.0918074995279312,2.20057773590088,0.0,0.0,0.0,0.0,6.0,1.22650241851807,0.0,29.3190689086914,6.4458384513855,0.366139143705368,5.75304079055786,1.00709462165833,1.39800000190735,0.0,0.393367171287537,0.0,-0.0804961994290352,0.0,43.0099983215332,0.0,0.0,0.0,-0.0599329881370068,0.0,0.0,16.394,0.0,0.0,10.7127532958984,0.580708265304565,0.168016031384468,0.0,0.0,3.95173740386963,55.1310768127441,2.95173740386963,0.0,0.0,16.9356689453125,0.0,0.0,1.57000005245209,8.0,0.0,2.0,-3.72333073616028,0.70710676908493,0.0,22.3772716522217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.77218461036682,0.0,0.0,215.069152832031,0.178756311535835,0.781982064247131,0.0,0.0,1.0,0.0,34.9693794250488,9.03396511077881,0.0,0.0,0.0,0.263888984918594,0.0,0.0,15.6061000823975,5.88603496551514,57.578685760498
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,134.732437133789,42.8821563720703,0.0,0.584161520004272,11.9989070892334,26.0414161682129,16.2098541259766,4.35738182067871,6.99242544174194,0.0,1.4012,0.0,1.51520502567291,0.0,0.0,1.0,0.0,1.24150002002716,0.74269026517868,4.07805776596069,0.0,0.0,5.42599678039551,0.0,0.60727858543396,3.0,0.0,0.0,1.0,0.117376305162907,0.0293095912784338,87.1302032470703,0.0196399986743927,-0.0118375355377793,0.0,0.234540984034538,-0.00281726010143757,0.0,-16.8407402038574,0.0,0.0,0.0,-11.8524713516235,3.67106771469116,0.0,0.0,1.0,0.0,2.09583687782288,0.0,0.0,1.38873016834259,0.499928116798401,0.0,0.0,1.82299566268921,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,59.5255889892578,0.0,0.0830138474702835,2.2542417049408,0.0,0.0,0.0,0.0,6.0,1.21880102157593,0.0,29.8920955657959,5.77761745452881,0.392721384763718,5.89416646957397,0.966740310192108,1.73599994182587,0.0,0.395960748195648,0.0,-0.0759061574935913,0.0,43.0099983215332,0.0,0.0,0.0,-0.0534225665032864,0.0,0.0,19.468,0.0,0.0,46.2580909729004,0.639479875564575,0.155502557754517,0.0,0.0,7.65267562866211,78.1987609863281,6.65267562866211,0.0,0.0,19.3309383392334,0.0,0.0,1.57000005245209,8.0,0.0,2.0,-3.73633122444153,0.70710676908493,0.0,31.3256549835205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.62962055206299,0.0,0.0,221.862640380859,0.175651431083679,0.738905966281891,0.0,0.0,1.0,0.0,78.9185180664062,9.9039649963379,0.0,0.0,0.0,0.283678501844406,0.0,0.0,18.589599609375,6.75603485107422,47.6022300720215
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,278.252532958984,901.186828613281,4.0,0.427316188812256,11.8500003814697,533.633422851562,71.874885559082,27.0193977355957,9.4895658493042,0.0,1.5889,0.0,25.113941192627,1.0,0.805393815040588,0.0,1.00985062122345,0.232800006866455,0.190218016505241,52.7292175292969,1.0,1.01169955730438,4.78477048873901,1.0,0.592145144939423,4.0,159.44189453125,2.24957680702209,2.0,1.13561737537384,0.340355277061462,191.653427124023,0.0574995838105679,-0.151437699794769,0.0,0.114248722791672,0.0203722715377808,2.04312229156494,-367.553436279297,-0.00092504604253918,2.0,3.19735455513,-44.8554878234863,9.2055549621582,4.0,4.20879936218262,0.660694003105164,-0.124864645302296,5.3290376663208,6.0,0.454462468624115,3.93136715888977,0.444188594818115,0.0,0.25,1.37886011600494,0.63245552778244,0.0565128102898598,2.61842560768127,0.0,1.76062476634979,6.25,0.0,1.08660686016083,1.0,3.72889423370361,0.0,5.83431720733643,0.503806471824646,0.194254517555237,9.51262855529785,5.0,0.0,0.28986594080925,4.0,250.0,5.61291313171387,1.0,130.752517700195,250.757522583008,0.407854855060577,1.58721709251404,12.6965761184692,0.681999981403351,0.096225045621395,1.19040632247925,0.0304290316998959,-0.782185077667236,0.334369868040085,817.059997558594,21.0,0.0887164399027824,,-0.0954563096165657,0.334931492805481,0.339305967092514,60.1683,0.0786565616726875,0.0,20.4033718109131,2.70930910110474,0.192536443471909,1.0,0.222222222222222,20.4082851409912,1060.87170410156,28.0409736633301,1.15082406997681,4.0,90.0590896606445,8.1850233078003,24.4324111938477,2.00999999046326,32.0,0.0,6.25,-172.715545654297,7.34785556793213,1.0,1400.87219238281,5.43359756469727,1223.33764648438,0.164266422390938,8.36483192443848,22.5710258483887,3.72889417360285,95.27,-21.0778617858887,2.0,4.48246288299561,310.464050292969,0.125139579176903,0.507355332374573,3.52555847167969,1039.58410644531,0.0,1.85798621177673,15.9969272613525,35.0678939819336,1.0,1.31580328941345,1.0,0.284811824560165,6.0,0.0,64.4306030273438,18.3141040802002,86.5990982055664
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,219.780059814453,178.860687255859,0.0,0.489763259887695,11.8500003814697,131.044082641602,22.9000053405762,13.5087890625,7.77341508865356,0.0,1.5772,0.0,9.1070556640625,0.0,0.28322646021843,1.0,0.335636228322983,0.65310001373291,0.50722873210907,16.1718940734863,0.0,0.258594483137131,5.56436824798584,2.0,0.732660055160522,0.0,21.3235607147217,0.5,0.0,0.436849296092987,0.0166525710374117,80.1954345703125,0.0450329780578613,-0.00609220378100872,0.0,0.208133935928345,-0.00359802762977779,0.741581618785858,-47.8166084289551,0.00362551980651915,0.0,1.09341299533844,-9.39121627807617,4.88675117492676,1.0,1.02022004127502,0.928915679454803,-0.00226157368160784,2.61004233360291,1.0,0.262891709804535,1.91413795948029,0.137006536126137,0.0,0.0,1.1972382068634,0.0,0.0,1.04212951660156,0.0,0.670121014118195,2.51999998092651,1.51967132091522,0.318447262048721,0.0,1.79999995231628,1.15470051765442,10.8159217834473,0.115408346056938,0.138066157698631,6.21831226348877,4.0,0.0,0.0,0.0,54.0,3.98783302307129,1.0,65.9286346435547,39.3100128173828,0.267339944839478,4.68722724914551,4.05230569839478,0.926999986171722,0.0,0.0996205732226372,0.0,-0.159401714801788,0.0833333358168602,233.009994506836,7.0,0.0277777779847383,26.0200004577637,-0.0313066095113754,0.16666667163372,0.0710843428969383,35.5914,0.0438152849674225,0.0,8.35998821258545,2.13085865974426,0.230978548526764,0.0,0.0,8.16618537902832,405.953918457031,10.3323707580566,0.577350258827209,1.0,24.0566654205322,3.53277564048767,7.33237028121948,2.11999988555908,17.0,0.0,2.52,-14.3438110351562,3.37694931030273,0.0,482.301971435547,2.19858479499817,325.175811767578,0.0,5.11154460906982,3.33237051963806,1.8,26.02,-2.81713485717773,0.0,1.73736357688904,278.651947021484,0.0160205159336329,0.570468425750732,0.971404492855072,112.933876037598,0.0,0.451184451580048,14.003077507019,19.4211368560791,0.0,0.0,0.0,0.342674762010574,7.0,0.0,38.7876014709473,9.17886257171631,139.584625244141
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,182.09440612793,120.436767578125,1.0,0.462885737419128,11.9986352920532,69.4168090820312,29.8933334350586,8.14564037322998,8.06100273132324,0.0,1.8525,2.0,3.13077783584595,0.0,0.524890661239624,1.0,0.0,1.50109994411469,0.449470728635788,7.31018161773682,0.0,0.0,5.41362619400024,0.0,0.576375603675842,5.0,0.0,0.0,1.0,0.219722047448158,0.0941488593816757,133.835708618164,0.02578304708004,-0.0215894691646099,0.0,0.199925646185875,-0.0465281717479229,0.40824830532074,-51.0199546813965,0.0210432112216949,0.0,0.0,-21.7476921081543,4.55224370956421,0.0,0.0,1.0,0.0,2.44203591346741,0.0,0.462910056114197,1.98872208595276,0.496183305978775,0.0,0.0,1.52856469154358,0.0,0.0,0.98780071735382,0.0,0.0,2.25,0.5,0.0,0.0,4.0,1.0,30.2744369506836,0.0,0.113158449530602,3.23549818992615,0.0,0.0,0.0,1.0,19.0,1.76406478881836,0.0,57.5291023254395,21.9308605194092,0.42362442612648,3.19399499893188,2.5734531879425,2.03699994087219,0.0,0.656946182250977,0.0,-0.161491274833679,0.0,80.0199966430664,2.0,0.0,0.0,-0.0688370391726494,0.0,0.0,26.035,0.0,0.0,20.4255065917969,0.814487099647522,0.158916518092155,0.0,0.25,7.90347480773926,194.4990234375,9.85521221160889,0.40824830532074,0.0,42.2827301025391,0.0,11.6644906997681,1.57000005245209,11.0,0.0,2.25,-16.1187400817871,1.80209517478943,0.0,164.844085693359,0.81649661064148,63.4055480957031,0.0,1.0,0.0,4.0,0.0,-6.87075090408325,1.0,0.0,315.930114746094,0.203043282032013,0.569495618343353,0.0,0.0,2.0,0.0,34.9701538085938,13.64075756073,0.0,0.0,0.0,0.251734703779221,0.0,0.0,25.2399997711182,7.39924192428589,48.2586936950684
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,337.829925537109,599.616638183594,2.0,0.518324911594391,11.8500003814697,405.569030761719,53.5284042358398,28.2106056213379,8.46330738067627,0.0,2.6433,0.0,26.7992935180664,1.0,0.447398453950882,0.0,0.456324309110641,-0.634299993515015,0.258128225803375,53.6682243347168,0.0,0.496450453996658,5.53635358810425,4.0,0.676380574703217,0.0,72.5747146606445,1.53261888027191,0.0,0.812003314495087,0.147786676883698,161.637298583984,0.0564813949167728,-0.058946006000042,0.0,0.103372484445572,-0.0125560788437724,1.62954914569855,-194.047592163086,-0.00412372127175331,0.0,1.96420383453369,-25.317798614502,8.1817512512207,3.0,2.76322031021118,0.854695737361908,-0.0540310516953468,4.62833309173584,3.0,0.328532844781876,3.24013328552246,0.520198225975037,0.0,0.0,1.59919488430023,0.0,0.0,1.99590170383453,0.0,1.20782077312469,5.36507940292358,0.0,0.82675552368164,0.0,3.5,0.0,3.52857542037964,0.312006711959839,0.114693038165569,13.6635894775391,8.0,0.0,0.158763229846954,2.0,240.0,11.4177188873291,0.0,168.734970092773,202.568435668945,0.323619425296783,3.07804775238037,14.0902719497681,0.757000029087067,0.0,0.79979681968689,0.0,-0.388509184122086,0.16666667163372,574.030029296875,18.0,0.0555555559694767,61.2700004577637,-0.0506896078586578,0.284517794847488,0.145304262638092,61.7828,0.054755475372076,0.0,16.4944458007812,1.4460746049881,0.376723200082779,0.0,0.125,16.9965553283691,916.785034179688,22.9931087493896,0.98559856414795,2.0,80.7325286865234,8.69190216064453,19.9931087493896,2.45000004768372,27.0,0.0,5.36507936507936,-96.92041015625,6.48749780654907,0.0,1170.47814941406,4.93752384185791,1003.67889404297,0.0,12.3619976043701,12.9965543746948,3.5,61.27,-12.6454105377197,0.0,3.60103964805603,426.892517089844,0.0585348941385746,0.560671746730804,3.21497464179993,689.641540527344,0.0,1.65425360202789,15.9949188232422,32.1235160827637,0.0,1.06531405448914,0.0,0.105834156274796,15.0,0.0,69.2856979370117,13.7144842147827,176.192626953125
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,199.149124145508,182.514739990234,1.0,0.51389080286026,11.8500003814697,116.645362854004,35.0554504394531,17.209056854248,7.6498818397522,0.0,1.4991,,6.27692985534668,,0.150394827127457,0.0,0.14158596098423,1.01540005207062,0.507710754871368,11.4920024871826,1.0,0.100263215601444,3.79509139060974,1.0,0.639101088047028,2.0,47.3603515625,0.0,0.0,0.374333441257477,0.137378633022308,112.459060668945,0.0552265867590904,-0.0562431924045086,,0.255588263273239,-0.0104927495121956,0.492799282073975,-65.8693771362305,-0.00188819470349699,,0.594861328601837,-17.8463954925537,4.37234973907471,1.0,0.492799282073975,0.848013162612915,-6.42385784885846e-05,2.43506097793579,1.0,0.096225045621395,1.5285347700119,0.332016736268997,0.0,0.0,1.36079084873199,0.0,0.0,0.935655236244202,0.0,0.531606316566467,3.11111116409302,0.0,0.301961034536362,0.0,1.79999995231628,0.0,24.0453586578369,0.0632261782884598,0.149764657020569,5.2150731086731,5.0,0.0,0.0151203069835901,1.0,60.0,3.33025169372559,1.0,62.0564994812012,36.3476486206055,0.360898941755295,11.5343952178955,5.36248302459717,1.06299996376038,0.0,6.5561893691779e-09,0.0,-0.211385250091553,0.102062076330185,140.009994506836,7.0,0.0320750139653683,17.0699996948242,-0.0572719089686871,0.0721687823534012,0.151986867189407,31.8295,0.0185185186564922,0.0,8.77446937561035,1.88482129573822,0.228936493396759,0.0,0.125,8.33209228515625,348.501861572266,9.33209228515625,0.20412415266037,1.0,35.0431632995605,7.73231601715088,7.66418409347534,2.11999988555908,14.0,0.0,3.11111111111111,-20.5254364013672,2.91228413581848,,390.894561767578,2.30209517478943,269.435028076172,0.0,3.96540641784668,3.66418385505676,1.8,17.07,-5.56108283996582,0.0,1.59538793563843,264.247833251953,1.25716148602351e-09,0.514883279800415,1.10517168045044,87.0330123901367,0.0,0.348461717367172,15.9949159622192,17.1227588653564,0.0,0.144337564706802,,0.361418008804321,8.0,,36.029598236084,7.51724195480347,86.6900634765625
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,89.6216506958008,625.735717773438,2.0,0.399991303682327,11.9985313415527,124.405242919922,61.3845443725586,4.86660146713257,16.3920059204102,0.0,5.3777,8.0,15.9954118728638,0.0,10.8987169265747,0.0,20.5641345977783,5.04790019989014,0.124163895845413,34.9005661010742,1.0,33.6108856201172,7.2653751373291,0.0,0.198814362287521,1.0,0.0,1.65096366405487,2.0,0.275977373123169,0.390820860862732,361.158935546875,0.0107959425076842,-0.0220521669834852,0.0,0.163230746984482,-0.0826779454946518,10.0675249099731,-501.330474853516,-0.167060121893883,0.0,19.2049903869629,-56.5179405212402,14.84716796875,0.0,30.7532939910889,1.0,-0.0659949108958244,8.40200519561768,0.0,2.90192461013794,8.62400817871094,0.427600115537643,0.386877715587616,0.0,1.34714090824127,0.0,3.15329337120056,9.730149269104,0.0,7.54607057571411,3.55265307426453,0.666666686534882,4.97209644317627,1.0,1.03198063373566,1.31037068367004,6.09553146362305,2.70948314666748,0.257467210292816,7.0224289894104,0.0,1.63299322128296,1.09570550918579,2.0,166.0,3.0933084487915,1.0,40.3997001647949,56.0794677734375,0.801185667514801,0.0,2.19376945495605,4.52099990844727,0.0777510553598404,1.83014309406281,0.0729166641831398,-1.11213850975037,0.592065513134003,423.079986572266,49.0,0.590085685253143,0.0,-0.12537793815136,2.1923816204071,0.0,83.9,2.27311015129089,0.0,79.7020263671875,2.09897756576538,0.0803673639893532,0.0,0.105263157894737,34.613899230957,3260.67407226562,73.9405517578125,2.72565174102783,0.0,162.803436279297,0.5,159.589660644531,1.67999994754791,26.0,0.352670907974243,3.55265306122449,-225.990036010742,8.27232646942139,0.0,5771.8095703125,9.27611351013184,6208.05517578125,2.76735877990723,2.0800838470459,155.065765380859,1.03198065036281,0.0,-25.4771900177002,3.0,7.34913206100464,450.780578613281,0.260613977909088,0.519549548625946,4.77207469940186,3377.541015625,8.0,2.62109088897705,34.9759330749512,40.3743438720703,0.0,1.09735727310181,0.0,0.298896223306656,2.0,0.0,80.5724029541016,12.105655670166,-271.537292480469
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,457.041229248047,956.201110839844,2.0,0.441096425056458,11.988395690918,712.089111328125,48.9283180236816,20.0279197692871,12.5465898513794,0.0,4.0633,0.0,50.1082191467285,1.0,4.65889692306519,2.0,8.05725002288818,1.32949995994568,0.189779549837112,114.335350036621,1.0,11.0749111175537,4.34051609039307,0.0,0.744706451892853,4.0,85.2588729858398,6.9050555229187,8.0,1.16028344631195,0.396180242300034,156.678756713867,0.0326336435973644,-0.198549151420593,2.0,0.166522175073624,0.0211812630295753,6.49194860458374,-244.111999511719,-0.00518210418522358,0.0,11.8096294403076,-28.9003982543945,15.3457002639771,3.0,16.9324474334717,0.861078560352325,-0.00952187739312649,9.80707931518555,3.0,1.70344305038452,8.86342430114746,0.420042842626572,0.138146460056305,0.0,1.32653415203094,0.447213590145111,0.741975128650665,7.97078561782837,0.646330416202545,6.85861444473267,6.55785131454468,6.04276371002197,5.46986627578735,3.0,2.74934911727905,4.04875373840332,0.0972847118973732,3.94029355049133,0.333123087882996,13.9972867965698,0.0,2.62074136734009,3.02327656745911,2.0,489.0,9.09518337249756,1.0,280.495330810547,437.023345947266,0.255293548107147,0.439899384975433,12.2915344238281,3.98399996757507,0.0721687823534012,1.7546546459198,0.0721687823534012,-0.397757947444916,0.438638031482697,2536.03002929688,51.0,0.368305385112762,43.3699989318848,-0.0470905266702175,1.03485023975372,0.138921454548836,95.423,0.773914039134979,0.0,27.3234062194824,3.14744925498962,0.237336397171021,0.0,0.0714285714285714,29.3283672332764,2669.4462890625,47.0991134643555,2.56876659393311,3.0,96.156883239746,12.3649597167969,53.6567344665527,3.54999995231628,53.0,0.190450415015221,6.55785123966942,-149.81640625,11.5803823471069,0.0,4226.59521484375,10.2274761199951,4607.99462890625,1.04595506191254,22.7578048706055,49.3246421813965,2.74934911242604,43.37,-17.7367515563965,8.0,9.15804767608643,528.461120605469,0.125356763601303,0.465394884347916,7.57977485656738,3850.37182617188,0.0,5.46999931335449,16.0061473846436,59.7962036132812,0.0,4.35731554031372,0.0,0.22486138343811,4.0,0.0,93.5656967163086,34.4417953491211,300.362457275391
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,282.781372070312,441.069458007812,2.0,0.416569530963898,11.9984836578369,282.732391357422,54.0482711791992,21.4562435150146,9.25635623931885,0.0,1.4234,0.0,16.379373550415,0.0,0.347735911607742,1.0,0.562226474285126,0.364499986171722,0.344647526741028,31.1335372924805,1.0,0.506179809570312,5.03663396835327,3.0,0.641015529632568,3.0,95.3435974121094,1.5,2.0,0.640904545783997,0.214425042271614,158.364501953125,0.0486375279724598,-0.158298835158348,0.0,0.219496220350266,0.106770150363445,1.04670643806458,-158.337066650391,-0.0777667835354805,1.0,2.01430463790894,-32.5920257568359,7.17484521865845,4.0,2.10376572608948,0.783872842788696,0.0244564302265644,3.92686486244202,4.0,0.283186197280884,2.66748070716858,0.312005192041397,0.0,0.0,1.30291771888733,0.0,0.0,1.46000862121582,0.0,1.08458745479584,4.13265323638916,1.5,0.531938850879669,0.0,2.84444451332092,0.711378633975983,17.8930568695068,0.323128581047058,0.224180117249489,9.27490901947021,1.0,0.0,0.0703119933605194,2.0,103.0,7.06684923171997,0.0,124.747833251953,124.726219177246,0.358984440565109,5.31699800491333,9.46533298492432,0.88400000333786,0.0,0.438045114278793,0.0,-0.358922243118286,0.0680413842201233,331.040008544922,12.0,0.0144337564706802,84.8099975585938,-0.0738803893327713,0.184195280075073,0.216127142310143,44.9438,0.0360260978341103,0.5,18.6221981048584,1.77001476287842,0.321448922157288,0.0,0.181818181818182,13.666618347168,654.817016601562,19.9710292816162,0.78147441148758,2.0,69.8618469238281,1.65096366405487,16.5023097991943,1.78999996185303,21.0,0.0,4.13265306122449,-69.8497467041016,4.57215070724487,0.0,804.480102539062,2.9730658531189,685.703125,0.0,4.24583578109741,17.113899230957,2.84444444444444,84.81,-14.3778381347656,2.0,2.75758361816406,345.802276611328,0.0472290441393852,0.574342966079712,1.56730246543884,479.592437744141,0.0,1.09929239749908,31.972677230835,24.8899307250977,1.0,0.260491460561752,0.0,0.190839037299156,7.0,0.0,45.2159996032715,15.8520698547363,124.416862487793
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,663.896301269531,1665.22216796875,21.0,0.403628468513489,11.8900003433228,1420.05090332031,37.5265350341797,20.1194095611572,8.89439105987549,0.0,8.7935,0.0,107.759948730469,3.0,1.58600425720215,6.0,1.67810106277466,-2.49959993362427,0.132349222898483,327.167175292969,0.0,1.647620677948,3.95668864250183,0.0,0.852769613265991,29.0,61.7552528381348,0.5,15.0,1.82404434680939,0.549830913543701,114.621459960938,0.0258432254195213,-0.580230355262756,1.0,0.212210521101952,0.586362659931183,2.914057970047,-245.171279907227,-0.315349072217941,0.0,3.53894805908203,-17.4071254730225,20.64280128479,4.0,3.84908771514893,0.920675873756409,0.00892642792314291,12.8788938522339,4.0,0.795037984848022,9.0019006729126,0.467632681131363,0.0186432246118784,0.0,1.27636706829071,1.5,0.0,6.38438177108765,1.4439857006073,3.74768924713135,18.7438011169434,13.7463846206665,2.65587759017944,0.0,14.6049385070801,2.95388913154602,0.65206390619278,1.55447995662689,0.453969925642014,18.3362274169922,0.0,0.0,0.656019508838654,21.0,588.0,8.0748815536499,0.0,516.855041503906,1105.53479003906,0.147230371832848,0.927432119846344,15.6633176803589,9.37199974060059,0.0,3.93777322769165,0.0,-0.314920604228973,0.0,5429.0498046875,36.0,0.0,54.5699996948242,-0.0223593171685934,0.0,0.0793241411447525,125.3805,0.0,0.0,37.748291015625,6.32357358932495,0.0802839025855064,0.0,0.75,38.7372817993164,1483.76110839844,43.3796081542969,1.5391491651535,4.0,89.2348403930664,18.7768611907959,45.7178993225098,3.54999995231628,80.0,0.176776692271233,18.7438016528926,-190.870193481445,10.6761922836304,0.0,1694.02905273438,8.09824562072754,1778.60876464844,0.0,10.8426628112793,50.454418182373,14.6049382716049,54.57,-13.5517559051514,12.0,5.16891288757324,716.762512207031,0.214753717184067,0.405105888843536,4.03932762145996,1780.41394042969,0.0,2.89155602455139,30.973762512207,83.0844421386719,0.0,1.39893853664398,0.0,0.344867736101151,5.0,0.0,108.505699157715,69.9395599365234,549.274841308594
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,264.614959716797,328.874725341797,5.0,0.463687837123871,11.8900003433228,239.603378295898,30.7540187835693,11.1412658691406,7.50366020202637,0.0,1.7617,0.0,12.7685050964355,1.0,0.279811501502991,2.0,0.282820582389832,1.23570001125336,0.343967795372009,25.9353351593018,2.0,0.171958014369011,4.29299449920654,0.0,0.728555142879486,10.0,61.9525032043457,0.5,2.0,0.659691572189331,0.273057341575623,98.5901794433594,0.0306748561561108,-0.176942571997643,1.0,0.289350479841232,0.0732554718852043,0.606493055820465,-89.2713623046875,-0.0329196527600288,0.0,0.997890949249268,-19.6127529144287,6.59251737594604,2.0,0.747890949249268,0.829428374767303,-0.000557592196855694,3.42992234230042,2.0,0.467173844575882,2.5696587562561,0.447752118110657,0.0,0.0,1.46694278717041,0.5,0.0,0.937087059020996,0.650697648525238,0.544130742549896,5.76000022888184,2.80534768104553,0.217594742774963,1.0,7.0,2.44948983192444,5.45626735687256,0.0920976400375366,0.262033939361572,6.88353538513184,0.0,0.0,0.0481125228106976,5.0,96.0,4.19912624359131,0.0,96.109519958496,87.0251770019531,0.271444886922836,0.818971395492554,4.04656505584717,2.18600010871887,0.0,0.789774417877197,0.0,-0.245787709951401,0.0,439.019989013672,8.0,0.0,26.2999992370605,-0.0539991036057472,0.0,0.170571640133858,40.611,0.0,0.0,11.5489377975464,1.89463436603546,0.207518517971039,0.0,0.555555555555556,9.99627590179443,372.921264648438,11.7707452774048,0.696923434734344,2.0,35.8084602355957,1.31037068367004,9.32836818695068,2.11999988555908,24.0,0.0,5.76,-32.4238204956055,3.87694931030273,0.0,387.230529785156,1.9242502450943,304.986999511719,0.0,2.70160007476807,9.66045951843262,7.0,26.3,-7.12345266342163,1.0,1.47517478466034,301.252655029297,0.114733837544918,0.555502831935883,0.667497277259827,274.275939941406,0.0,0.25,15.9959182739258,25.0191020965576,0.0,0.16666667163372,0.0,0.27524146437645,3.0,0.0,39.9681015014648,18.178897857666,166.024795532227
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,148.805892944336,580.882507324219,0.0,0.386571615934372,11.9985313415527,186.601272583008,50.2580795288086,6.23645162582397,15.9030141830444,0.0,5.5064,7.0,15.4897804260254,0.0,13.6429405212402,2.0,23.1522674560547,5.21360015869141,0.130952432751656,33.6543159484863,1.0,39.0488357543945,8.44173526763916,0.0,0.321237564086914,0.0,0.0,0.5,0.0,0.402829080820084,0.346211612224579,314.421020507812,0.0134630594402552,-0.0114130768924952,0.0,0.19543331861496,-0.165572255849838,12.2385129928589,-394.281219482422,-0.179445207118988,0.0,21.0043907165527,-44.0216293334961,14.2217111587524,0.0,35.2167282104492,1.0,0.184580013155937,7.48723745346069,0.0,3.93717741966248,9.32194328308105,0.461969256401062,0.610091984272003,0.0,1.34600293636322,0.0,4.80915307998657,9.7920207977295,1.14471423625946,6.67425060272217,2.77777767181396,0.0,4.2209939956665,1.0,0.87111109495163,2.7494592666626,5.30101585388184,2.21372103691101,0.272349834442139,6.92801380157471,0.0,6.08914184570312,0.772060513496399,0.0,140.0,3.10393762588501,1.0,68.9308929443359,86.438735961914,0.678762435913086,0.0,2.88889217376709,4.35300016403198,0.0777510553598404,1.72282218933105,0.0721687823534012,-0.851162135601044,0.601175129413605,457.070007324219,48.0,0.594636619091034,0.0,-0.0950325354933739,2.29086518287659,0.0,78.604,2.39115405082703,0.0,70.9892730712891,2.10125374794006,0.0860203057527542,0.0,0.0,31.6621608734131,3153.40771484375,82.653305053711,3.64054441452026,0.0,145.648284912109,0.0,173.920974731445,1.78999996185303,26.0,0.549839675426483,2.77777777777778,-182.641677856445,8.90010547637939,0.0,5710.5244140625,9.29364204406738,5907.18359375,4.02630805969238,0.0,128.642578125,0.871111111111111,0.0,-20.3920040130615,3.0,6.48378610610962,463.226928710938,0.248674765229225,0.497462064027786,4.19591283798218,2676.76049804688,7.0,2.22816467285156,34.9749450683594,38.8611373901367,0.0,0.801135063171387,0.0,0.30329817533493,2.0,0.0,76.4124984741211,12.778862953186,-165.615142822266
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,118.621925354004,633.798645019531,0.0,0.434502601623535,11.9985313415527,142.349655151367,66.7387619018555,6.53558111190796,15.8327598571777,0.0,5.6828,8.0,14.8055858612061,0.0,10.2446041107178,0.0,17.654426574707,4.24259996414185,0.13970097899437,31.4167022705078,0.0,29.7396392822266,7.26024341583252,0.0,0.224597588181496,0.0,0.0,7.24288654327393,1.0,0.269523441791534,0.342368513345718,409.531219482422,0.0123744057491422,-0.0140093760564923,0.0,0.191200703382492,-0.11138341575861,9.36445236206055,-491.449005126953,-0.0686454325914383,0.0,16.4300899505615,-60.2031784057617,14.5876550674438,0.0,27.4662532806396,1.0,-0.0426623672246933,8.35483455657959,0.0,2.99182367324829,9.29447555541992,0.415799647569656,0.324377715587616,0.0,1.35555613040924,0.0,2.90385413169861,9.79196166992188,0.0,7.46047782897949,3.17896270751953,0.0,5.9508228302002,2.0,0.998959422111511,0.0,7.44346570968628,4.23353624343872,0.260149985551834,7.00774240493774,0.0,0.0,2.29388308525085,0.0,192.0,3.72563171386719,0.0,62.6505432128906,75.1824188232422,0.775402426719666,0.0,3.45178771018982,4.35500001907349,0.161900758743286,1.3013299703598,0.151484087109566,-0.930504739284515,0.829890787601471,370.079986572266,45.0,0.810432255268097,0.0,-0.113988116383553,2.45943522453308,0.0,81.216,2.47151970863342,0.0,79.7020263671875,1.98078095912933,0.148733794689178,0.0,0.0,35.613899230957,3269.501953125,79.8440246582031,2.80291223526001,0.0,216.295196533203,0.0,159.398941040039,1.67999994754791,24.0,0.291666656732559,3.17896274653031,-259.560333251953,8.97211360931396,0.0,5767.56982421875,9.32112979888916,5729.45654296875,2.54480147361755,3.14734530448914,124.881561279297,0.998959417273673,0.0,-31.7964992523193,4.0,7.34281063079834,528.153137207031,0.185698881745338,0.505253911018372,5.83734703063965,3299.20776367188,8.0,4.10719728469849,34.9759330749512,39.0407562255859,0.0,2.28477692604065,0.0,0.282656073570251,2.0,0.0,78.1775970458984,9.9192419052124,-290.909301757812
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,250.622055053711,287.196319580078,0.0,0.535620272159576,11.8500003814697,173.220550537109,27.1052303314209,16.1966457366943,9.76390075683594,0.0,3.3211,0.0,16.6848812103271,0.0,0.705341815948486,0.0,1.06618571281433,1.10160005092621,0.372646331787109,26.0974273681641,0.0,1.20681965351105,6.99253129959106,0.0,0.603143334388733,0.0,11.7809724807739,4.24264049530029,0.0,0.416870027780533,0.0349450334906578,164.904449462891,0.0389786064624786,-0.0155909238383174,0.0,0.193317487835884,-0.00349104357883334,1.78323984146118,-113.975761413574,0.00125647673849016,0.0,3.26907587051392,-10.9085855484009,7.11880207061768,0.0,4.51325750350952,0.97164809703827,0.000321125175105408,4.404700756073,0.0,0.288675129413605,3.21616744995117,0.085019201040268,0.0,0.0,1.17413973808289,0.0,0.0625,2.41363930702209,0.0,1.79905605316162,3.2925169467926,0.0,1.23806965351105,0.0,1.33333337306976,0.0,4.39013624191284,0.638793885707855,0.127198740839958,9.30712127685547,8.0,0.0,0.383959472179413,0.0,144.0,6.88650894165039,2.0,104.140113830566,71.9777297973633,0.396856635808945,4.75555562973022,6.73013544082642,2.02699995040894,0.078567422926426,0.00634095259010792,0.03125,-0.274292379617691,0.388888895511627,420.010009765625,19.0,0.127724334597588,12.8900003433228,-0.0262524429708719,0.606913268566132,0.0283519141376019,55.8047,0.159722223877907,0.0,13.3599882125854,2.41427206993103,0.304938644170761,0.0,0.0,15.3323707580566,1051.55212402344,21.6647415161133,0.605498850345612,1.0,68.5221710205078,9.71420001983643,19.6647415161133,2.67000007629395,22.0,0.0,3.29251700680272,-47.3599510192871,5.65248489379883,0.0,1504.48901367188,5.09118461608887,1288.29895019531,0.191638320684433,13.1604700088501,13.3323707580566,1.33333333333333,15.79,-4.53280687332153,0.0,4.57416725158691,403.745544433594,0.000681301113218069,0.553500294685364,3.82056403160095,814.577087402344,0.0,2.41376352310181,14.003080368042,28.2211360931396,1.0,1.75953793525696,0.0,0.259400516748428,13.0,0.0,61.4267997741699,10.4988632202148,85.7176055908203
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,242.439849853516,415.334075927734,2.0,0.481322705745697,11.8500003814697,228.714996337891,42.822395324707,17.8075828552246,9.8032293319702,0.0,3.6364,1.0,24.3830471038818,0.0,0.725418746471405,0.0,0.890861690044403,2.6774001121521,0.381714940071106,49.5867004394531,0.0,1.0321387052536,5.42532920837402,4.0,0.550677180290222,0.0,52.2567520141602,2.62074136734009,1.0,0.519502580165863,0.0822494700551033,197.817840576172,0.0404480881989002,-0.0272793807089329,0.0,0.230868622660637,0.00399232190102339,1.7542849779129,-186.619094848633,-0.00656332075595856,1.0,2.36615443229675,-25.0148143768311,8.90701580047607,1.0,3.46964645385742,0.881304144859314,-0.0393070951104164,5.14637756347656,1.0,0.473445147275925,3.87184524536133,0.397133857011795,0.0,0.0,1.43604874610901,0.0,0.0263523142784834,2.51403856277466,0.0,1.70614719390869,5.36507940292358,0.0,1.16762638092041,0.0,3.22560000419617,0.0,11.7730855941772,0.562440574169159,0.0903838500380516,10.0097436904907,8.0,0.0,0.275334179401398,2.0,202.0,6.7160210609436,2.0,106.73600769043,100.693534851074,0.4493228495121,4.94385385513306,7.83992481231689,3.03699994087219,0.0,0.976179838180542,0.0,-0.423886060714722,0.170103460550308,519.02001953125,19.0,0.0561312772333622,20.2299995422363,-0.0568185746669769,0.256364077329636,0.118695832788944,62.3648,0.0777263268828392,0.0,23.4872226715088,2.317542552948,0.253211289644241,0.0,0.125,18.2838287353516,1062.22778320312,25.5676593780518,0.89516818523407,0.0,87.0908203125,11.5276460647583,23.8997497558594,2.67000007629395,26.0,0.0,5.36507936507936,-82.1604919433594,6.39532566070557,0.0,1370.27905273438,4.98549175262451,1231.93395996094,0.117851130664349,13.483832359314,18.5676593780518,3.2256,20.23,-11.0129642486572,1.0,3.82962346076965,388.000915527344,0.0975229665637016,0.557592213153839,3.25173473358154,899.49658203125,1.0,1.65715873241425,34.9688529968262,33.1967239379883,0.0,0.965872406959534,0.0,0.231528654694557,7.0,0.0,70.3940963745117,12.4452772140503,44.622013092041
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,306.592193603516,336.289001464844,1.0,0.424224644899368,11.9934787750244,264.056335449219,31.5984058380127,17.7672157287598,8.20251178741455,0.0,1.5858,0.0,14.9036674499512,1.0,0.464345902204514,2.0,0.529958724975586,0.154499992728233,0.402958989143372,25.3666877746582,0.0,0.466113746166229,4.83613586425781,3.0,0.78520655632019,2.0,36.821174621582,1.65096366405487,0.0,0.676268935203552,0.1712396889925,83.8683547973633,0.0455032289028168,-0.0904800891876221,0.0,0.144185394048691,-0.0292728636413813,1.40924251079559,-72.232666015625,0.0512384288012981,0.0,1.94750583171844,-13.8311901092529,6.21764945983887,2.0,2.06838130950928,0.90569806098938,-0.00884069968014956,3.1390814781189,2.0,0.308925569057465,2.24540448188782,0.212592199444771,0.0,0.0,1.15413582324982,0.0,0.0196418557316065,1.3852037191391,0.16666667163372,0.853774070739746,3.40828394889832,2.0800838470459,0.443124085664749,0.0,1.99111115932465,2.24957680702209,6.5297384262085,0.219724088907242,0.0929321274161339,8.2546854019165,3.0,0.0,0.0253119710832834,1.0,84.0,5.71408843994141,1.0,119.71215057373,103.103576660156,0.214793428778648,2.80372548103333,6.93739652633667,0.955999970436096,0.0,0.162514135241508,0.0,-0.184993520379066,0.0680413842201233,351.019989013672,12.0,0.0240562614053488,35.25,-0.0354227609932423,0.184195280075073,0.0943019092082977,42.1434,0.0477660782635212,0.0,11.1344566345215,2.37808275222778,0.269167751073837,0.0,0.1,10.8303689956665,535.8583984375,13.9965543746948,0.6910440325737,1.0,32.7472839355469,1.65096366405487,13.5500202178955,2.11999988555908,21.0,0.0,3.40828402366864,-28.2040061950684,4.06383609771729,0.0,677.41455078125,3.13352584838867,567.162963867188,0.117851130664349,5.85380077362061,7.83064794540405,1.99111111111111,35.25,-5.40053415298462,0.0,2.33458280563354,353.639373779297,0.0196875017136335,0.517319023609161,1.39430165290833,275.319580078125,0.0,0.830066502094269,15.9949169158936,23.316722869873,0.0,0.144337564706802,0.0,0.288088828325272,8.0,0.0,45.4310989379883,13.2812767028809,222.723831176758
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,222.646499633789,198.025680541992,2.0,0.437582790851593,11.988787651062,146.740829467773,30.5306434631348,12.6839990615845,6.81088018417358,0.0,0.0803,0.0,7.56039953231812,0.0,0.113807119429111,2.0,0.093883216381073,-0.625699996948242,0.428994536399841,15.0434055328369,1.0,0.0272165518254042,3.52507853507996,0.0,0.741019189357758,7.0,78.1511840820312,0.0,0.0,0.488387525081635,0.243262007832527,77.8133316040039,0.0422152914106846,-0.122406773269176,1.0,0.316717892885208,-0.0344429612159729,0.492799282073975,-51.2848510742188,0.0497656837105751,0.0,0.40824830532074,-17.846643447876,4.45737600326538,3.0,0.20412415266037,0.73989474773407,0.000241517438553274,1.97666394710541,3.0,0.115470051765442,1.05274713039398,0.278266310691833,0.0,0.0,1.3332554101944,0.0,0.0,0.450156480073929,0.25,0.209353268146515,4.16666650772095,1.80720400810242,0.0272165518254042,0.0,3.83999991416931,0.0,21.7101020812988,0.0,0.286272138357162,6.09716796875,0.0,0.0,0.0,2.0,45.0,4.47790145874023,0.0,66.8963317871094,44.0897254943848,0.258980810642242,4.8805718421936,3.81103229522705,0.550999999046326,0.0,0.221396833658218,0.0,-0.170687884092331,0.0,154.029998779297,5.0,0.0,32.6699981689453,-0.0593977682292461,0.0,0.26010525226593,27.993,0.0,0.0,8.49444484710693,1.39786958694458,0.300817370414734,1.0,0.333333333333333,7.19063568115234,197.631240844727,7.21820688247681,0.288675129413605,3.0,23.3797798156738,0.333333343267441,6.0517430305481,1.57000005245209,15.0,0.0,4.16666666666667,-15.4090385437012,2.30209517478943,0.0,188.304061889648,1.47839784622192,136.415893554688,0.0,0.0,3.33209204673767,3.84,32.67,-5.3621997833252,0.0,0.696923434734344,222.308654785156,0.0363114215433598,0.617406249046326,0.20412415266037,73.5817489624023,0.0,0.0,16.0059261322021,15.3763437271118,0.0,0.0,1.0,0.229265406727791,5.0,1.0,27.4659996032715,11.6836557388306,144.83317565918
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,231.907730102539,122.44017791748,0.0,0.810679018497467,11.9969358444214,100.976890563965,20.291130065918,10.0380420684814,5.7985143661499,0.0,0.7968,0.0,3.30786228179932,1.0,0.0,0.0,0.0,-0.706900000572205,0.874144494533539,7.55784368515015,0.0,0.0,4.99268484115601,0.0,0.824703931808472,0.0,25.2037944793701,0.0,4.0,0.359091281890869,0.168022021651268,49.2934608459473,0.0356970131397247,-0.0895852074027061,0.0,0.129341155290604,0.00557419145479798,0.0,-21.4632816314697,0.0,0.0,0.0,-10.2530879974365,3.23667550086975,1.0,0.0,0.910370945930481,0.0,2.0773503780365,1.0,0.0,1.31947922706604,0.615275859832764,0.0,0.0,2.15422320365906,0.0,0.0,0.82735025882721,0.0,0.510310351848602,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,22.031759262085,0.0,0.0694901272654533,3.3127429485321,0.0,0.0,0.0,0.0,20.0,1.6608407497406,0.0,65.2127227783203,28.3948230743408,0.175296068191528,3.50508189201355,2.82270932197571,0.526000022888184,0.176776692271233,0.482615292072296,0.102062076330185,-0.0763271376490593,0.0,149.009994506836,0.0,0.0,9.22999954223633,-0.0364617519080639,0.0,0.089629054069519,20.053,0.0,0.0,5.77446889877319,1.16928684711456,0.126011848449707,0.0,0.0,5.66418409347534,150.494125366211,5.66418409347534,0.0,1.0,13.8613796234131,4.24264049530029,0.0,1.78999996185303,13.0,0.0,1.44,-6.03550004959106,1.76776695251465,0.0,150.034713745117,1.25,0.0,0.0,0.0,0.0,0.64,9.23,-2.88318061828613,2.0,0.883883476257324,255.99739074707,0.145684495568275,0.728268444538116,0.0,0.0,0.0,0.0,15.9974174499512,13.1763439178467,1.0,0.0,0.0,0.352966368198395,0.0,0.0,16.86669921875,10.6616563796997,182.6142578125
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,429.672760009766,990.833068847656,5.0,0.386124819517136,11.8500003814697,673.060180664062,47.1803016662598,20.7916641235352,11.2287511825562,1.0,3.9178,0.0,75.7158203125,0.0,1.10123932361603,1.0,1.6854362487793,0.229800000786781,0.177294686436653,163.861221313477,2.0,2.15956854820251,5.30177450180054,2.0,0.679287135601044,4.0,72.5432968139648,4.68954133987427,3.0,1.06406831741333,0.333959251642227,202.862014770508,0.032870389521122,-0.116292379796505,2.0,0.149024114012718,-0.0413804799318314,3.24205446243286,-317.772888183594,-0.0513858273625374,0.0,6.18063640594482,-26.3886375427246,13.1830968856812,4.0,9.50682735443115,0.885313332080841,0.0550832636654377,8.01674842834473,4.0,0.456542521715164,5.66599464416504,0.464991718530655,0.0,0.0,1.33752191066742,0.0,0.10667135566473,4.06157636642456,0.0,2.87698173522949,8.39273357391357,2.13182950019836,2.0102436542511,2.0,3.81944441795349,0.913967549800873,5.83176946640015,1.13316130638123,0.234621196985245,18.1496620178223,10.0,0.0,0.694051146507263,5.0,380.0,12.5685205459595,0.0,271.782958984375,425.733978271484,0.320712834596634,0.309316098690033,13.1514511108398,2.36999988555908,0.0641500279307365,1.30122399330139,0.0288675129413605,-0.502380132675171,0.451859205961227,1519.0400390625,37.0,0.137000188231468,40.6199989318848,-0.0417188741266727,0.63146436214447,0.114686645567417,84.4714,0.149133294820786,0.0,25.268913269043,4.27991771697998,0.269370019435883,0.0,0.2,26.6889133453369,1895.3642578125,37.4329681396484,1.07653844356537,4.0,128.317276000977,17.9505424499512,41.7613372802734,3.10999989509583,43.0,0.0,8.39273356401384,-201.002395629883,9.47519779205322,0.0,2687.67358398438,8.28871440887451,2815.28833007812,0.433583050966263,18.2539119720459,42.7606887817383,3.81944444444444,40.62,-16.6917304992676,3.0,7.2416205406189,559.991455078125,0.0716941133141518,0.486405342817307,5.93089008331299,2709.72338867188,0.0,3.83419013023376,15.9959259033203,50.5798606872559,1.0,2.73833060264587,2.0,0.235812529921532,18.0,0.0,95.2453002929688,26.4201393127441,226.810729980469
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,315.765106201172,1707.03344726562,4.0,0.424662321805954,11.8500003814697,782.227966308594,85.4536590576172,24.0514125823975,12.1747999191284,0.0,3.6541,0.0,76.8217391967773,0.0,2.41072583198547,2.0,2.79015517234802,0.563000023365021,0.11506275087595,199.53092956543,0.0,3.30403399467468,6.09752416610718,6.0,0.458238214254379,3.0,116.775215148926,10.6923065185547,0.0,1.13516891002655,0.606836438179016,373.319976806641,0.0349033996462822,-0.224177345633507,5.0,0.120577126741409,-0.0077856439165771,6.76257133483887,-924.805480957031,-0.146365493535995,2.0,9.71960639953613,-61.4022445678711,16.1585540771484,7.0,13.3368320465088,0.83053582906723,0.0883002504706383,9.76341724395752,9.0,1.50568604469299,8.00751972198486,0.485588997602463,0.0646305605769157,0.0,1.37335586547852,0.0,0.262235879898071,5.21145153045654,0.25,3.4562087059021,8.859375,2.67619299888611,2.37260508537292,3.0,5.43751811981201,3.74841165542603,3.60454201698303,1.50258469581604,0.299098193645477,16.5402545928955,6.0,0.0,0.851229310035706,4.0,585.0,9.8158712387085,4.0,217.589019775391,539.021606445312,0.541761815547943,0.121217347681522,16.5734691619873,-0.305999994277954,0.0,2.66341710090637,0.0,-1.34207737445831,0.181443691253662,1397.10998535156,50.0,0.0661547183990479,166.960006713867,-0.0891069173812866,0.469878643751144,0.169464156031609,103.2505,0.158829405903816,1.0,47.3967666625977,4.06096696853638,0.195090055465698,0.0,0.129032258064516,50.7024192810059,2863.34814453125,62.9798011779785,4.316565990448,9.0,257.249206542969,4.83511972427368,66.1001434326172,2.23000001907349,45.0,0.577350258827209,8.859375,-637.269653320312,14.2640657424927,1.0,4242.75634765625,10.2818078994751,4421.0595703125,1.17462301254272,18.0072765350342,63.9806175231934,5.43751795461074,172.62,-42.3113708496094,0.0,8.28354358673096,572.309875488281,0.161026373505592,0.463104575872421,6.58676433563232,3953.25854492188,0.0,5.09797668457031,31.9730739593506,55.9626884460449,0.0,3.55273675918579,0.0,0.24552021920681,27.0,1.0,113.425003051758,32.0613136291504,-57.5548515319824
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,349.785949707031,689.293395996094,3.0,0.47962698340416,11.988697052002,545.6337890625,47.9668617248535,25.4358196258545,8.86913108825684,0.0,0.0689000000000001,0.0,26.2318305969238,0.0,0.543313920497894,2.0,0.594139099121094,-1.93599998950958,0.186314940452576,54.0469055175781,1.0,0.425063639879227,4.4594988822937,0.0,0.791584253311157,5.0,78.1248474121094,2.38110160827637,1.0,1.23479843139648,0.41605669260025,92.0949249267578,0.0575626194477081,-0.17573007941246,1.0,0.139759227633476,-0.0160318668931723,1.72744655609131,-143.659576416016,-0.118189662694931,0.0,2.33629703521729,-22.531042098999,7.68904685974121,6.0,2.44317555427551,0.823199272155762,0.0720535889267921,3.95189094543457,6.0,0.425910323858261,2.96202850341797,0.434242278337479,0.0,0.16666667163372,1.50275099277496,0.0,0.0382757559418678,1.61036562919617,0.5,1.02552545070648,5.02422142028809,0.333333343267441,0.456179112195969,1.0,3.32409977912903,1.21644043922424,1.1797970533371,0.225328728556633,0.29493373632431,11.3258543014526,0.0,0.0,0.0981440246105194,3.0,143.0,8.45353412628174,0.0,154.563705444336,241.105133056641,0.208415731787682,1.08122885227203,11.2396020889282,-1.98099994659424,0.117851130664349,1.10151839256287,0.0589255653321743,-0.325109302997589,0.151374712586403,573.070007324219,14.0,0.0558150969445705,17.0699996948242,-0.0509889535605907,0.243120849132538,0.176800698041916,45.3086,0.0539997443556786,2.62074136734009,15.9343976974487,1.7708021402359,0.309794455766678,1.59054148197174,0.230769230769231,15.3815498352051,666.310424804688,20.2950038909912,1.04433107376099,7.0,40.6949844360352,0.0,17.2950038909912,1.35000002384186,27.0,0.0,5.0242214532872,-63.4804191589355,5.57005214691162,2.0,847.530395507812,3.68898367881775,654.327941894531,0.20412415266037,1.31037068367004,16.5437164306641,3.32409972299169,99.73,-9.956036567688,1.0,2.84900808334351,363.756011962891,0.0972569808363914,0.58888179063797,1.74382984638214,554.610595703125,0.0,1.07013893127441,16.0059280395508,27.2971019744873,1.0,0.634585499763489,1.0,0.156350418925285,3.0,2.0,43.4147987365723,18.9028987884521,257.691009521484
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,282.493255615234,440.950744628906,3.0,0.458706080913544,11.9962491989136,304.031311035156,41.8313293457031,19.9015483856201,8.90103912353516,0.0,1.9146,0.0,19.9131374359131,1.0,0.495079547166824,1.0,0.491834759712219,0.906000018119812,0.356545984745026,40.025577545166,1.0,0.402675300836563,4.72988843917847,2.0,0.689490437507629,4.0,70.4517059326172,1.31037068367004,0.0,0.742059111595154,0.235021412372589,127.219825744629,0.0485743544995785,-0.123096518218517,0.0,0.196094557642937,-0.00251537631265819,1.58205497264862,-136.919418334961,0.0191010106354952,1.0,1.86607563495636,-21.929780960083,7.02667045593262,2.0,1.84254634380341,0.828046262264252,0.00477552087977529,3.7221953868866,2.0,0.238802030682564,2.45369935035706,0.377406269311905,0.0,0.0,1.39888560771942,0.16666667163372,0.0248451996594667,1.68058359622955,0.125,0.937170565128326,4.88888883590698,2.75072979927063,0.545987129211426,0.0,2.77777767181396,1.66881787776947,9.47370529174805,0.269775480031967,0.0976644158363342,10.4505586624146,4.0,0.0,0.13450999557972,3.0,138.0,8.15365505218506,1.0,115.741180419922,124.565612792969,0.310509562492371,4.66770219802856,8.1539249420166,0.680000007152557,0.0,0.78243750333786,0.0,-0.334183663129807,0.0833333358168602,444.019989013672,15.0,0.0277777779847383,29.4599990844727,-0.0535247288644314,0.107038088142872,0.171953752636909,48.1508,0.027377737686038,0.0,13.5489377975464,1.51446640491486,0.335159242153168,0.0,0.25,12.9962759017944,657.978942871094,16.3283672332764,0.606493055820465,1.0,52.1236267089844,4.25141477584839,16.6604595184326,2.33999991416931,24.0,0.0,4.88888888888889,-56.0976753234863,4.57458591461182,0.0,815.31298828125,3.91745018959045,741.266174316406,0.117851130664349,8.42163562774658,10.9962759017944,2.77777777777778,29.46,-8.98491764068604,1.0,2.49884915351868,339.261383056641,0.0748704001307487,0.562773287296295,1.73876953125,459.317840576172,0.0,1.1175240278244,15.9982604980469,27.2055168151855,0.0,0.706875443458557,0.0,0.144917264580727,7.0,0.0,52.488899230957,15.0344839096069,155.273422241211
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,398.700347900391,767.34375,6.0,0.612649619579315,11.8900003433228,552.303161621094,44.1881637573242,21.3119277954102,9.11466121673584,0.0,1.0488,0.0,46.2780723571777,0.0,0.599646627902985,3.0,0.650233328342438,-0.297300010919571,0.198432177305222,98.279541015625,1.0,0.666209399700165,4.97613048553467,2.0,0.71975976228714,6.0,77.2737655639648,2.18224716186523,1.0,0.997053563594818,0.240192621946335,155.234970092773,0.0384736768901348,-0.121795050799847,1.0,0.16689071059227,0.00243305042386055,1.65835106372833,-215.040603637695,0.006625821813941,0.0,2.33684420585632,-22.8762378692627,10.0021066665649,4.0,2.66977548599243,0.860500395298004,-0.000146942562423646,5.42597389221191,4.0,0.540890634059906,3.92863917350769,0.414031118154526,0.0,0.0,1.61805844306946,0.0,0.0170103460550308,2.10518312454224,0.481411129236221,1.30994391441345,7.34999990463257,2.71033310890198,0.852125883102417,1.0,5.26446294784546,3.01495409011841,9.22828388214111,0.436431765556335,0.231248423457146,15.2804889678955,4.0,0.0,0.211846768856049,6.0,258.0,11.5485649108887,2.0,220.854202270508,305.940216064453,0.28024023771286,0.283418327569962,11.8054294586182,1.24899995326996,0.0,1.31631326675415,0.0,-0.388205260038376,0.0833333358168602,985.039978027344,19.0,0.0277777779847383,53.1599998474121,-0.0412976704537868,0.107038088142872,0.139499619603157,64.9436,0.0335307456552982,0.784136950969696,17.8544330596924,2.41561126708984,0.316828936338425,0.0,0.375,17.3568210601807,946.996643066406,21.8826694488525,1.01474142074585,4.0,85.9901275634766,4.88359355926514,20.8272018432617,2.33999991416931,35.0,0.0,7.35,-119.118583679199,6.52986717224121,3.0,1167.48107910156,4.50526475906372,1087.93786621094,0.117851130664349,8.42557334899902,19.3254795074463,5.26446280991736,53.16,-12.6719560623169,1.0,3.4747622013092,476.661560058594,0.086143396794796,0.591377735137939,2.44781398773193,894.109619140625,0.0,1.56547617912292,15.9949188232422,37.8910675048828,0.0,0.94933795928955,0.0,0.15808467566967,9.0,0.0,68.1613006591797,22.3889331817627,243.465377807617
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,614.88623046875,1566.8017578125,13.0,0.282100558280945,11.8900003433228,1326.35607910156,55.9889144897461,29.7691822052002,9.76204872131348,0.0,3.7177,0.0,168.958450317383,5.0,0.736499011516571,2.0,1.02304577827454,-1.27579998970032,0.175373822450638,410.060882568359,0.0,1.18211340904236,5.0154275894165,4.0,0.846537232398987,12.0,73.4469909667969,3.30192732810974,11.0,1.82604467868805,0.837394177913666,111.468414306641,0.0409843623638153,-0.519023835659027,0.0,0.07382932305336,-0.0902837142348289,1.79911375045776,-240.445785522461,0.398305952548981,0.0,2.95090103149414,-26.2197322845459,14.9741163253784,5.0,3.88759779930115,0.898882746696472,-0.283496201038361,8.99367046356201,5.0,0.321975260972977,5.85506391525269,0.471535861492157,0.0,0.0,1.34526443481445,0.0,0.0555555559694767,3.85796165466309,0.0625,2.53094530105591,12.3688888549805,3.93795084953308,1.64000129699707,0.0,7.42439746856689,1.04504311084747,0.958933889865875,0.97466778755188,0.15946426987648,32.8603477478027,2.0,0.0,0.5744309425354,13.0,644.0,26.8582859039307,2.0,446.625457763672,963.404846191406,0.153462797403336,0.387746036052704,21.6229839324951,3.28099989891052,0.117851130664349,1.88173532485962,0.0294627826660872,-0.33103084564209,0.222222223877907,2473.05004882812,29.0,0.0548540242016315,46.1500015258789,-0.036097701638937,0.312285453081131,0.101117260754108,92.762,0.0733043998479843,0.0,27.8723449707031,4.12032651901245,0.36300978064537,0.0,0.52,28.3209190368652,1352.02099609375,34.0953903198242,0.666666686534882,3.0,80.9655990600586,14.9108333587646,32.8735809326172,3.0,54.0,0.0,12.3688888888889,-174.648910522461,9.20195770263672,0.0,1695.08544921875,7.28209543228149,1634.99267578125,0.16666667163372,11.9529457092285,30.9851036071777,7.42439737034332,46.15,-19.0448246002197,4.0,5.86873388290405,652.907653808594,0.0572646223008633,0.591627955436707,4.37867212295532,1428.64172363281,0.0,3.17443227767944,15.9989385604858,57.4537887573242,1.0,2.29109382629395,0.0,0.125389009714127,8.0,0.0,93.1712036132812,42.3762092590332,503.417816162109
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,632.819641113281,1472.0302734375,19.0,0.435407668352127,11.8900003433228,1241.15649414062,47.831729888916,24.2710514068604,9.01786708831787,0.0,6.06600000000001,0.0,113.712577819824,2.0,1.03025674819946,4.0,1.02661406993866,-2.28920006752014,0.160772353410721,307.683959960938,2.0,0.912182211875916,4.45367765426636,0.0,0.8431596159935,26.0,99.6938934326172,1.06664621829987,14.0,1.65369868278503,0.536209285259247,117.713973999023,0.0323383957147598,-0.334569275379181,2.0,0.13330814242363,0.124197535216808,1.80209517478943,-230.873764038086,-0.0349373295903206,0.0,1.96531772613525,-23.5606784820557,17.6871891021729,4.0,2.02986979484558,0.867169320583344,0.0354279801249504,10.8788709640503,4.0,0.526099443435669,7.40613651275635,0.515344023704529,0.0,0.0,1.39502561092377,1.06904494762421,0.0,5.05840015411377,0.500584125518799,2.90082335472107,18.3673477172852,8.03979301452637,1.89997231960297,2.0,15.7526750564575,2.24943399429321,1.69866585731506,1.04085147380829,0.262632638216019,19.8794746398926,0.0,0.0,0.427991777658463,19.0,720.0,10.9396018981934,0.0,474.952423095703,931.529663085938,0.156840369105339,2.70826530456543,18.2162399291992,7.35599994659424,0.0,2.45340061187744,0.0,-0.307612836360931,0.0,3839.0400390625,29.0,0.0,52.5999984741211,-0.031391903758049,0.0,0.132830679416656,106.998,0.0,0.0,29.0978755950928,6.48647308349609,0.162722215056419,0.0,0.76,26.9925518035889,1337.68701171875,31.5414905548096,0.98559856414795,4.0,88.3482894897461,16.182544708252,32.3209190368652,3.44000005722046,68.0,0.0,18.3673469387755,-173.278518676758,9.48250579833984,0.0,1472.62731933594,6.8658275604248,1475.82543945312,0.0,12.4563493728638,31.3209190368652,15.7526753864447,52.6,-17.6830806732178,12.0,4.40548419952393,650.839721679688,0.123413749039173,0.444273918867111,3.22417974472046,1392.97229003906,0.0,2.0799458026886,15.9979372024536,69.9333038330078,0.0,1.09640455245972,0.0,0.3262899518013,3.0,0.0,92.5029983520508,51.6626930236816,515.105651855469
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,347.936676025391,532.956604003906,1.0,0.584404230117798,11.8500003814697,373.403411865234,36.9319953918457,20.7605476379395,10.0765161514282,0.0,3.1348,0.0,36.7259407043457,0.0,1.2087961435318,2.0,1.19862878322601,0.915000021457672,0.281612873077393,68.3190765380859,0.0,1.42745113372803,5.93190622329712,6.0,0.700626254081726,0.0,37.8463745117188,5.26933193206787,0.0,0.751907587051392,0.0316393189132214,148.671417236328,0.0418046899139881,-0.0131299579516053,0.0,0.115643985569477,0.00250134104862809,3.11453151702881,-159.553207397461,-0.00530712259933352,0.0,3.48781371116638,-16.1714458465576,9.61880207061768,2.0,4.9586329460144,0.923790276050568,4.7607423766749e-05,5.30341815948486,2.0,0.622008442878723,4.14273452758789,0.40290555357933,0.0,0.0,1.59844982624054,0.0,0.124002821743488,2.87293410301208,0.142857149243355,1.71052324771881,5.10416650772095,3.06523776054382,1.18796277046204,0.0,2.83111119270325,3.78969693183899,5.3165717124939,0.627955734729767,0.109306521713734,14.8471736907959,6.0,0.0,0.329027146100998,1.0,230.0,11.8726501464844,4.0,172.788177490234,185.435150146484,0.299373716115952,1.80358862876892,10.3098564147949,1.18599998950958,0.0,0.592006385326385,0.0,-0.321285933256149,0.136082768440247,849.02001953125,24.0,0.0481125228106976,52.0400009155273,-0.0325637981295586,0.350732952356339,0.0762097388505936,70.1768,0.0999465584754944,0.0,16.7199764251709,2.38251709938049,0.349742949008942,0.0,0.0588235294117647,17.3323707580566,1235.54272460938,24.6647415161133,1.27614235877991,2.0,73.8314361572266,5.46963167190552,24.9971122741699,2.77999997138977,32.0,0.0,5.10416666666667,-79.2354125976562,7.05539989471436,0.0,1686.6318359375,5.94414329528809,1607.73693847656,0.416666656732559,15.0080585479736,16.3323707580566,2.83111111111111,52.04,-8.03087139129639,0.0,4.03467750549316,458.761749267578,0.0398733392357826,0.611140131950378,3.39886808395386,1106.58752441406,0.0,2.18593811988831,14.0040884017944,37.5086898803711,0.0,1.32471287250519,0.0,0.160469397902489,14.0,0.0,75.1350021362305,16.1713123321533,199.265258789062
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,222.866226196289,211.095687866211,3.0,0.549436390399933,11.789999961853,157.604721069336,25.7160530090332,11.2789697647095,6.08470726013184,0.0,0.7355,0.0,7.54129648208618,1.0,0.0680413842201233,1.0,0.0580769516527653,0.862399995326996,0.441959112882614,15.1837291717529,2.0,0.0240562614053488,3.96330833435059,0.0,0.746603190898895,7.0,52.8089714050293,0.0,1.0,0.527976810932159,0.272876739501953,75.6406936645508,0.0377846173942089,-0.183973640203476,1.0,0.403482526540756,0.0750105679035187,0.492799282073975,-53.4909706115723,-0.0217447988688946,0.0,0.40824830532074,-14.4370822906494,4.30806064605713,2.0,0.20412415266037,0.823089599609375,-0.00594064220786095,2.10095357894897,2.0,0.0481125228106976,0.956172466278076,0.266637086868286,0.0,0.0,1.43864941596985,0.5,0.0,0.453263133764267,0.200000002980232,0.201184466481209,4.16666650772095,2.0,0.0589255653321743,1.0,3.83999991416931,0.81649661064148,2.24039578437805,0.0,0.285360097885132,6.3243408203125,0.0,0.0,0.0,3.0,45.0,4.81497859954834,0.0,66.5271072387695,47.0461006164551,0.253396779298782,3.32451319694519,3.36685037612915,0.955999970436096,0.0,0.210810273885727,0.0,-0.179195076227188,0.0,154.020004272461,5.0,0.0,26.2999992370605,-0.0483643151819706,0.0,0.176910370588303,26.83,0.0,0.0,8.54893779754639,1.29855227470398,0.321005553007126,0.0,0.5,6.99627590179443,184.141876220703,7.77074480056763,0.288675129413605,2.0,22.5792694091797,0.333333343267441,5.99627590179443,1.78999996185303,15.0,0.0,4.16666666666667,-15.9674243927002,2.30209517478943,0.0,172.791488647461,1.47839784622192,132.582962036133,0.0,1.41421353816986,3.33209204673767,3.84,26.3,-4.30956888198853,0.0,0.696923434734344,245.697937011719,0.0333331599831581,0.62257593870163,0.20412415266037,74.7263870239258,0.0,0.0,15.9959173202515,15.7383441925049,0.0,0.0,0.0,0.205326110124588,5.0,0.0,26.3542995452881,11.6196556091309,147.225524902344
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,150.434936523438,140.395217895508,0.0,0.525161385536194,11.9985628128052,60.4653053283691,30.47483253479,10.0197248458862,8.44905281066895,0.0,2.9934,2.0,5.23877143859863,0.0,0.436435788869858,0.0,0.344206035137177,2.14079999923706,0.324440598487854,9.84644889831543,0.0,0.499412149190903,6.00330066680908,2.0,0.430679231882095,0.0,0.0,0.333333343267441,0.0,0.173105746507645,0.0509229935705662,198.861999511719,0.0286854058504105,-0.0152897946536541,0.0,0.180951297283173,-0.00233003846369684,0.81649661064148,-79.9299087524414,-0.00136178592219949,0.0,0.760079681873322,-20.4551086425781,5.57718801498413,0.0,1.13807117938995,1.0,-0.0231314580887556,2.95526051521301,0.0,0.377964466810226,2.30930733680725,0.488543391227722,0.0,0.0,1.4200404882431,0.0,0.0,1.30749583244324,0.0,0.681525647640228,2.51999998092651,0.0,0.59917026758194,0.0,1.79999995231628,0.0,23.0162525177002,0.125988155603409,0.120973698794842,4.6076774597168,4.0,0.0,0.0,0.0,58.0,2.56632828712463,0.0,52.5464630126953,21.1203460693359,0.569320738315582,0.921889185905457,3.49985909461975,1.97000002861023,0.0,1.97357907794071e-09,0.0,-0.228830844163895,0.0833333358168602,88.0199966430664,7.0,0.0277777779847383,0.0,-0.0585607998073101,0.16666667163372,0.0,36.462,0.0629940778017044,0.0,23.4255065917969,2.04134893417358,0.167725935578346,0.0,0.0,11.9034748077393,480.79052734375,17.8069496154785,0.577350258827209,0.0,69.4618835449219,3.30192732810974,14.8069496154785,1.89999997615814,12.0,0.0,2.52,-27.9192733764648,3.3650438785553,0.0,564.630737304688,2.30453038215637,375.508026123047,0.0,5.65685415267944,5.90347480773926,1.8,0.0,-7.14490652084351,0.0,1.4267463684082,349.296936035156,4.28324070655961e-10,0.406335711479187,1.30473780632019,101.468994140625,2.0,0.333333343267441,34.9701538085938,17.5871715545654,0.0,0.0,0.0,0.443032085895538,6.0,0.0,40.3881988525391,5.21282815933228,-48.4270629882812
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,284.837005615234,231.796417236328,3.0,0.440179318189621,11.9989995956421,196.661285400391,26.4342346191406,17.4567832946777,6.5732626914978,0.0,0.2498,0.0,6.79518413543701,0.0,0.0,1.0,0.0,-1.52900004386902,0.392471015453339,14.9592838287354,0.0,0.0,4.50972747802734,0.0,0.848422467708588,6.0,29.6291465759277,0.0,3.0,0.585780084133148,0.0258236769586802,50.8884353637695,0.0519972033798695,-0.00787865929305553,0.0,0.203650787472725,-0.00440853089094162,0.0,-35.1351280212402,-0.000586941547226161,0.0,0.0,-8.97745037078857,4.19867038726807,2.0,0.0,0.91174590587616,-3.67218563042115e-05,2.34933519363403,2.0,0.0,1.30767750740051,0.361407727003098,0.0,0.0,1.33529353141785,0.0,0.0,0.674667656421661,0.0,0.278838753700256,5.0,1.65096366405487,0.102062076330185,0.0,5.33333349227905,0.0,8.23016834259033,0.0,0.0101464251056314,6.08410215377808,0.0,0.0,0.0,3.0,38.0,4.74420309066772,0.0,95.6270370483398,66.0242004394531,0.151577532291412,3.87895369529724,5.86068677902222,0.560000002384186,0.0,0.567953705787659,0.0,-0.104654349386692,0.0,259.019989013672,3.0,0.0,38.0499992370605,-0.026740450412035,0.0,0.0882540941238403,27.0981,0.0,0.0,6.71997594833374,0.771945655345917,0.334827810525894,0.0,0.6,5.52617311477661,176.59880065918,4.33237028121948,0.0,2.0,17.0845432281494,2.38110160827637,3.33237051963806,1.67999994754791,18.0,0.0,5.0,-11.7957563400269,1.70710682868958,1.0,139.541870117188,0.95710676908493,97.347526550293,0.0,0.0,2.33237051963806,5.33333333333333,38.05,-3.01395845413208,2.0,0.5,306.096313476562,0.0933504551649094,0.533706486225128,0.25,56.5544281005859,0.0,0.0,14.1130781173706,17.2415161132812,0.0,0.0,0.0,0.126879140734673,2.0,0.0,25.0181999206543,11.7984838485718,233.948577880859
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,1.0,,11.9939661026001,,,,6.64411687850952,0.0,0.7719,0.0,,0.0,0.133492842316628,0.0,0.126366481184959,-0.602800011634827,,,0.0,0.0248451996594667,3.99474692344666,1.0,,2.0,,0.0,1.0,,0.262317299842834,,,-0.106095008552074,0.0,,-0.0934500396251678,0.492799282073975,,0.107042357325554,1.0,0.594861328601837,,3.7946195602417,1.0,0.20412415266037,,-0.0386559516191483,2.06494927406311,2.0,0.0833333358168602,1.23747742176056,,0.0,0.0,,0.333333343267441,0.0,0.735937893390656,0.0,0.402544885873795,2.34375,0.0,0.107501164078712,0.0,1.1851851940155,0.0,,0.0248451996594667,0.169376835227013,,3.0,0.0,0.0,1.0,44.0,,0.0,,,,,,0.382999986410141,0.144337564706802,,0.039283711463213,,0.102062076330185,127.019996643066,4.0,0.0277777779847383,33.3699989318848,,0.102062076330185,,24.6308,0.0124225998297334,0.0,8.54893779754639,,,0.0,0.142857142857143,7.99627590179443,239.709121704102,9.32836818695068,0.20412415266037,1.0,,3.30192732810974,5.10656118392944,1.78999996185303,13.0,0.0,2.34375,,2.55873084068298,0.0,272.952056884766,2.05209517478943,112.339195251465,0.0,2.82842707633972,2.66418385505676,1.18518518518519,33.37,,3.0,1.41861128807068,,,,0.492799282073975,45.4687423706055,0.0,0.20412415266037,16.0007247924805,14.4047584533691,1.0,0.0,0.0,,5.0,0.0,8.89589977264404,8.47524166107178,
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,284.243347167969,545.004150390625,6.0,0.482818096876144,11.9963550567627,420.512054443359,57.1721305847168,24.0520496368408,8.26262950897217,0.0,-3.1518,0.0,12.2822465896606,0.0,0.335410207509995,0.0,0.387170821428299,-1.29809999465942,0.266599297523499,25.1590175628662,0.0,0.212132036685944,4.09075975418091,0.0,0.771575808525085,10.0,143.414901733398,0.0,6.0,1.14147591590881,0.370013624429703,84.1499328613281,0.0652890577912331,-0.152977347373962,0.0,0.141803056001663,-0.195289552211761,0.433012694120407,-124.492126464844,0.304942548274994,3.0,0.739198923110962,-33.1200790405273,6.03149509429932,3.0,0.61237245798111,0.610701620578766,-0.023338770493865,3.39736652374268,3.0,0.15811388194561,2.01246118545532,0.453830122947693,0.0,0.0,1.4097740650177,0.0,0.0,1.24868333339691,0.0,0.759674251079559,7.11111116409302,0.0,0.300000011920929,0.0,5.53086423873901,0.0,9.35389232635498,0.0670820400118828,0.0819768831133842,6.4931263923645,0.0,0.0,0.0,6.0,81.0,3.51687836647034,0.0,104.713340759277,154.913818359375,0.228424176573753,4.5392017364502,8.86061382293701,-2.06399989128113,0.0,0.856168568134308,0.0,-0.337932676076889,0.0,486.040008544922,9.0,0.0,63.9300003051758,-0.0899041369557381,0.0,0.389298349618912,38.9551,0.0,0.0,12.6833953857422,2.12007927894592,0.156223252415657,0.0,0.666666666666667,10.4948320388794,378.282928466797,10.4948320388794,0.20412415266037,4.0,31.0002689361572,6.37712240219116,10.6603984832764,1.67999994754791,25.0,0.0,7.11111111111111,-45.8620643615723,3.23205089569092,0.0,390.242950439453,2.09077024459839,356.142578125,0.0,0.0,10.9925518035889,5.53086419753086,65.13,-12.2012147903442,0.0,1.65775752067566,224.978378295898,0.131857678294182,0.473125874996185,0.866025388240814,281.16796875,0.0,0.433012694120407,15.9987030029297,24.0678958892822,0.0,0.0,1.0,0.326511323451996,0.0,0.0,38.8650016784668,18.3781051635742,200.093414306641
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,210.353576660156,262.265289306641,4.0,0.669848501682281,11.9985990524292,151.281036376953,40.6337127685547,12.1030015945435,6.6621527671814,0.0,1.4806,2.0,6.12324905395508,1.0,0.0,0.0,0.0,1.38090002536774,0.524487435817719,13.6972808837891,0.0,0.0,5.02324676513672,0.0,0.576824486255646,7.0,10.3947858810425,0.0,4.0,0.414837747812271,0.281933844089508,154.32160949707,0.0331884399056435,-0.113645315170288,0.0,0.100713536143303,-0.139849036931992,0.0,-110.984252929688,0.164972424507141,0.0,0.0,-28.5307102203369,5.50446224212646,1.0,0.0,0.971495747566223,-0.0253576152026653,3.18091773986816,1.0,0.0,1.74626588821411,0.533323526382446,0.0,0.0,1.7389794588089,0.0,0.0,0.751585185527802,0.0,0.429388910531998,6.0,0.0,0.231455028057098,0.0,6.0,0.0,5.45193433761597,0.131222665309906,0.114896833896637,5.97687673568726,0.0,0.0,0.0,4.0,54.0,4.76127862930298,0.0,76.7107315063477,55.1684417724609,0.423175513744354,0.228045955300331,4.4136643409729,1.54999995231628,0.0,0.423481166362762,0.0,-0.3043372631073,0.0,154.029998779297,4.0,0.0,9.22999954223633,-0.0782359465956688,0.0,0.0285042300820351,32.259,0.0,0.0,23.1999759674072,0.792117178440094,0.347462356090546,0.0,0.666666666666667,10.5676584243774,234.059600830078,9.56765842437744,0.0,1.0,56.2772674560547,2.94168281555176,9.86397171020508,1.57000005245209,15.0,0.0,6.0,-40.473201751709,2.06066012382507,0.0,190.143432617188,1.20710682868958,148.850158691406,0.0,0.0,6.90347480773926,6.0,9.23,-10.4044427871704,0.0,0.676776707172394,354.280426025391,0.0708532556891441,0.535807371139526,0.353553384542465,109.739952087402,2.0,0.176776692271233,34.9701538085938,17.5363445281982,0.0,0.0,0.0,0.13253028690815,0.0,0.0,31.6991004943848,11.5016555786133,56.0319671630859
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,399.784118652344,1296.31115722656,1.0,0.43687903881073,11.8999996185303,841.941833496094,73.6701278686523,31.3287010192871,10.6924905776978,0.0,3.0064,0.0,62.0913429260254,4.0,1.65968954563141,1.0,2.53753423690796,-1.13530004024506,0.170732736587524,106.26700592041,1.0,3.10514354705811,5.18460464477539,8.0,0.649490535259247,2.0,147.205551147461,21.3672943115234,0.0,1.36782133579254,0.74701189994812,215.750823974609,0.0508967041969299,-0.328907459974289,1.0,0.103427432477474,0.0975417047739029,4.83660221099854,-454.369323730469,-0.480904787778854,1.0,9.52715587615967,-42.3414268493652,12.6072568893433,5.0,14.2630453109741,0.760849416255951,0.585340082645416,7.4696249961853,6.0,0.692337870597839,5.75286388397217,0.259778439998627,0.0,0.0,1.21645295619965,1.39629077911377,0.155708998441696,4.50429058074951,0.0,3.43170738220215,6.02055168151855,0.944173991680145,2.33435201644897,1.0,2.33333325386047,2.4911732673645,4.23990297317505,1.52248334884644,0.260079950094223,15.6808280944824,4.0,0.0,1.02271699905396,1.0,391.0,9.39412307739258,3.0,246.081100463867,518.24462890625,0.350509464740753,2.20336961746216,19.2839107513428,1.65199995040894,0.196418553590775,0.52659809589386,0.0793816149234772,-0.738169848918915,0.522165536880493,1048.06005859375,47.0,0.166238144040108,74.2200012207031,-0.0687880143523216,1.01781952381134,0.239150613546371,85.5888,0.245645403862,0.0,28.6468143463135,5.76010704040527,0.199312508106232,0.0,0.0357142857142857,31.3209190368652,2133.458984375,48.7558479309082,1.70031785964966,2.0,132.802169799805,3.63587737083435,54.306022644043,2.77999997138977,36.0,0.0,6.02055164954029,-279.680206298828,10.9136419296265,0.0,3328.45458984375,10.2500095367432,3513.75122070312,0.577658295631409,18.3096237182617,56.4026641845703,2.33333333333333,78.13,-26.0626277923584,0.0,9.78564262390137,468.329376220703,0.0335822887718678,0.519795477390289,7.89913558959961,3183.3310546875,0.0,6.41362047195435,15.9999418258667,44.4935150146484,3.0,5.16561126708984,0.0,0.367334365844727,18.0,0.0,90.2273025512695,21.7404842376709,184.033309936523
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,127.408729553223,174.867065429688,1.0,0.520722985267639,11.9989995956421,65.3125152587891,31.1420021057129,8.43334484100342,8.33725643157959,0.0,2.7714,1.0,6.95325708389282,0.0,0.408175408840179,0.0,0.335099399089813,0.697700023651123,0.254386872053146,12.496376991272,0.0,0.335171967744827,3.53151726722717,2.0,0.37349808216095,3.0,0.0,0.333333343267441,0.0,0.191463321447372,0.082793116569519,213.714126586914,0.0247223116457462,-0.00583294266834855,2.0,0.246834740042686,-0.0110231041908264,1.44868838787079,-109.554550170898,-0.00359321758151054,0.0,1.40419375896454,-22.7086563110352,5.70700454711914,2.0,1.49826681613922,1.0,-0.0235103368759155,2.97706913948059,0.0,0.300785630941391,2.16996240615845,0.169904053211212,0.0,0.0,1.16199719905853,0.0,0.0124225998297334,1.28942108154297,0.0,0.688795149326324,3.40828394889832,0.0,0.464182257652283,0.0,2.28571438789368,0.0,17.8931064605713,0.191982254385948,0.175369933247566,5.54308938980103,4.0,0.0,0.0202860198915005,1.0,88.0,3.62489795684814,0.0,43.462028503418,22.2795906066895,0.62650191783905,1.66120064258575,2.87680673599243,2.77900004386902,0.0,4.42927012045402e-06,0.0,-0.321158647537231,0.0833333358168602,106.040000915527,11.0,0.0277777779847383,34.1399993896484,-0.0665703192353249,0.131445854902267,0.0,40.274,0.043919637799263,0.0,19.6216793060303,1.91818714141846,0.240461766719818,0.0,0.1,13.2248544692993,476.984619140625,18.6744976043701,0.788675129413605,0.0,72.9027709960938,3.30192732810974,16.5642127990723,1.67999994754791,14.0,0.0,3.40828402366864,-37.3715591430664,4.26396894454956,0.0,582.19140625,3.00332260131836,446.965545654297,0.16666667163372,5.65685415267944,9.44629096984863,2.28571428571429,45.82,-7.74644136428833,0.0,1.95252978801727,341.122863769531,7.99061695033743e-07,0.471370220184326,1.44913530349731,198.562622070312,1.0,0.919957399368286,34.9688529968262,18.1111717224121,0.0,0.19245009124279,0.0,0.346050173044205,9.0,0.0,8.50139999389648,6.048828125,-86.3053894042969
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,311.164794921875,898.790344238281,2.0,0.362118989229202,11.8500003814697,524.848205566406,66.3479766845703,33.7245216369629,12.5015048980713,0.0,1.6855,0.0,38.0052146911621,0.0,1.21802508831024,0.0,1.87801253795624,1.8396999835968,0.204854264855385,87.6892166137695,1.0,2.08670425415039,5.12747764587402,2.0,0.583949565887451,0.0,150.258666992188,2.62074136734009,0.0,0.984959959983826,0.301696985960007,221.697662353516,0.0632893517613411,-0.235018447041512,0.0,0.156459599733353,0.134829267859459,3.46419262886047,-373.942108154297,-0.0747206136584282,2.0,6.82648849487305,-32.6234550476074,10.0623569488525,4.0,9.75944805145264,0.718016028404236,0.0228452831506729,5.91300821304321,4.0,0.4915931224823,4.28967475891113,0.487508833408356,0.0279508493840694,0.0,1.29423177242279,0.0,0.151062950491905,3.18034100532532,0.0,2.31329822540283,5.78000020980835,0.0,1.50150609016418,2.0,2.49215793609619,0.0,3.38956379890442,0.722434997558594,0.26398441195488,11.1585865020752,10.0,0.0,0.418590992689133,2.0,250.0,5.60189056396484,2.0,165.808044433594,279.671905517578,0.416050434112549,2.88337969779968,17.970531463623,1.55400002002716,0.0833333358168602,1.86074185371399,0.025000000372529,-0.70176100730896,0.467015862464905,747.039978027344,32.0,0.111510708928108,65.1800003051758,-0.061223030090332,0.541706025600433,0.281983971595764,68.174,0.0945532098412514,0.5,21.268913269043,3.69595384597778,0.126518845558167,0.0,0.0952380952380952,22.3289241790771,1602.69787597656,33.017219543457,1.23125290870667,4.0,118.134368896484,13.9952611923218,35.2110366821289,2.67000007629395,31.0,0.0680413842201233,5.78,-199.259719848633,8.22828578948975,0.0,2346.9404296875,7.10593748092651,2416.79931640625,0.566635370254517,12.3981561660767,37.0965042114258,2.49215792320173,65.18,-17.3838157653809,0.0,6.46253728866577,382.603790283203,0.166754275560379,0.444603979587555,5.09084510803223,2171.73168945312,0.0,2.90990948677063,15.9959239959717,38.2055168151855,1.0,2.09917163848877,0.0,0.331220626831055,6.0,2.0,78.5282974243164,15.7584838867188,89.4671325683594
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,252.349472045898,346.157897949219,0.0,0.543776333332062,11.8500003814697,231.14289855957,36.8209342956543,19.5480003356934,9.69633007049561,0.0,2.0042,0.0,15.9191932678223,0.0,0.681285560131073,0.0,0.897791862487793,-0.445600003004074,0.329637408256531,24.2372875213623,0.0,1.00145995616913,6.12990617752075,2.0,0.667738318443298,0.0,42.7943840026855,3.96540641784668,0.0,0.61162394285202,0.030766174197197,125.567230224609,0.0517256855964661,-0.00985705945640802,0.0,0.135505944490433,-0.00288031622767448,1.94548285007477,-115.014999389648,0.00240391958504915,0.0,3.09814167022705,-17.2729339599609,6.61880207061768,2.0,4.32624292373657,0.886762380599976,-0.012502770870924,3.81538414955139,2.0,0.311004221439362,2.78960061073303,0.191792398691177,0.0,0.0,1.28865587711334,0.0,0.0689458549022675,1.98952960968018,0.0,1.35858237743378,3.3950617313385,0.0,0.871011316776276,0.0,1.5625,0.0,7.14554643630981,0.386894524097443,0.126750335097313,8.11467170715332,6.0,0.0,0.200391709804535,0.0,108.0,4.82216691970825,2.0,95.3670806884766,87.352767944336,0.332261651754379,2.78183698654175,7.38751602172852,0.129999995231628,0.0,0.0128626255318522,0.0,-0.304339557886124,0.136082768440247,397.019989013672,18.0,0.0481125228106976,52.0400009155273,-0.0457056611776352,0.310875236988068,0.113237604498863,52.7728,0.0796118155121803,0.0,12.7199764251709,3.27964234352112,0.195689648389816,0.0,0.0,13.3323707580566,884.426574707031,18.6647415161133,0.743570029735565,2.0,47.4539566040039,6.12046384811401,18.9971122741699,2.33999991416931,22.0,0.0,3.39506172839506,-43.4660911560059,5.14408445358276,0.0,1210.79284667969,4.40559387207031,1122.134765625,0.248005643486977,11.106315612793,12.9971113204956,1.5625,52.04,-6.52772998809814,0.0,3.62037038803101,335.122314453125,0.00158510729670525,0.553087174892426,2.80134654045105,653.528442382812,0.0,1.53337299823761,14.0040845870972,26.4679298400879,0.0,1.00923633575439,0.0,0.404162019491196,12.0,0.0,56.2523994445801,9.61207008361816,126.782241821289
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,322.842956542969,455.629364013672,4.0,,11.9989995956421,359.873291015625,31.051456451416,14.6717014312744,10.134165763855,0.0,2.7477,0.0,,0.0,0.644113481044769,0.0,0.842595636844635,-0.180999994277954,0.339600324630737,,0.0,0.737662374973297,3.41172909736633,4.0,0.789837837219238,4.0,50.9634704589844,2.52506470680237,0.0,0.880432844161987,0.490651518106461,85.9029235839844,0.0358944348990917,-0.26998382806778,2.0,0.258689552545547,-0.0687616541981697,2.32489705085754,-95.7560577392578,0.266496360301971,1.0,3.03617382049561,-16.3797550201416,9.04774475097656,6.0,3.48097133636475,0.875317454338074,-0.261955767869949,5.20305967330933,6.0,0.35037836432457,3.64736795425415,,0.0,0.0,,0.721124768257141,0.0239986199885607,2.49326467514038,0.0,1.73439431190491,6.25,0.0,0.934232831001282,0.0,3.48444437980652,0.0,3.81054401397705,0.554020643234253,0.277929544448853,,3.0,0.0,0.299924612045288,4.0,292.0,,0.0,131.960723876953,147.096725463867,0.210162177681923,1.36675357818604,5.99699735641479,2.51999998092651,0.235702261328697,,0.113077633082867,-0.234267950057983,0.287457466125488,304.089996337891,20.0,0.111281804740429,144.710006713867,-0.0400731973350048,0.474854648113251,0.124682538211346,63.3815,0.113859154284,1.65096366405487,27.6655807495117,,,0.458566069602966,0.222222222222222,24.6336917877197,1084.03588867188,34.6294898986816,1.03745746612549,4.0,35.1124649047852,1.55034387111664,28.6263103485107,1.35000002384186,23.0,0.0,6.25,-39.1398963928223,7.15861511230469,1.0,1453.76782226562,5.67093706130981,1123.6640625,0.25,6.06319618225098,28.0518188476562,3.48444444444444,144.71,-6.69515705108643,4.0,4.38314771652222,357.782409667969,,,3.01582217216492,1042.0419921875,0.0,2.28707909584045,31.9720726013184,28.5887584686279,2.0,1.37520980834961,0.0,,17.0,1.0,25.4272003173828,13.9912424087524,236.940032958984
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,348.979339599609,1276.35400390625,4.0,0.442631363868713,11.994402885437,773.434204101562,99.1155624389648,36.0252151489258,8.95776844024658,0.25,-1.8507,0.0,28.5151844024658,0.0,0.796075522899628,0.0,1.12242066860199,-2.74819993972778,0.156540989875793,55.8539886474609,4.0,1.01459801197052,4.39067077636719,0.0,0.60597151517868,3.0,257.050140380859,1.19055080413818,7.0,1.34299957752228,0.753251075744629,226.921203613281,0.0625545755028725,-0.441086739301682,2.0,0.118181943893433,-0.143017560243607,2.09341287612915,-502.919830322266,0.321773022413254,2.0,3.94405841827393,-63.0903472900391,10.4495258331299,6.0,4.2277512550354,0.553655326366425,0.0094056436792016,6.06146907806396,6.0,0.586748540401459,4.61840295791626,0.336946427822113,0.0,0.0,1.26143407821655,0.0,0.0,2.9039888381958,0.0,2.15783953666687,7.13580226898193,0.0,1.25642240047455,4.0,5.11999988555908,0.0,7.41829442977905,0.727217972278595,0.283178865909576,11.3821792602539,0.0,0.0,0.359160959720612,4.0,328.0,8.10797500610352,0.0,200.977386474609,445.421173095703,0.394028455018997,0.423699557781219,20.746940612793,-1.40199995040894,0.0,0.793249487876892,0.0,-0.873275458812714,0.136082768440247,954.080017089844,24.0,0.0500000007450581,,-0.109550766646862,0.368390560150146,0.446344643831253,59.5068,0.0781284347176552,0.100000001490116,23.5378284454346,2.48095488548279,0.28425458073616,0.872871577739716,0.2,22.9902210235596,1103.51428222656,32.2040863037109,1.56294882297516,8.0,130.684051513672,7.38071346282959,28.5945777893066,1.78999996185303,35.0,0.0,7.1358024691358,-289.631805419922,8.4978551864624,0.0,1424.59582519531,5.77702951431274,1278.39721679688,0.0,7.64750289916992,25.8980331420898,5.12,108.2,-36.3337631225586,1.0,5.39387178421021,318.850402832031,0.0696922317147255,0.481856286525726,3.32986688613892,1029.44421386719,0.0,2.39103484153748,15.9979333877563,37.6366882324219,2.0,1.06531405448914,2.0,0.217968344688416,5.0,2.0,62.8157997131348,26.0073127746582,122.058128356934
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,342.416687011719,603.39404296875,3.0,0.34173721075058,11.9962491989136,458.928283691406,43.4254570007324,19.6013355255127,8.71209526062012,0.0,2.2754,0.0,26.9874401092529,1.0,0.435097366571426,2.0,0.557734251022339,-0.560000002384186,0.259790599346161,51.7741775512695,1.0,0.544049918651581,4.73648548126221,3.0,0.760578095912933,4.0,84.710578918457,2.40685200691223,1.0,1.01937437057495,0.29498416185379,107.789138793945,0.0435386076569557,-0.144952550530434,0.0,0.163485750555992,-0.0213297419250011,1.60537827014923,-144.465759277344,0.0125794867053628,1.0,2.43320798873901,-23.8241214752197,8.31918334960938,4.0,2.93088245391846,0.811840355396271,-0.0158577356487513,4.39743566513062,4.0,0.316794484853745,2.81415867805481,0.420512467622757,0.0,0.0,1.26437842845917,0.142857149243355,0.0196418557316065,1.58411419391632,0.111111111938953,1.07918167114258,5.77777767181396,2.00593781471252,0.628866016864777,1.0,3.96000003814697,2.05947661399841,7.92383766174316,0.280694365501404,0.161145329475403,13.7581214904785,3.0,0.0,0.139237225055695,3.0,182.0,11.4935579299927,0.0,154.157989501953,206.612182617188,0.239421918988228,1.94936871528625,8.82463550567627,0.867999970912933,0.0,0.564378201961517,0.0,-0.320888251066208,0.0680413842201233,602.039978027344,17.0,0.0240562614053488,67.8399963378906,-0.0529182888567448,0.164266422390938,0.18815965950489,57.4212,0.0344681032001972,0.0,16.268913269043,1.70018541812897,0.376551270484924,0.0,0.214285714285714,15.4948320388794,769.311462402344,20.712760925293,1.01474142074585,3.0,48.5272979736328,2.33481526374817,19.2144832611084,2.11999988555908,28.0,0.0,5.77777777777778,-65.0393218994141,5.83466577529907,0.0,978.442321777344,3.91976571083069,908.439636230469,0.117851130664349,7.18844223022461,16.8548202514648,3.96,67.84,-10.725757598877,0.0,3.25076985359192,365.495239257812,0.0410214550793171,0.502128779888153,2.28936100006104,700.105895996094,0.0,1.36763274669647,15.9982624053955,30.7391014099121,0.0,0.818795144557953,0.0,0.123576857149601,11.0,1.0,58.6713981628418,17.8808975219727,234.627532958984
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,208.944290161133,335.540313720703,0.0,0.529179155826569,11.8500003814697,220.646148681641,46.4285926818848,22.1517696380615,7.89214658737183,0.0,0.5566,0.0,9.17852973937988,0.0,0.342518478631973,0.0,0.306271016597748,-1.55309998989105,0.339764535427094,15.8510074615479,0.0,0.298112750053406,4.93480730056763,3.0,0.657584607601166,0.0,90.443489074707,1.65096366405487,0.0,0.694412469863892,0.09298737347126,108.800796508789,0.0697155371308327,-0.0189520716667175,0.0,0.206305131316185,-0.0267242919653654,1.47827804088593,-114.894157409668,-0.000209629492019303,1.0,1.55802857875824,-24.2768211364746,4.83396482467651,3.0,2.07593297958374,0.715358316898346,-0.0197017807513475,2.53899097442627,3.0,0.244108095765114,1.81825315952301,0.187367871403694,0.0,0.0,1.27217924594879,0.0,0.0215165745466948,1.05158722400665,0.0,0.572996973991394,2.72222232818604,0.0,0.32458508014679,0.0,1.70414197444916,0.0,10.5856628417969,0.0909610167145729,0.163956075906754,6.26658487319946,3.0,0.0,0.00621129991486669,0.0,67.0,3.99388480186462,0.0,66.3910217285156,70.1092300415039,0.342415362596512,4.08924722671509,7.03861570358276,0.180000007152557,0.0,0.0456333644688129,0.0,-0.361592262983322,0.0680413842201233,217.029998779297,10.0,0.0240562614053488,72.2699966430664,-0.0764034539461136,0.20412415266037,0.284641683101654,36.9316,0.0385360643267632,0.0,10.4944448471069,2.22706651687622,0.227997794747353,0.0,0.0,9.66446208953857,452.955139160156,13.3289251327515,0.760079681873322,2.0,34.5709190368652,1.65096366405487,11.8823909759521,1.78999996185303,17.0,0.0,2.72222222222222,-36.5070533752441,3.87279200553894,0.0,567.394409179688,2.86036610603333,430.126800537109,0.16666667163372,5.85380077362061,5.02445030212402,1.70414201183432,72.27,-7.7138409614563,0.0,1.81676292419434,227.30158996582,0.00728201493620872,0.55563223361969,1.33160018920898,150.62841796875,0.0,0.504473328590393,15.9949169158936,18.8963432312012,0.0,0.0680413842201233,0.0,0.355387598276138,9.0,0.0,39.6609001159668,7.42565584182739,100.143486022949
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,215.782684326172,342.027496337891,0.0,0.438883274793625,11.8500003814697,225.936798095703,50.6952209472656,21.7050037384033,7.54720163345337,0.0,1.1209,0.0,8.58663368225098,2.0,0.343271672725677,0.0,0.418364018201828,-0.356000006198883,0.344112575054169,15.7512626647949,0.0,0.357420712709427,4.73680686950684,3.0,0.660580813884735,0.0,123.207321166992,1.65096366405487,1.0,0.691665887832642,0.358482718467712,110.87329864502,0.06644606590271,-0.242228090763092,0.0,0.207999840378761,0.0846905708312988,1.29197371006012,-116.090682983398,-0.0559304244816303,1.0,1.95425176620483,-28.9902172088623,5.20286798477173,3.0,2.23966002464294,0.622822403907776,0.0349875167012215,2.94723916053772,3.0,0.192386731505394,2.03756427764893,0.125000014901161,0.0,0.0,1.10678625106812,0.447213590145111,0.0138888889923692,1.35615253448486,0.0,0.885225236415863,2.55999994277954,0.0,0.499630033969879,0.0,1.24099719524384,0.0,12.0735197067261,0.21403905749321,0.215978667140007,6.34333419799805,3.0,0.0,0.0907282754778862,0.0,86.0,4.45892429351807,0.0,70.486701965332,73.8036117553711,0.339419156312943,8.03401374816895,7.09006977081299,1.14199995994568,0.117851130664349,0.103420779109001,0.0294627826660872,-0.355391263961792,0.234708055853844,199.029998779297,11.0,0.0580769516527653,0.0,-0.0887484699487686,0.330230087041855,0.377177625894547,34.2298,0.058547168970108,0.0,12.3234071731567,1.78098952770233,0.277197986841202,0.0,0.0,12.6604595184326,490.998901367188,17.7670211791992,0.622008442878723,0.0,36.2174263000488,2.44948983192444,12.9925518035889,1.89999997615814,16.0,0.0,2.56,-37.9217147827148,4.36928701400757,0.0,658.041564941406,3.55187177658081,461.595001220703,0.0833333358168602,6.89817905426025,7.77074480056763,1.2409972299169,38.69,-9.46982765197754,0.0,2.93724489212036,203.448654174805,0.016303850337863,0.542902946472168,2.07214522361755,220.76725769043,0.0,1.23621129989624,15.996919631958,18.7267570495605,1.0,0.668470025062561,0.0,0.280765503644943,9.0,0.0,38.6888008117676,10.3912420272827,104.909378051758
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,303.056488037109,442.565246582031,2.0,0.424550950527191,11.8500003814697,297.51806640625,48.5034217834473,22.4875736236572,8.81363296508789,0.0,2.1438,0.0,17.184419631958,2.0,0.457979053258896,0.0,0.592117011547089,1.04019999504089,0.321401596069336,33.6067657470703,1.0,0.54393869638443,5.35444307327271,3.0,0.672258079051971,3.0,65.7292175292969,1.65096366405487,2.0,0.659972429275513,0.304060280323029,147.747299194336,0.0498832836747169,-0.235097572207451,0.0,0.162219822406769,0.0804841443896294,1.32770919799805,-145.04719543457,0.0111519182100892,0.0,2.12406396865845,-26.0158500671387,6.74721813201904,2.0,2.34669089317322,0.854195475578308,-0.0127060227096081,3.8936824798584,2.0,0.235702261328697,2.68041300773621,0.347802758216858,0.0,0.0,1.3218195438385,0.0,0.0138888889923692,1.81702029705048,0.0,1.23458707332611,3.80622839927673,1.86186528205872,0.725934505462646,0.0,1.85950410366058,0.669432938098907,10.5078191757202,0.385899424552917,0.206222757697105,9.6189546585083,3.0,0.0,0.20709490776062,2.0,140.0,7.42910146713257,1.0,136.619003295898,134.122268676758,0.327741920948029,4.24452686309814,10.1374835968018,2.47099995613098,0.117851130664349,0.56286609172821,0.0294627826660872,-0.321752369403839,0.234708055853844,397.019989013672,14.0,0.0580769516527653,18.4599990844727,-0.0577099211513996,0.310301214456558,0.14580449461937,46.466,0.0647992268204689,0.0,13.5489377975464,1.6269873380661,0.32925483584404,0.0,0.153846153846154,14.3283681869507,700.18017578125,19.1028366088867,0.537457466125488,0.0,66.6050415039062,5.57554531097412,15.3283681869507,2.33999991416931,22.0,0.0,3.80622837370242,-65.387825012207,4.91881608963013,0.0,916.058227539062,4.09520864486694,743.60791015625,0.0833333358168602,8.83114051818848,10.9962759017944,1.8595041322314,18.46,-11.7280435562134,1.0,3.47019290924072,385.074554443359,0.0585163421928883,0.549465775489807,2.41545534133911,491.456451416016,0.0,1.60457706451416,15.9959192276001,25.8719291687012,1.0,1.09054040908813,0.0,0.169143885374069,8.0,0.0,50.7649993896484,14.7640695571899,155.309188842773
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,204.67822265625,351.605773925781,2.0,0.448160439729691,11.9989995956421,198.214096069336,37.9552536010742,15.2123603820801,8.158766746521,0.0,1.7088,0.0,14.6326036453247,1.0,1.77220225334167,1.0,2.76216554641724,-0.848299980163574,0.358369529247284,23.955530166626,0.0,2.30330276489258,3.57327485084534,3.0,0.563739597797394,2.0,32.172306060791,1.65096366405487,0.0,0.54593563079834,0.229153513908386,158.394058227539,0.0418989881873131,-0.0825120359659195,2.0,0.132277294993401,-0.0231492687016726,2.63327765464783,-153.391662597656,0.0242553763091564,0.0,4.59542989730835,-22.7428913116455,13.3237657546997,4.0,4.79465436935425,0.911388695240021,-0.0857987850904465,9.11863040924072,2.0,1.1253889799118,6.98641395568848,0.115307100117207,0.111803397536278,0.25,1.04635751247406,0.333333343267441,0.0263523142784834,5.09321546554565,0.0,3.88431334495544,4.296875,0.825481832027435,1.76038193702698,0.0,2.49307489395142,0.965489387512207,4.21506023406982,1.07954955101013,0.175470590591431,8.11148357391357,3.0,0.0,0.621914625167847,2.0,122.0,5.48310899734497,0.0,74.3129959106445,71.9660415649414,0.436260372400284,1.18974363803864,5.52318668365479,1.20899999141693,0.117851130664349,0.0869353488087654,0.0456435456871986,-0.422482430934906,0.253436774015427,268.049987792969,16.0,0.0735306888818741,69.3899993896484,-0.0626401230692863,0.244929805397987,0.0886112973093987,46.2284,0.0750136449933052,0.0,15.0433835983276,2.54143905639648,0.256976544857025,0.0,0.166666666666667,14.1034860610962,1254.04626464844,18.767578125,1.46423423290253,1.0,57.5084915161133,1.65096366405487,19.2107582092285,1.67999994754791,20.0,0.176776692271233,4.296875,-55.6922607421875,8.35203170776367,0.0,1661.89782714844,6.38686609268188,1510.95178222656,0.0833333358168602,5.85380077362061,13.519003868103,2.49307479224377,81.07,-8.25731372833252,0.0,5.5659065246582,330.899963378906,0.0107175651937723,0.482889980077744,3.55050802230835,1443.50720214844,0.0,2.33011746406555,16.0169315338135,22.2603435516357,0.0,1.62145793437958,0.0,0.313313722610474,11.0,0.0,14.4237003326416,11.2576560974121,46.2841758728027
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,233.68278503418,257.644927978516,0.0,0.51826536655426,11.8500003814697,163.837692260742,29.7020683288574,17.7670650482178,9.15949249267578,0.0,2.422,0.0,13.2149000167847,0.0,0.482122391462326,0.0,0.609116733074188,0.75110000371933,0.431352555751801,21.3357830047607,0.0,0.679712653160095,5.73497915267944,1.0,0.635904908180237,0.0,21.1173934936523,1.65096366405487,0.0,0.445840239524841,0.0153828430920839,133.797912597656,0.0483482964336872,-0.00503009604290128,0.0,0.177004963159561,-0.00247596204280853,1.29197371006012,-93.8072509765625,-0.000175877154106274,0.0,1.95425176620483,-11.9350023269653,6.11880207061768,1.0,2.71106457710266,0.942534685134888,-9.36767992243404e-06,3.60405921936035,1.0,0.262891709804535,2.60658812522888,0.186310589313507,0.0,0.0,1.24007034301758,0.0,0.0277777779847383,1.773521900177,0.0,1.20779895782471,3.1640625,0.0,0.829344630241394,0.0,1.60000002384186,0.0,9.10904121398926,0.363746374845505,0.123880438506603,8.02957725524902,7.0,0.0,0.17153961956501,0.0,108.0,5.72346687316895,2.0,85.8739166259766,60.2071876525879,0.364095062017441,5.24705410003662,6.52905368804932,1.67700004577637,0.0,0.00693851942196488,0.0,-0.255271226167679,0.151374712586403,331.010009765625,14.0,0.0518340393900871,26.0200004577637,-0.0324779041111469,0.282117545604706,0.057465311139822,48.3604,0.0737416818737984,0.0,11.3599882125854,2.29917192459106,0.284598529338837,0.0,0.0,12.1661853790283,748.883422851562,16.3323707580566,0.622008442878723,1.0,49.1681518554688,8.78097438812256,14.3323707580566,2.45000004768372,20.0,0.0,3.1640625,-34.472354888916,4.72284078598022,0.0,990.101684570312,3.80187177658081,836.441589355469,0.0833333358168602,10.6178750991821,8.33237075805664,1.6,26.02,-4.38588285446167,0.0,3.1080687046051,346.363311767578,0.000864120083861053,0.535494446754456,2.60960268974304,432.028717041016,0.0,1.43704426288605,14.0030794143677,24.7011375427246,0.0,0.811929047107697,0.0,0.286337852478027,11.0,0.0,52.7025985717773,9.17886257171631,99.884880065918
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,216.829940795898,220.130722045898,1.0,0.425474286079407,11.9967775344849,147.878204345703,29.4169387817383,13.7041807174683,8.1713809967041,0.0,1.7579,0.0,9.1649227142334,1.0,0.314661234617233,0.0,0.331264495849609,1.01489996910095,0.538754999637604,18.1003284454346,0.0,0.273924201726913,5.11977910995483,1.0,0.671774446964264,0.0,30.8426113128662,1.0,1.0,0.458150744438171,0.17878982424736,105.941993713379,0.0424577817320824,-0.0882934257388115,0.0,0.156108051538467,-0.00176034099422395,0.70710676908493,-72.2525253295898,0.000579445681069046,0.0,0.916666686534882,-15.71275806427,5.07945680618286,1.0,0.942809045314789,0.904444575309753,7.68957906984724e-05,3.13198447227478,1.0,0.179558381438255,2.23265886306763,0.2060726583004,0.0,0.0,1.19331073760986,0.0,0.0277777779847383,1.3380241394043,0.0,0.860139191150665,2.31952667236328,0.0,0.491639584302902,0.0,1.27999997138977,0.0,16.6166114807129,0.172737121582031,0.106728918850422,6.40979480743408,5.0,0.0,0.0783464834094048,1.0,79.0,4.4964599609375,1.0,69.9866180419922,47.7309341430664,0.328225523233414,0.235650613903999,4.42332458496094,1.00499999523163,0.0,0.362088769674301,0.0,-0.223850086331367,0.268728733062744,252.009994506836,9.0,0.087630569934845,12.5299997329712,-0.0486806817352772,0.294627815485001,0.0955554321408272,35.135,0.0826685503125191,0.0,9.77446937561035,1.55124616622925,0.276123702526093,0.0,0.1,10.6641836166382,464.388854980469,10.3320922851562,0.333333343267441,1.0,34.1951026916504,6.94562911987305,9.66418361663818,2.23000001907349,17.0,0.0,2.31952662721893,-23.3210868835449,3.73552012443542,0.0,490.266815185547,2.64982986450195,399.434936523438,0.0833333358168602,6.08555364608765,5.66418409347534,0.996539792387543,12.53,-5.07163715362549,1.0,2.07697582244873,291.929321289062,0.0564899146556854,0.561763823032379,1.44570577144623,189.687911987305,0.0,0.589255630970001,15.9974184036255,20.216344833374,1.0,0.333333343267441,0.0,0.242011830210686,6.0,0.0,39.464900970459,10.6616563796997,110.887954711914
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,125.876678466797,58.690502166748,0.0,0.655285060405731,11.9978256225586,35.9975852966309,21.965576171875,8.71432209014893,3.85553574562073,0.0,1.0994,0.0,0.785352289676666,0.0,0.0,0.0,0.0,0.543099999427795,0.752966582775116,2.6772038936615,2.0,0.0,2.7268283367157,0.0,0.613345980644226,3.0,52.8415870666504,0.0,0.0,0.175401628017426,0.0702685862779617,79.3527984619141,0.0424613542854786,-0.0280794370919466,0.0,0.329684108495712,-0.00705485558137298,0.0,-22.6929187774658,0.0,0.0,0.0,-13.2512540817261,1.66242146492004,0.0,0.0,0.742524385452271,0.0,0.626466155052185,0.0,0.0,0.154303357005119,0.718619823455811,0.0,0.0,2.17593336105347,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,39.7879486083984,0.0,0.116314359009266,1.89185154438019,0.0,0.0,0.0,0.0,6.0,1.27671766281128,0.0,25.8336048126221,7.38776588439941,0.386654019355774,9.45210075378418,1.78843581676483,1.08800005912781,0.0,2.70160560589261e-10,0.0,-0.110573381185532,0.0,19.0100002288818,0.0,0.0,0.0,-0.0645679831504822,0.0,0.257475614547729,11.305,0.0,0.0,4.50204420089722,0.615133881568909,0.256138145923615,0.0,0.0,2.58178520202637,25.1212348937988,1.58178508281708,0.0,0.0,16.2855339050293,0.0,0.0,1.57000005245209,6.0,0.0,2.0,-4.65725564956665,0.70710676908493,0.0,10.5563592910767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.71954798698425,0.0,0.0,152.387893676758,1.42802200620018e-10,0.802028357982635,0.0,0.0,1.0,0.0,19.0001316070557,6.07737922668457,0.0,0.0,0.0,0.325149148702621,2.0,0.0,10.1890001296997,4.48262119293213,46.5238800048828
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,457.029876708984,570.026916503906,2.0,0.376392602920532,11.8900003433228,427.612762451172,22.227668762207,12.8430690765381,10.7237062454224,0.0,4.2956,,37.5533294677734,0.0,2.54504346847534,7.0,3.04190325737,4.00790023803711,0.3845494389534,77.4824981689453,0.0,4.01235008239746,6.2446436882019,4.0,0.750162363052368,3.0,9.5335636138916,3.53277564048767,0.0,0.701877534389496,0.0542099289596081,152.211380004883,0.021080432459712,-0.022729180753231,0.0,0.232796147465706,0.00218277052044868,4.23766851425171,-142.414169311523,-0.00586500903591514,1.0,6.63111352920532,-9.38459873199463,11.6019144058228,1.0,9.6698064804077,0.984351754188538,0.00385320861823857,5.8783073425293,1.0,2.86690592765808,6.70864915847778,0.381464064121246,0.5,0.0,1.34156441688538,0.0,0.465287566184998,2.8702826499939,5.04674816131592,1.92223536968231,4.34911251068115,3.97268962860107,1.46375644207001,0.0,3.25,9.26410293579102,2.55170679092407,0.662971496582031,0.0809597671031952,11.8739557266235,2.0,5.76183605194092,0.305070132017136,2.0,154.0,7.19860076904297,3.0,278.441436767578,260.519317626953,0.249837622046471,0.674640536308289,7.82452774047852,4.46000003814697,0.0,1.0857105255127,0.0,-0.233756601810455,0.0555555559694767,1360.01000976562,25.0,0.020833333954215,20.2299995422363,-0.0154037484899163,0.16666667163372,0.0156482569873333,70.2438,0.050983615219593,0.0,16.7744693756104,3.58964443206787,0.204688459634781,0.0,0.125,16.3320922851562,1343.06982421875,26.6641845703125,3.44887828826904,0.0,92.7334518432617,0.5,26.3283672332764,3.0,40.0,0.577350258827209,4.3491124260355,-86.7645874023438,8.38072967529297,0.0,1959.61437988281,4.80670404434204,1870.52038574219,0.843189537525177,5.11154460906982,27.3246440887451,3.25,20.23,-5.71748447418213,0.0,3.95738744735718,599.707702636719,0.0914362967014313,0.583707749843597,3.03390645980835,1646.66882324219,0.0,1.39334714412689,15.9949188232422,43.2050323486328,0.0,0.768928706645966,0.0,0.302312433719635,7.0,0.0,72.6567001342773,26.236967086792,304.818481445312
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,347.011291503906,826.341857910156,0.0,0.507134675979614,11.8500003814697,477.297149658203,53.567512512207,22.8588771820068,12.4715404510498,0.0,5.2626,0.0,54.2942695617676,0.0,2.29503870010376,0.0,3.74004077911377,2.29620003700256,0.212748482823372,80.3403854370117,0.0,5.36875486373901,5.91391229629517,2.0,0.577602505683899,0.0,69.8871307373047,25.6713905334473,0.0,0.79446417093277,0.261925518512726,253.767395019531,0.0380487479269505,-0.0587289072573185,2.0,0.126797273755074,-0.0845136046409607,5.4715256690979,-349.044708251953,0.00877221021801233,0.0,10.4888219833374,-30.7086334228516,13.8994007110596,2.0,17.8303298950195,0.883672416210175,0.0161082707345486,8.87833309173584,2.0,0.864859580993652,7.15392780303955,0.0840037241578102,0.0,0.0,1.11454236507416,0.0,0.252060204744339,5.9295802116394,0.0,4.77788686752319,6.25,0.0,3.78488421440125,4.0,2.29362869262695,0.0,7.14336681365967,2.50413107872009,0.175849720835686,18.0419502258301,4.0,0.0,1.79771137237549,0.0,500.0,14.2787590026855,8.0,208.476989746094,286.749938964844,0.422397464513779,2.71954536437988,13.7331256866455,2.8840000629425,0.0,0.155375063419342,0.0,-0.580987155437469,0.351851850748062,1375.02001953125,58.0,0.141901090741158,34.1399993896484,-0.0511147193610668,0.775404095649719,0.116327583789825,101.685,0.263590276241302,0.0,27.5489387512207,3.60781645774841,0.343564927577972,0.0,0.0,31.6641845703125,3216.98950195312,49.328369140625,1.69578456878662,2.0,152.458038330078,15.2157716751099,60.6567344665527,3.88000011444092,40.0,0.0,6.25,-209.698623657227,11.9073858261108,0.0,5078.75244140625,11.6396503448486,5863.98095703125,0.754972636699677,39.3146438598633,59.3209190368652,2.29362880886427,34.14,-18.4490928649902,0.0,10.9224720001221,530.891540527344,0.00861187744885683,0.523403942584991,10.1002359390259,5287.232421875,0.0,7.91218423843384,15.9959268569946,53.1791038513184,0.0,6.62304544448853,0.0,0.199968203902245,24.0,0.0,111.360397338867,17.2208976745605,93.243896484375
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,338.492065429688,310.682281494141,5.0,0.365081876516342,11.9962921142578,254.675155639648,27.7001438140869,14.3391351699829,8.34881782531738,0.0,2.1951,0.0,16.9622344970703,0.0,0.439748793840408,2.0,0.402236461639404,-1.26059997081757,0.525565028190613,32.9282989501953,0.0,0.249767690896988,4.37945222854614,0.0,0.81972861289978,9.0,52.9524688720703,0.0,5.0,0.616748571395874,0.0831926763057709,74.4398193359375,0.0347251817584038,-0.0340108722448349,0.0,0.278763711452484,-0.00637883879244328,0.55258584022522,-56.007137298584,-0.00116552773397416,1.0,0.594861328601837,-13.361008644104,6.56009769439697,1.0,0.306186228990555,0.871764659881592,-4.08006890211254e-05,3.95518612861633,1.0,0.20412415266037,2.59907650947571,0.35377237200737,0.0,0.0,1.23831725120544,0.0,0.0,1.8014749288559,0.16666667163372,0.917309939861298,6.125,3.60465431213379,0.497562438249588,0.0,4.5,0.70710676908493,13.7850637435913,0.208887293934822,0.0723837167024612,8.54881191253662,0.0,0.0,0.0,5.0,74.0,5.87760972976685,0.0,139.774169921875,105.163497924805,0.180271416902542,7.44952392578125,5.92108631134033,2.85500001907349,0.0,0.613188445568085,0.0,-0.135632872581482,0.0,604.010009765625,8.0,0.0,20.2299995422363,-0.0323564484715462,0.0,0.128235355019569,40.3918,0.0,0.0,9.77446937561035,2.05801367759705,0.26565146446228,0.0,0.625,8.33209228515625,381.131378173828,8.33209228515625,0.20412415266037,1.0,30.7385749816895,4.61053943634033,8.66418361663818,2.23000001907349,27.0,0.0,6.125,-23.1271324157715,2.8247504234314,0.0,380.83154296875,2.12062644958496,334.722686767578,0.0,3.49413561820984,6.66418409347534,4.5,20.23,-5.51718664169312,4.0,1.18972265720367,359.979431152344,0.07172791659832,0.519462943077087,0.577350258827209,226.124649047852,0.0,0.288675129413605,15.9979429244995,26.8842735290527,0.0,0.0,0.0,0.240736812353134,0.0,0.0,35.0635986328125,19.6777267456055,264.052276611328
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,407.131134033203,973.609985351562,2.0,0.331400513648987,11.8500003814697,714.203308105469,46.6332473754883,23.0949592590332,11.6757907867432,0.0,1.5216,0.0,46.6177024841309,0.0,1.41859936714172,2.0,2.19773721694946,0.445600003004074,0.197721540927887,110.451782226562,1.0,2.86741495132446,5.32110548019409,1.0,0.733562052249908,2.0,82.1772537231445,7.18623638153076,2.0,1.28683960437775,0.372330754995346,147.874572753906,0.0416121110320091,-0.134614482522011,0.0,0.12494046241045,-0.237602576613426,3.07113313674927,-259.406616210938,0.313766151666641,1.0,5.35698843002319,-23.5382862091064,11.8218698501587,4.0,8.27023887634277,0.851934373378754,-0.166544139385223,7.08599138259888,5.0,0.637149393558502,5.25204038619995,0.519662976264954,0.0,0.0,1.26783812046051,0.0,0.12681370973587,3.92032742500305,0.200000002980232,2.98904967308044,6.40582704544067,2.53990054130554,2.18924808502197,2.0,2.97890758514404,3.48638963699341,6.66696786880493,1.25271391868591,0.157709419727325,12.8058156967163,5.0,0.0,0.684713006019592,2.0,276.0,7.49343681335449,1.0,225.960098266602,396.386932373047,0.266437917947769,2.62850594520569,12.8178339004517,0.644999980926514,0.078567422926426,2.16059422492981,0.0430331490933895,-0.46739450097084,0.337101519107819,1384.05004882812,35.0,0.146298781037331,62.7700004577637,-0.0424108915030956,0.464726060628891,0.148065611720085,73.6922,0.186105743050575,0.908560276031494,22.2144203186035,3.15178489685059,0.188869163393974,1.44224953651428,0.0909090909090909,23.8553771972656,1768.42504882812,34.2121505737305,1.24098742008209,5.0,82.0712280273438,6.98670530319214,38.8211784362793,2.55999994277954,40.0,0.0,6.40582726326743,-143.972152709961,8.60268783569336,1.0,2545.02294921875,7.38558292388916,2806.00244140625,0.310543835163116,12.2722549438477,36.3504867553711,2.97890751757707,62.77,-13.0638828277588,3.0,6.39795684814453,472.828460693359,0.168719753623009,0.41677463054657,5.51894855499268,2423.27490234375,0.0,3.77314305305481,15.9949207305908,44.937858581543,2.0,2.60329508781433,1.0,0.246121361851692,8.0,2.0,81.4896011352539,25.8241405487061,259.256561279297
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,153.554275512695,302.530334472656,1.0,0.459877908229828,11.9969720840454,162.549819946289,60.5820922851562,25.3323402404785,5.55325508117676,0.0,-1.0575,0.0,2.60922360420227,0.0,0.0322748608887196,0.0,0.0,-0.670000016689301,0.316656291484833,6.35771560668945,0.0,0.0,4.0774974822998,0.0,0.537300944328308,5.0,137.93962097168,0.0,0.0,0.568777203559875,0.128116071224213,132.233932495117,0.0886402577161789,-0.0889514610171318,0.0,0.208636328577995,0.0218615531921387,0.40824830532074,-139.980499267578,0.00303186709061265,1.0,0.0,-35.2497482299805,2.52456378936768,4.0,0.0,0.517336189746857,0.0,1.01228189468384,4.0,0.0559016987681389,0.492944359779358,0.243999302387238,0.0,0.0,1.29658722877502,0.0,0.0,0.136718511581421,0.0,0.0,2.25,0.0,0.0,1.0,4.0,0.0,9.07211971282959,0.0,0.241836562752724,3.43291735649109,0.0,0.0,0.0,1.0,19.0,2.40089058876038,0.0,43.8840026855469,46.4548225402832,0.462699055671692,1.52879011631012,7.23968410491943,-0.663999974727631,0.0,0.148822367191315,0.0,-0.48980501294136,0.0,61.0400009155273,2.0,0.0,82.129997253418,-0.123342208564281,0.0,0.482663810253143,17.6786,0.0,0.0,6.85443305969238,0.883204340934753,0.274529963731766,0.0,0.25,5.02445030212402,98.657096862793,5.63310527801514,0.40824830532074,4.0,37.790901184082,0.0,2.91345405578613,1.12999999523163,10.0,0.0,2.25,-40.0047760009766,1.80209517478943,1.0,85.888069152832,0.81649661064148,36.246208190918,0.0,0.0,0.0,4.0,82.13,-10.0739631652832,0.0,0.0,147.848587036133,0.0433515720069408,0.592710018157959,0.0,0.0,0.0,0.0,15.9979429244995,9.19596481323242,0.0,0.0,0.0,0.25727516412735,5.0,0.0,16.2616004943848,4.14603519439697,21.3203372955322
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,412.156494140625,877.06591796875,6.0,0.394368231296539,11.996711730957,637.533020019531,65.9250793457031,27.962100982666,8.2209587097168,0.0,1.2418,0.0,44.7316780090332,4.0,0.33905890583992,0.0,0.359042286872864,-0.160999998450279,0.239195823669434,79.5346221923828,0.0,0.391287118196487,4.70726680755615,2.0,0.726892948150635,2.0,99.5051498413086,1.53261888027191,4.0,1.12437450885773,0.666455984115601,154.854782104492,0.0493148937821388,-0.286281794309616,0.0,0.0680282711982727,-0.177387833595276,1.10172760486603,-239.53288269043,0.11322183907032,0.0,1.40824830532074,-37.9629783630371,8.92552185058594,4.0,1.83155286312103,0.824509382247925,0.119487747550011,5.48871374130249,4.0,0.371785014867783,4.00755071640015,0.330359280109406,0.0,0.0,1.29277086257935,0.0,0.0,2.14869022369385,0.0,1.22457730770111,5.10416650772095,0.0,0.797466158866882,0.0,3.76923084259033,0.0,9.00549793243408,0.427195847034454,0.107248842716217,16.2505378723145,4.0,0.0,0.23789669573307,6.0,280.0,12.8925876617432,0.0,233.697387695312,361.488403320312,0.273107051849365,1.26866257190704,15.8548269271851,0.569999992847443,0.0,0.504258215427399,0.0,-0.42244815826416,0.25,784.039978027344,17.0,0.0758903026580811,43.5200004577637,-0.0669527724385262,0.353553384542465,0.175490602850914,56.912,0.0782360136508942,0.0,19.0978755950928,2.85369277000427,0.345022767782211,0.0,0.333333333333333,20.6567363739014,814.649597167969,20.6567363739014,0.81649661064148,2.0,87.8044052124023,7.43807697296143,20.5414905548096,2.33999991416931,30.0,0.0,5.10416666666667,-135.817840576172,6.94010877609253,0.0,889.694152832031,4.67423439025879,830.741027832031,0.0,10.8086843490601,17.1028366088867,2.83111111111111,43.52,-21.5254364013672,2.0,3.44684481620789,467.506134033203,0.0310302451252937,0.568043351173401,2.67354035377502,705.812133789062,0.0,1.79911375045776,15.9989681243896,33.6631011962891,2.0,1.19570577144623,0.0,0.175606042146683,8.0,0.0,61.7322006225586,22.9688987731934,257.301727294922
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,208.584609985352,222.708511352539,2.0,0.455367386341095,11.9888429641724,163.377075195312,34.2069625854492,15.4453649520874,6.63375473022461,0.0,-0.6616,0.0,4.81167078018188,0.0,0.148442402482033,1.0,0.0430331490933895,-0.94650000333786,0.361595064401627,10.4833278656006,0.0,0.0,3.48014998435974,0.0,0.733591496944427,6.0,76.3382949829102,0.0,1.0,0.574596703052521,0.191675037145615,75.7488555908203,0.0543213076889515,-0.126619562506676,1.0,0.258777588605881,0.0494062379002571,0.577350258827209,-59.3314476013184,-0.0129287652671337,0.0,0.288675129413605,-18.7615985870361,3.7172691822052,3.0,0.0,0.731518447399139,-0.00569543149322271,1.77543461322784,3.0,0.105409257113934,0.935856580734253,0.453688412904739,0.0,1.0,1.45140528678894,0.0,0.0,0.500542044639587,0.0,0.0745356008410454,3.20000004768372,1.15470051765442,0.0,0.0,3.0,0.0,16.0851898193359,0.0,0.280887871980667,4.02561807632446,0.0,0.0,0.0,2.0,29.0,2.12795805931091,0.0,59.3075828552246,46.4535675048828,0.266408503055573,3.54825806617737,4.39163398742676,-1.20700001716614,0.0,0.592812418937683,0.0,-0.208668529987335,0.0,139.029998779297,4.0,0.0,46.3300018310547,-0.0659844949841499,0.0,0.268481582403183,22.6314,0.0,0.0,7.49444532394409,1.30484759807587,0.146453067660332,0.0,0.4,6.02445030212402,158.43928527832,6.05202198028564,0.288675129413605,3.0,21.5379333496094,0.5,5.0517430305481,1.46000003814697,14.0,0.0,3.2,-16.8699150085449,1.92166829109192,0.0,145.985885620117,1.39384686946869,90.6749114990234,0.0,0.0,1.33209192752838,3.0,46.33,-5.33455038070679,0.0,0.288675129413605,207.995162963867,0.147259965538979,0.542349457740784,0.0,17.6913776397705,0.0,0.0,16.0059242248535,13.6163444519043,0.0,0.0,1.0,0.324135959148407,4.0,0.0,24.0685005187988,9.70365619659424,132.835754394531
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,324.90283203125,803.919372558594,3.0,0.42638236284256,11.9989995956421,469.572204589844,63.6361122131348,25.3770904541016,12.8143854141235,0.0,3.4424,0.0,40.1864356994629,0.0,2.22471976280212,1.0,2.94812321662903,0.0452000014483929,0.155511260032654,81.0028610229492,0.0,3.5958423614502,6.77820587158203,2.0,0.584103584289551,5.0,178.45751953125,3.96540641784668,1.0,0.844187200069427,0.327840328216553,231.338958740234,0.0456224083900452,-0.119722232222557,4.0,0.165305271744728,-0.0148145323619246,4.78191518783569,-334.347198486328,-0.00402208371087909,0.0,7.21552610397339,-38.2590217590332,11.1157712936401,5.0,9.8835391998291,0.67917275428772,0.0249638855457306,7.34200096130371,5.0,1.17948949337006,6.17821025848389,0.331568419933319,0.092813789844513,0.0,1.30351996421814,0.0,0.266069859266281,4.41410636901855,0.0,2.95358514785767,5.41311120986938,1.64560854434967,2.08060169219971,0.0,3.02958583831787,0.918299555778503,0.989319920539856,1.38348722457886,0.322378873825073,12.3803300857544,6.0,0.0,0.927955090999603,3.0,240.0,7.56513547897339,2.0,180.724533081055,261.195678710938,0.415896415710449,2.91374182701111,14.115797996521,-0.216000005602837,0.0,0.980120241641998,0.0,-0.601082444190979,0.138888895511627,747.070007324219,33.0,0.0486111119389534,111.059997558594,-0.068781279027462,0.230348020792007,0.32082724571228,73.1364,0.0879636183381081,0.0,34.7133712768555,3.83507490158081,0.20829564332962,0.0,0.15,37.3484191894531,2105.9287109375,44.1635322570801,2.9243700504303,5.0,128.680404663086,7.25204372406006,46.6720008850098,2.00999999046326,32.0,0.492799282073975,5.41311134235172,-185.977874755859,9.11066246032715,0.0,3148.51123046875,6.72455835342407,3249.5712890625,0.789851784706116,12.1917543411255,46.502368927002,3.02958579881657,111.06,-21.2812671661377,0.0,5.2823429107666,377.784271240234,0.0791675299406052,0.545569241046906,4.24597978591919,2841.99560546875,0.0,2.91572117805481,31.9751644134521,39.8963088989258,0.0,2.3995349407196,0.0,0.309771597385406,17.0,0.0,77.581901550293,26.5036907196045,93.5638580322266
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,190.999084472656,583.8876953125,3.0,0.495727837085724,11.9985179901123,200.224212646484,50.9533081054688,12.4180469512939,13.3603820800781,0.0,6.4955,5.0,30.7453536987305,0.0,2.37673115730286,0.0,3.64608716964722,4.80690002441406,0.124397866427898,67.5337219238281,0.0,4.33341360092163,6.19721698760986,4.0,0.342915624380112,5.0,0.0,3.34162521362305,0.0,0.359478235244751,0.181655734777451,365.986572265625,0.0222950931638479,-0.0869998782873154,0.0,0.265073329210281,-0.0154476864263415,3.20785856246948,-383.663513183594,0.012772997841239,0.0,5.42788887023926,-38.5352592468262,13.3656196594238,0.0,7.53105354309082,1.0,0.0449863858520985,7.34349346160889,0.0,2.48497605323792,7.31953859329224,0.441147029399872,0.420848786830902,0.0,1.4256089925766,0.0,0.326477825641632,3.8926100730896,0.0,2.88878059387207,6.18549346923828,0.0,1.95020616054535,0.0,3.98615908622742,0.0,9.0042028427124,1.02205514907837,0.306619226932526,10.7763786315918,8.0,0.0,0.878574252128601,3.0,290.0,6.83490562438965,2.0,106.383750915527,111.522018432617,0.657084405422211,0.0,6.91667413711548,4.05600023269653,0.0,1.69137108325958,0.0,-0.688821136951447,0.16666667163372,499.049987792969,28.0,0.0555555559694767,0.0,-0.0691853687167168,0.262891709804535,0.0,85.037,0.095069095492363,0.0,57.5637664794922,2.25010180473328,0.225686639547348,0.0,0.15,29.7586860656738,1946.03723144531,65.800422668457,2.37293410301208,0.0,203.849273681641,8.69190216064453,47.5173721313477,2.45000004768372,28.0,0.288675129413605,6.18549346016647,-213.695068359375,8.93171310424805,0.0,2693.67822265625,6.13676261901855,2666.55395507812,0.38490018248558,15.6241292953491,55.3243217468262,3.98615916955017,0.0,-21.463586807251,0.0,5.08907318115234,556.985656738281,0.156951710581779,0.488734126091003,4.08747339248657,2458.00244140625,5.0,2.3177433013916,34.9729804992676,41.5411376953125,0.0,1.95164883136749,0.0,0.208799436688423,6.0,0.0,93.4157028198242,11.9388628005981,-174.987503051758
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,77.1005401611328,67.7040252685547,0.0,0.570654392242432,11.998706817627,21.3136806488037,22.674934387207,5.49660682678223,7.83088684082031,0.0,1.9352,2.0,1.40313923358917,0.0,0.0,0.0,0.0,1.68799996376038,0.398324877023697,3.83116269111633,2.0,0.0,5.76896047592163,0.0,0.314806699752808,4.0,0.0,0.0,0.0,0.0870251879096031,0.0571735762059689,167.813369750977,0.0224430151283741,-0.0317894145846367,0.0,0.589040040969849,0.00320262531749904,0.0,-46.3903427124023,0.0,0.0,0.0,-17.1783275604248,3.47489356994629,0.0,0.0,1.0,0.0,1.48744678497314,0.0,0.454568654298782,1.44464087486267,0.529672503471375,0.0,0.0,1.89989244937897,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,1.0,,1.0,28.6581439971924,0.0,0.201657861471176,2.42802357673645,0.0,0.0,0.0,0.0,9.0,1.47987878322601,0.0,18.8829956054688,5.22001695632935,0.685193300247192,6.20571279525757,1.34619545936584,1.93299996852875,0.0,1.6871992691847e-10,0.0,-0.189414888620377,0.0,13.0200004577637,0.0,0.0,0.0,-0.0701402723789215,0.0,0.0,20.846,0.0,0.0,19.4255065917969,0.948144733905792,0.207124516367912,0.0,0.0,6.90347480773926,136.303680419922,14.6162281036377,0.577350258827209,0.0,41.0998306274414,0.0,0.0,1.46000003814697,6.0,0.0,1.33333333333333,-11.3616409301758,1.73205077648163,0.0,101.137573242188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-4.2072114944458,0.0,0.0,244.913909912109,6.94885884944263e-11,0.799565613269806,0.0,0.0,2.0,0.0,34.9701538085938,9.21358585357666,0.0,0.0,0.0,0.390500634908676,2.0,0.0,20.460599899292,3.0264139175415,-90.7128295898438
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,224.501251220703,227.607757568359,0.0,0.519960165023804,11.9935121536255,138.17138671875,30.917797088623,13.953932762146,8.62907695770264,0.0,2.2306,1.0,9.06596279144287,0.0,0.626712560653687,1.0,0.5552698969841,1.02180004119873,0.490968286991119,15.9430208206177,0.0,0.69042432308197,5.96118974685669,3.0,0.607059240341187,0.0,18.6728420257568,1.65096366405487,0.0,0.373620241880417,0.0420913361012936,145.316467285156,0.0377319194376469,-0.0126595860347152,0.0,0.201653018593788,-0.000765896809753031,1.47827804088593,-89.4363708496094,-0.0187067035585642,0.0,1.55802857875824,-16.9638633728027,5.94329452514648,1.0,2.07593297958374,0.949508011341095,0.0152538828551769,3.09365582466125,1.0,0.416653126478195,2.43734574317932,0.136520951986313,0.0,0.0,1.1519718170166,0.0,0.0481125228106976,1.47638130187988,0.0,0.791878700256348,2.72222232818604,1.14471423625946,0.556764721870422,0.0,1.70414197444916,1.5,9.16777324676514,0.157722011208534,0.074270598590374,6.02518463134766,3.0,0.0,0.0138888889923692,0.0,67.0,3.51471090316772,1.0,83.024543762207,51.0982246398926,0.392940789461136,3.09591841697693,5.16041135787964,1.08200001716614,0.0,0.100574187934399,0.0,-0.241839051246643,0.0680413842201233,217.020004272461,10.0,0.0240562614053488,26.0200004577637,-0.045870877802372,0.20412415266037,0.0504920147359371,40.6014,0.0652223899960518,0.0,17.0727424621582,2.40989947319031,0.187502473592758,0.0,0.0,11.1179227828979,550.556274414062,16.2358455657959,0.760079681873322,1.0,53.7406005859375,1.65096366405487,14.4020309448242,2.00999999046326,17.0,0.0,2.72222222222222,-33.0751533508301,3.87279200553894,0.0,689.138488769531,2.86036610603333,527.331237792969,0.16666667163372,5.85380077362061,8.56019496917725,1.70414201183432,26.02,-6.27353715896606,0.0,1.81676292419434,351.144866943359,0.0166922993957996,0.495490700006485,1.33160018920898,186.023178100586,1.0,0.504473328590393,34.9688529968262,20.9343433380127,0.0,0.0680413842201233,0.0,0.399971067905426,7.0,0.0,43.5037994384766,8.50565624237061,79.1847915649414
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,411.680694580078,825.286743164062,4.0,0.300976932048798,11.8500003814697,557.406188964844,62.3893585205078,27.2099227905273,11.5337781906128,0.0,4.8286,0.0,43.8886451721191,0.0,1.16005635261536,2.0,1.74711382389069,1.97979998588562,0.266177982091904,97.3801345825195,0.0,2.00142669677734,4.86094284057617,4.0,0.675409138202667,6.0,134.363693237305,5.00828838348389,2.0,0.91448849439621,0.112795472145081,197.84716796875,0.0446409806609154,-0.0354328788816929,0.0,0.160849094390869,-0.0208534728735685,2.7227041721344,-267.880523681641,-0.00503200432285666,2.0,4.2030177116394,-35.1794357299805,11.9274425506592,2.0,5.70888519287109,0.779561042785645,-0.00484115490689874,6.96126842498779,2.0,0.492514550685883,4.75796175003052,0.494098037481308,0.0,0.0,1.20082581043243,0.0,0.090175561606884,3.50291633605957,0.200000002980232,2.50871586799622,7.85204076766968,4.84388399124146,1.6406888961792,2.0,4.25,3.15561699867249,13.334005355835,0.743891835212708,0.108995750546455,13.9533271789551,8.0,0.0,0.425686538219452,4.0,340.0,9.93707656860352,4.0,250.930847167969,339.754608154297,0.324590861797333,3.4053041934967,16.585205078125,4.05200004577637,0.0,1.7763592004776,0.0,-0.439488589763641,0.16666667163372,1301.02001953125,30.0,0.0555555559694767,40.4599990844727,-0.0577158778905869,0.262891709804535,0.220438987016678,83.6096,0.0526229776442051,0.0,21.5489387512207,2.23989176750183,0.28412401676178,0.0,0.19047619047619,21.6641845703125,1598.05151367188,29.3283672332764,1.18284916877747,0.0,120.593360900879,12.1977014541626,31.3283672332764,3.22000002861023,40.0,0.0,7.85204081632653,-163.280654907227,8.18410968780518,0.0,2143.703125,6.82477712631226,2271.841796875,0.191638320684433,21.1690063476562,28.6641845703125,4.25,40.46,-21.4428462982178,2.0,5.39936637878418,475.164154052734,0.127307206392288,0.405750811100006,4.36243915557861,2004.98266601562,0.0,2.51379179954529,15.9959239959717,46.6198616027832,0.0,1.64876699447632,0.0,0.160527423024178,16.0,0.0,91.2618026733398,21.8641395568848,213.833511352539
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,277.886749267578,344.069122314453,3.0,0.372882485389709,11.8500003814697,248.385726928711,35.4186477661133,22.1474437713623,8.53838157653809,0.0,0.6924,0.0,14.2324361801147,0.0,0.219416096806526,0.0,0.255742847919464,0.459100008010864,0.303148508071899,28.8195896148682,0.0,0.218446180224419,4.67864465713501,1.0,0.72190648317337,4.0,33.4579620361328,0.0,2.0,0.645267367362976,0.0290365051478148,107.047805786133,0.0575356036424637,-0.00605560187250376,0.0,0.15732116997242,-0.010377530939877,0.433012694120407,-95.6833877563477,0.000362507096724585,0.0,0.61237245798111,-13.271203994751,5.87831497192383,2.0,0.679412364959717,0.913081407546997,0.0012943281326443,3.40646553039551,2.0,0.117851130664349,2.18972277641296,0.376445680856705,0.0,0.0,1.27516853809357,0.0,0.0,1.40083742141724,0.0,0.86118358373642,4.76033067703247,0.0,0.533909201622009,0.0,3.11111116409302,0.0,6.30349349975586,0.197141528129578,0.089864432811737,8.96901226043701,5.0,0.0,0.087630569934845,3.0,107.0,7.06777048110962,1.0,106.968223571777,95.6122512817383,0.27809351682663,3.18444395065308,8.52531623840332,0.882000029087067,0.0,0.620796322822571,0.0,-0.248570531606674,0.102062076330185,394.019989013672,9.0,0.0320750139653683,38.0499992370605,-0.0344765186309814,0.0721687823534012,0.0869185701012611,42.3361,0.0226804614067078,0.0,10.7199764251709,1.28044545650482,0.341015785932541,0.0,0.3,10.5261735916138,509.635894775391,11.3323707580566,0.20412415266037,2.0,41.2064018249512,9.56307411193848,9.33237075805664,2.11999988555908,22.0,0.0,4.7603305785124,-36.831844329834,3.64626431465149,1.0,571.114074707031,2.69067072868347,456.548217773438,0.0,4.44554471969604,6.4985556602478,3.11111111111111,38.05,-5.10854530334473,1.0,1.96861410140991,351.476593017578,0.0692156851291656,0.52584034204483,1.51341998577118,276.974090576172,0.0,0.637136876583099,14.0040817260742,24.28151512146,0.0,0.348461717367172,0.0,0.142763271927834,6.0,0.0,47.4837989807129,11.7984838485718,170.838958740234
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,319.876312255859,546.979858398438,0.0,0.507852375507355,11.8500003814697,368.916076660156,46.6902656555176,22.5197105407715,10.1422071456909,0.0,1.5341,0.0,21.7344017028809,0.0,1.03717517852783,1.0,1.38907468318939,-0.172900006175041,0.241165667772293,34.5115127563477,1.0,1.59772276878357,5.75915718078613,2.0,0.674460113048553,0.0,82.4079055786133,5.29611921310425,0.0,0.777860581874847,0.212104231119156,154.393859863281,0.0474828742444515,-0.165794491767883,0.0,0.164234414696693,0.0952870771288872,2.9106605052948,-178.063766479492,-0.0541943870484829,0.0,4.71656513214111,-24.1705532073975,8.28117847442627,2.0,6.74198770523071,0.826242685317993,0.0285146664828062,4.74225807189941,3.0,0.431473314762115,3.56240057945251,0.0795911103487015,0.0,0.5,1.12224066257477,0.0,0.113039240241051,2.7032482624054,0.0,1.87449431419373,3.78559994697571,1.04397451877594,1.25759768486023,1.0,1.55555558204651,1.67081260681152,8.87864398956299,0.696886301040649,0.158499091863632,10.4990205764771,5.0,0.0,0.403339833021164,0.0,182.0,7.72295665740967,1.0,151.707794189453,174.965896606445,0.325539886951447,3.11002039909363,10.6804275512695,1.74300003051758,0.078567422926426,0.110668979585171,0.0279508493840694,-0.375447958707809,0.39694020152092,519.039978027344,25.0,0.114389039576054,52.0099983215332,-0.050963681191206,0.666987478733063,0.173757299780846,58.4254,0.155846387147903,0.25,16.4399528503418,2.66539549827576,0.301691204309464,0.63245552778244,0.0,18.3294811248779,1246.34375,27.2432613372803,1.00306725502014,4.0,73.2244033813477,4.20685720443726,26.9942226409912,2.23000001907349,25.0,0.0,3.7856,-84.4503326416016,6.68555355072021,1.0,1836.91455078125,6.15541410446167,1711.94055175781,0.393802672624588,9.65257549285889,19.5232849121094,1.55555555555556,57.46,-11.4633722305298,0.0,5.16485643386841,391.862274169922,0.0105408858507872,0.534797132015228,4.26659250259399,1171.33422851562,0.0,2.91870903968811,14.0060968399048,30.4279308319092,2.0,2.08540463447571,1.0,0.253870844841003,14.0,0.0,62.4096984863281,14.8920698165894,165.482437133789
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,,0.0,,15.9933319091797,,,,6.1619930267334,0.0,0.428,0.0,,0.0,0.0,0.0,0.0,-0.657800018787384,,,0.0,0.0,5.05649995803833,0.0,,5.0,,0.0,0.0,,0.269426554441452,,,-0.207490846514702,2.0,,0.0727775692939758,0.0,,0.0,2.0,0.0,,2.5780336856842,4.0,0.0,,0.0,1.48355901241302,4.0,0.270859599113464,0.951187908649445,,0.0289036650210619,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.41275629401207,,0.0,0.0,0.0,0.0,12.0,,0.0,,,,,,-1.76400005817413,0.0,,0.0,,0.0,16.0499992370605,0.0,0.0,82.9800033569336,,0.0,,14.2216,0.0,0.0,14.2256288528442,,,0.0,0.0,14.2255973815918,129.13410949707,10.6468143463135,2.0,4.0,,0.0,0.0,0.910000026226044,7.0,0.5,1.0,,3.0,0.0,165.526519775391,0.0,0.0,0.0,0.0,0.0,0.0,82.98,,0.0,0.0,,,,0.0,0.0,0.0,0.0,31.972827911377,7.44158601760864,0.0,0.0,0.0,,5.0,0.0,13.1971998214722,8.66241359710693,
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,374.823150634766,366.000152587891,5.0,0.468282163143158,11.9886617660522,306.055450439453,37.6786270141602,20.7336196899414,7.23639535903931,0.0,1.2506,0.0,16.9869995117188,0.0,0.113807119429111,2.0,0.0743570029735565,-1.12549996376038,0.346268653869629,34.0130958557129,1.0,0.0525783412158489,3.59479236602783,0.0,0.836216747760773,10.0,100.460952758789,0.0,3.0,0.682798445224762,0.242558270692825,73.413703918457,0.0462559461593628,-0.122599929571152,1.0,0.255643248558044,-0.0325556173920631,0.492799282073975,-59.9447021484375,0.0491257235407829,0.0,0.348461717367172,-16.9450054168701,6.57869625091553,3.0,0.246399641036987,0.775875329971313,-0.00329730147495866,3.51466870307922,3.0,0.115470051765442,2.11935091018677,0.389695882797241,0.0,0.0,1.45839309692383,0.0,0.0,1.10311305522919,0.142857149243355,0.509152948856354,7.11111116409302,3.10267162322998,0.242425292730331,0.0,7.0,0.0,15.640082359314,0.118828162550926,0.286287516355515,11.6392269134521,0.0,0.0,0.0740175619721413,5.0,109.0,9.99333477020264,0.0,168.009552001953,137.185333251953,0.16378328204155,10.4836845397949,9.29357242584229,1.94200003147125,0.0,0.451201587915421,0.0,-0.133734434843063,0.0,439.029998779297,8.0,0.0,32.6699981689453,-0.0378036871552467,0.0,0.224124699831009,41.844,0.0,0.0,11.4944448471069,1.1946907043457,0.393943190574646,1.0,0.555555555555556,10.1906356811523,367.139739990234,10.218207359314,0.288675129413605,3.0,32.9067268371582,4.32963848114014,9.21792888641357,1.89999997615814,24.0,0.0,7.11111111111111,-26.8694248199463,3.3627552986145,0.0,355.513732910156,2.24740028381348,298.146514892578,0.0,0.0,6.66446256637573,7.0,32.67,-7.59537649154663,3.0,1.12370014190674,347.775909423828,0.0387655980885029,0.600415050983429,0.669575989246368,230.623107910156,0.0,0.378354996442795,16.0059261322021,24.6571025848389,0.0,0.246399641036987,1.0,0.102643482387066,5.0,1.0,38.3126983642578,18.24289894104,301.409454345703
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,638.033996582031,2795.79467773438,15.0,0.350046962499619,11.9932918548584,2146.70922851562,90.1617202758789,45.3562622070312,10.5796794891357,0.0,2.536,0.0,129.614715576172,0.0,1.31039571762085,5.0,1.58059680461884,-0.275499999523163,0.103633172810078,351.623413085938,4.0,1.68951714038849,4.13136148452759,0.0,0.767835080623627,30.0,203.889190673828,8.15471458435059,5.0,2.58343410491943,0.726246118545532,192.917861938477,0.0545835047960281,-0.387932687997818,1.0,0.0652237832546234,-0.092738039791584,3.35486268997192,-649.08544921875,0.364743918180466,3.0,4.51628255844116,-44.8054580688477,18.6685161590576,10.0,6.50682544708252,0.754631757736206,-0.344404190778732,10.2554941177368,10.0,1.39211881160736,8.12771415710449,0.376072913408279,0.0,0.0,1.28961277008057,0.0,0.036514837294817,4.06349086761475,1.62786448001862,2.74918270111084,16.6077423095703,4.24137115478516,1.65589141845703,4.0,15.462381362915,8.94262599945068,1.53470468521118,0.878608703613281,0.169669419527054,23.8574352264404,0.0,0.0,0.492544233798981,15.0,672.0,16.8708591461182,0.0,530.175476074219,1783.81201171875,0.232164919376373,0.647854804992676,37.6888694763184,2.73799991607666,0.0,2.8166184425354,0.0,-0.781134843826294,0.0,3619.10009765625,37.0,0.0,176.740005493164,-0.0539206452667713,0.0,0.245368242263794,121.3542,0.0,1.11903464794159,35.2578048706055,4.16995763778687,0.280364811420441,0.0,0.517241379310345,31.9902210235596,1846.70373535156,42.730583190918,2.64185523986816,10.0,160.305450439453,3.67538690567017,42.7024078369141,2.55999994277954,68.0,0.0,16.6077428780131,-539.358764648438,12.7873563766479,1.0,2276.33081054688,7.53278732299805,2371.685546875,0.235702261328697,12.0357456207275,49.3116989135742,15.4623813002191,176.74,-37.2311782836914,7.0,5.80064392089844,627.062622070312,0.118060410022736,0.563492894172668,4.48357772827148,2587.0791015625,0.0,2.48678255081177,15.9979467391968,70.3461303710938,0.0,1.54762482643127,0.0,0.174786508083344,4.0,3.0,106.290199279785,46.4598655700684,445.116119384766
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,282.544281005859,609.732116699219,3.0,0.369729042053223,11.9985179901123,280.956237792969,57.7404136657715,20.2466773986816,12.3823804855347,0.0,5.929,4.0,29.113489151001,0.0,1.6759979724884,0.0,2.2754955291748,4.31829977035522,0.145009070634842,62.8104362487793,0.0,2.61753058433533,6.16665410995483,4.0,0.460786312818527,4.0,0.0,5.31369256973267,0.0,0.458196491003036,0.148104220628738,330.634246826172,0.0330192223191261,-0.0611044876277447,0.0,0.171152427792549,-0.0235431902110577,2.59419345855713,-328.775909423828,0.010689465329051,0.0,4.01762342453003,-37.4937362670898,12.3090763092041,0.0,5.39508724212646,1.0,0.0376931950449944,6.99661874771118,0.0,1.08231937885284,5.95188140869141,0.416317820549011,0.0,0.0,1.26095700263977,0.0,0.162698417901993,3.71812534332275,0.0,2.65753102302551,6.43787002563477,0.0,1.81439125537872,0.0,3.75,0.0,7.59022760391235,0.97217833995819,0.204974785447121,10.6352510452271,8.0,0.0,0.754593133926392,3.0,277.0,6.90055322647095,2.0,173.250076293945,172.276321411133,0.53921365737915,2.54592847824097,12.4148283004761,3.40300011634827,0.0,1.48657929897308,0.0,-0.536182999610901,0.16666667163372,535.039978027344,26.0,0.0555555559694767,0.0,-0.0611465275287628,0.262891709804535,0.0,80.241,0.095069095492363,0.0,48.8510131835938,2.24811863899231,0.236628368496895,0.0,0.157894736842105,26.8069496154785,1664.759765625,45.4231796264648,1.35512804985046,0.0,202.737808227539,8.69190216064453,41.613899230957,2.55999994277954,28.0,0.0,6.43786982248521,-201.598327636719,7.86127090454102,0.0,2228.96215820312,5.97948932647705,2238.13403320312,0.222222223877907,17.8274536132812,43.5173721313477,3.75,0.0,-22.9903526306152,0.0,4.81508874893188,613.178527832031,0.139778479933739,0.474910140037537,3.88704609870911,1931.59460449219,4.0,2.23566174507141,34.9720077514648,40.0279312133789,0.0,1.73965048789978,0.0,0.211383685469627,6.0,0.0,87.8585968017578,12.6120700836182,-48.0899620056152
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,168.65869140625,692.925170898438,3.0,0.426823616027832,11.9985179901123,226.983520507812,54.3480491638184,13.8408880233765,13.8308811187744,0.0,5.5995,,30.573522567749,,3.2610764503479,0.0,4.27517080307007,4.09600019454956,0.277961194515228,66.6519088745117,0.0,5.03488159179688,6.2119197845459,4.0,0.32757294178009,6.0,33.2656707763672,1.53261888027191,0.0,0.44085282087326,0.276212781667709,346.215026855469,0.0268821027129889,-0.0928479954600334,,0.225426197052002,-0.105688974261284,5.67183017730713,-465.941650390625,0.0800458118319511,,8.12655830383301,-40.5071601867676,13.7354831695557,1.0,11.0436019897461,0.935390651226044,0.043412908911705,7.45107460021973,1.0,2.46805334091187,7.37605953216553,0.505012035369873,0.392416596412659,0.0,1.3988139629364,0.0,0.788515388965607,4.25868463516235,0.0,2.78280520439148,6.01171875,0.0,1.83735752105713,0.0,3.27662110328674,0.0,3.54637670516968,1.0295535326004,0.330760270357132,10.5909442901611,8.0,0.0,0.785712778568268,3.0,301.0,6.47954368591309,2.0,86.8379287719727,116.867851257324,0.67242705821991,0.0,7.12630987167358,3.36500000953674,0.0,1.51497852802277,0.0,-0.904962956905365,0.16666667163372,520.059997558594,35.0,0.0555555559694767,20.2299995422363,-0.0786739736795425,0.25,0.0646093785762787,86.1928,0.0907718539237976,0.0,59.3382377624512,2.59642195701599,0.208850279450417,0.0,0.142857142857143,31.0907783508301,2118.89111328125,69.7966995239258,2.65470051765442,1.0,178.257019042969,8.69190216064453,64.6417007446289,2.33999991416931,29.0,0.333333343267441,6.01171875,-239.901107788086,9.4462833404541,0.0,3077.27563476562,7.34388542175293,3252.53540039062,1.51036298274994,12.3619976043701,60.6526908874512,3.27662105889352,20.23,-20.8560733795166,0.0,5.27759647369385,481.608062744141,0.143044710159302,0.466978311538696,4.07032012939453,2800.99780273438,5.0,2.62091851234436,34.9729804992676,42.3431358337402,0.0,1.85684418678284,0.0,0.245154917240143,6.0,0.0,94.7104034423828,11.9388628005981,-177.556335449219
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,149.220550537109,266.396179199219,4.0,0.485753655433655,11.9989995956421,125.125869750977,35.8413696289062,11.7645301818848,7.2362585067749,0.333333343267441,-0.1611,0.0,8.23533535003662,0.0,0.265360414981842,1.0,0.147634759545326,-0.913600027561188,0.328821033239365,17.4120349884033,0.0,0.0991049334406853,3.15979909896851,0.0,0.469698429107666,10.0,26.9784259796143,0.0,0.0,0.393856137990952,0.157858401536942,168.473815917969,0.0370309688150883,-0.0916610360145569,3.0,0.231578692793846,0.103301033377647,1.41222512722015,-141.270309448242,-0.145895257592201,0.0,1.54151904582977,-24.0768375396729,5.0663857460022,7.0,1.48079812526703,0.915080547332764,0.080022431910038,2.14214968681335,5.0,0.193169504404068,1.32277643680573,0.271684467792511,0.0,0.81649661064148,1.25213479995728,0.0,0.025000000372529,0.643270075321198,0.0,0.199653878808022,4.76033067703247,0.0,0.0682109594345093,1.0,4.48000001907349,0.5,8.87107467651367,0.00745355989784002,0.237160116434097,5.3091926574707,0.0,0.0,0.0,4.0,81.0,2.98319530487061,0.0,47.4065284729004,39.7517852783203,0.530301570892334,0.0,3.73752498626709,-0.790000021457672,0.0,0.926070034503937,0.0,-0.444673657417297,0.0,106.080001831055,10.0,0.0,102.690002441406,-0.0757861658930779,0.0,0.0849194377660751,33.5824,0.0,0.333333343267441,14.1233472824097,1.39992737770081,0.171419337391853,2.37841415405273,0.444444444444444,12.0451154708862,281.453369140625,15.0133867263794,0.879652798175812,3.0,53.5231857299805,0.0,13.1006908416748,0.800000011920929,15.0,0.0,4.7603305785124,-44.8807830810547,3.99236512184143,1.0,319.592895507812,2.45854473114014,262.471405029297,0.16666667163372,0.0,11.8469696044922,4.48,114.37,-7.64907598495483,0.0,1.37824678421021,290.715942382812,0.174427658319473,0.494696706533432,0.560840666294098,163.687026977539,0.0,0.19245009124279,16.0169334411621,14.7599649429321,0.0,0.0,1.0,0.263679891824722,9.0,1.0,14.2807998657227,7.68003511428833,-19.2532749176025
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,283.305389404297,665.568969726562,5.0,0.378530144691467,11.9985513687134,384.818786621094,60.4067268371582,19.5384140014648,8.28582668304443,0.0,1.8219,2.0,24.2705402374268,1.0,0.898287653923035,0.0,1.35477447509766,0.0841000005602837,0.222961068153381,50.2423248291016,0.0,1.61784827709198,4.2667441368103,0.0,0.578180193901062,4.0,80.5597686767578,0.0,7.0,0.785352468490601,0.477108985185623,206.689605712891,0.0398747213184834,-0.397071927785873,1.0,0.242115512490273,0.344842195510864,2.18041300773621,-280.750183105469,-0.114247798919678,0.0,3.33692455291748,-40.8683128356934,9.65240097045898,4.0,4.0737771987915,0.835590600967407,-0.287226319313049,6.06197643280029,4.0,0.378565520048141,4.24890756607056,0.368476450443268,0.0250125098973513,0.0,1.19257771968842,0.5,0.0862803980708122,2.88193941116333,0.0,2.16484761238098,5.77777767181396,0.0,1.55598962306976,0.0,3.27272725105286,0.0,4.52097082138062,0.758107721805573,0.328908264636993,9.09212303161621,0.0,0.0,0.390322476625443,5.0,162.0,4.66534519195557,0.0,138.818222045898,188.559280395508,0.421819806098938,4.84604406356812,9.5737247467041,0.834999978542328,0.0,1.08157813549042,0.0,-0.572965443134308,0.0721687823534012,659.070007324219,19.0,0.0433229357004166,51.3800010681152,-0.0834055691957474,0.174230858683586,0.16440936923027,56.9714,0.0699819251894951,0.0,37.3448333740234,3.34519958496094,0.134839579463005,0.5,0.357142857142857,27.6194343566895,689.76708984375,32.3978004455566,0.946923434734344,4.0,101.276870727539,6.77558326721191,31.7766342163086,1.46000003814697,29.0,0.144337564706802,5.77777777777778,-137.566192626953,5.48896408081055,1.0,855.246337890625,4.27465677261353,868.334594726562,0.27629292011261,0.0,33.3348693847656,3.27272727272727,51.38,-20.0252685546875,1.0,3.22316241264343,409.435241699219,0.118957713246346,0.445571184158325,2.53118348121643,701.925476074219,2.0,1.22888016700745,34.970157623291,34.115894317627,1.0,0.650524497032166,1.0,0.367922842502594,5.0,0.0,55.7243003845215,30.232105255127,76.6157989501953
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,342.218322753906,455.4560546875,1.0,0.53151673078537,11.8500003814697,319.647918701172,33.0579986572266,19.1123180389404,10.4951543807983,0.0,3.3966,0.0,32.9090423583984,0.0,1.10366296768188,1.0,1.78581929206848,0.691200017929077,0.323779463768005,56.0548629760742,0.0,2.25187015533447,5.90457057952881,1.0,0.70181941986084,2.0,27.6852855682373,5.29611921310425,1.0,0.655532121658325,0.0798927396535873,145.397583007812,0.0391954369843006,-0.0383247584104538,0.0,0.132862970232964,-0.00582101196050644,2.62204074859619,-135.808135986328,0.00149461149703711,0.0,4.89045429229736,-13.9456815719604,9.27312278747559,1.0,7.40815782546997,0.943223178386688,-0.0138339251279831,5.57460737228394,2.0,0.448718994855881,4.03799438476562,0.294908046722412,0.0,0.200000002980232,1.30317080020905,0.0,0.103744678199291,3.11265015602112,0.0,2.41198134422302,4.34911251068115,2.02218580245972,1.72691679000854,0.0,1.76454293727875,1.29320466518402,7.08531665802002,0.989876449108124,0.148732721805573,11.3585252761841,7.0,0.0,0.592015862464905,1.0,190.0,6.72677373886108,2.0,166.871109008789,155.865417480469,0.298180550336838,3.00680255889893,9.31947040557861,2.05100011825562,0.0641500279307365,0.415616452693939,0.0279508493840694,-0.278514564037323,0.378179311752319,784.02001953125,27.0,0.136147990822792,,-0.028599726036191,0.731359124183655,0.0567768290638924,69.5304,0.220315843820572,0.0,16.7199764251709,4.21613550186157,0.194166824221611,0.0,0.0555555555555556,18.6647415161133,1444.09790039062,27.1632976531982,0.969088971614838,2.0,70.8981781005859,8.96037006378174,27.9971122741699,2.77999997138977,30.0,0.0,4.3491124260355,-66.2222137451172,6.93020248413086,0.0,2139.73315429688,6.21336984634399,2088.39868164062,0.277777791023254,16.0852966308594,23.6647415161133,1.76454293628809,30.95,-6.80013608932495,0.0,5.64660453796387,459.930633544922,0.0365907028317451,0.476746052503586,4.87830018997192,1584.32751464844,0.0,3.37217712402344,14.0040884017944,36.1751022338867,1.0,2.42337965965271,0.0,0.371186882257462,14.0,0.0,74.5651016235352,16.6248989105225,196.820739746094
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,234.788879394531,870.596801757812,5.0,0.430739998817444,,453.223236083984,67.2835845947266,21.4305019378662,,0.5,1.6086,0.0,25.5542373657227,1.0,0.720089793205261,1.0,0.86339420080185,-0.354999989271164,0.162312388420105,50.0765953063965,3.0,0.69110518693924,,2.0,0.520589172840118,7.0,180.30696105957,0.5,2.0,1.0049159526825,0.675445020198822,216.217224121094,0.0475170984864235,-0.517523109912872,3.0,0.232512667775154,0.146850258111954,2.69407677650452,-417.37353515625,0.208081766963005,2.0,3.66799902915955,-45.8530807495117,8.53178119659424,5.0,3.89992117881775,0.600211679935455,-0.295440196990967,4.55964946746826,6.0,0.483709126710892,3.20646286010742,0.369136303663254,0.0223718676716089,0.0,1.26910889148712,1.61098504066467,0.0653902590274811,1.92536985874176,0.0,1.20938873291016,5.55765581130981,0.908560276031494,0.58836030960083,0.0,4.42361116409302,1.15470051765442,0.200780764222145,0.298830062150955,,9.92059135437012,1.0,0.0,0.16577160358429,5.0,205.0,6.15331315994263,0.0,105.891220092773,204.406448364258,0.479410856962204,1.22109913825989,9.66528701782227,-1.21200001239777,0.096225045621395,0.799616992473602,0.0288675129413605,-0.925427734851837,0.219821989536285,489.100006103516,19.0,0.0621898733079433,,-0.101668424904346,0.322104275226593,0.399788320064545,50.7175,0.0674257501959801,0.0,27.3771915435791,2.9676616191864,0.215192496776581,0.81649661064148,0.3125,28.1771411895752,639.597473144531,32.7134857177734,2.4018611907959,6.0,97.515281677246,1.31037068367004,24.7582416534424,1.01999998092651,27.0,0.353553384542465,5.55765595463138,-188.238021850586,7.57924890518188,0.0,857.09912109375,4.55672597885132,715.7509765625,0.287863373756409,2.94168281555176,23.6017208099365,4.42361111111111,145.87,-20.6800174713135,0.0,3.49988985061646,270.699127197266,0.0806017443537712,0.469232529401779,2.24338936805725,539.75537109375,0.0,1.40198934078217,,29.6367225646973,1.0,0.878304839134216,0.0,0.299141585826874,8.0,0.0,33.9707984924316,26.275276184082,18.5716648101807
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,363.849334716797,1748.26110839844,5.0,0.397908717393875,11.9966526031494,966.236999511719,85.8685760498047,27.5544147491455,10.5890645980835,0.0,1.8128,1.0,73.645263671875,1.0,1.79032766819,1.0,2.40507578849792,1.38610005378723,0.135113060474396,161.689880371094,3.0,3.11953163146973,4.46844434738159,6.0,0.552684605121613,8.0,209.149826049805,16.7636432647705,2.0,1.4677072763443,0.726965606212616,294.481536865234,0.0418549664318562,-0.352679580450058,2.0,0.11162219196558,0.0549180395901203,4.99356889724731,-782.024108886719,-0.0242920722812414,3.0,7.97306680679321,-58.3141593933105,15.6805086135864,6.0,12.3901224136353,0.682302892208099,-0.11285687237978,8.94531059265137,7.0,0.962798416614532,6.93182516098022,0.429406344890594,0.0,0.0,1.3605945110321,0.957248628139496,0.151590794324875,4.77017259597778,0.0,3.36330151557922,9.87128162384033,0.91525650024414,2.37065768241882,3.0,5.38903045654297,2.30004644393921,2.46648240089417,1.20155489444733,0.312695205211639,22.4976558685303,6.0,0.0,0.686477243900299,5.0,634.0,18.7578372955322,4.0,239.533264160156,636.103637695312,0.447315394878387,0.758239328861237,18.1399230957031,2.51600003242493,0.0,1.82321226596832,0.0,-1.18788909912109,0.202978551387787,1548.07995605469,47.0,0.0709505453705788,116.419998168945,-0.0885787978768349,0.422605067491531,0.317697107791901,100.4916,0.132178902626038,0.0,40.719554901123,1.91660487651825,0.375326424837112,0.0,0.166666666666667,34.6087532043457,2181.7900390625,52.4932632446289,2.27563285827637,6.0,193.866287231445,7.50630474090576,59.1099891662598,2.77999997138977,46.0,0.0,9.87128177393186,-514.830627441406,12.4878435134888,0.0,3080.41528320312,9.9665355682373,3280.7109375,0.625762522220612,17.8811626434326,62.662036895752,5.3890306122449,119.25,-38.3900108337402,4.0,8.4501428604126,449.181060791016,0.0810400992631912,0.533279418945312,6.88363075256348,2949.25024414062,1.0,4.27321147918701,34.9688529968262,55.2942733764648,1.0,2.85468578338623,0.0,0.0851913169026375,13.0,1.0,107.690498352051,25.2497253417969,69.3678131103516
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,392.924194335938,921.403381347656,9.0,0.373136222362518,11.9985160827637,657.108947753906,47.2051887512207,21.1961574554443,9.65967178344727,0.0,4.4678,1.0,53.7618293762207,3.0,1.62727224826813,4.0,1.62129259109497,2.4867000579834,0.204955026507378,116.081268310547,0.0,1.37304413318634,5.29558801651001,2.0,0.713160991668701,11.0,50.103084564209,0.793700516223907,3.0,1.19265866279602,0.528229415416718,158.037246704102,0.0384712181985378,-0.349520891904831,1.0,0.182491928339005,0.097629152238369,3.03647613525391,-264.294464111328,0.0938657894730568,0.0,3.69977879524231,-26.0090293884277,14.1420679092407,4.0,3.85086345672607,0.909062445163727,-0.293636471033096,7.93791484832764,4.0,1.62704074382782,6.55531740188599,0.421056836843491,0.25,0.0,1.31518828868866,1.10520946979523,0.25,3.33365607261658,1.41421353816986,2.01282811164856,9.20918369293213,5.26461935043335,1.16123831272125,0.0,7.70511293411255,3.03957056999207,2.83088994026184,0.648410320281982,0.305258810520172,14.9764432907104,4.0,2.37841415405273,0.389376282691956,9.0,449.0,10.1310758590698,1.0,216.486083984375,362.041687011719,0.286839038133621,3.95663976669312,11.6782655715942,2.3840000629425,0.0,1.32890629768372,0.0,-0.479696810245514,0.0833333358168602,1516.06005859375,26.0,0.0277777779847383,63.9700012207031,-0.0472066253423691,0.100592233240604,0.0909375548362732,86.1335,0.0252291187644005,0.0,37.9383811950684,3.51646089553833,0.257350564002991,0.0,0.428571428571429,31.9493045806885,1402.04064941406,37.6072654724121,2.29183745384216,3.0,87.0724258422852,5.152099609375,37.040454864502,2.45000004768372,44.0,0.288675129413605,9.20918367346939,-145.616058349609,9.24929904937744,0.0,1775.57885742188,5.99442720413208,1619.93371582031,0.433012694120407,7.09485530853271,35.0936393737793,7.705112960761,63.97,-14.3299722671509,1.0,4.31254386901855,500.858367919922,0.0887331068515778,0.520995259284973,3.04027652740479,1376.66442871094,1.0,1.9871152639389,34.9693794250488,50.0242385864258,0.0,1.31400775909424,0.0,0.234799459576607,7.0,0.0,90.7237014770508,35.6897621154785,234.886947631836
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,334.831512451172,1022.14001464844,3.0,0.49964252114296,11.8500003814697,631.719116210938,62.2353134155273,27.1906414031982,11.2368860244751,0.333333343267441,1.669,0.0,35.2267189025879,0.0,0.199156388640404,1.0,0.0577350258827209,0.659500002861023,0.14729805290699,65.4682998657227,2.0,0.0,3.82044148445129,3.0,0.618035793304443,2.0,91.4497985839844,4.50879764556885,2.0,1.16603434085846,0.532035827636719,206.935668945312,0.0501887947320938,-0.372045367956161,2.0,0.0990271121263504,0.141140714287758,0.577350258827209,-390.4208984375,-0.0619625598192215,0.0,0.288675129413605,-35.0446701049805,4.00978231430054,7.0,0.0,0.831200897693634,0.0975414738059044,1.85312235355377,6.0,0.141421362757683,1.05552649497986,0.394162774085999,0.0,0.0,1.52073204517365,0.0,0.0,0.597033798694611,0.0,0.0577350258827209,5.78000020980835,0.685006737709045,0.0,0.0,2.74122548103333,1.34123075008392,0.490226298570633,0.0,0.300104588270187,12.0412740707397,1.0,0.0,0.0,3.0,273.0,7.84830236434937,0.0,181.40071105957,342.244659423828,0.381964206695557,0.0186856146901846,14.7309970855713,0.365000009536743,0.0,0.655569076538086,0.0,-0.72064334154129,0.0,814.099975585938,28.0,0.0,32.6699981689453,-0.0646858513355255,0.0,0.168799072504044,67.8367,0.0,2.73734164237976,29.1966075897217,3.53740239143372,0.238837540149689,2.17434787750244,0.142857142857143,27.7730960845947,141.738693237305,42.1345748901367,0.288675129413605,6.0,112.110954284668,0.543690204620361,45.3662796020508,1.35000002384186,32.0,0.0,5.78,-211.517227172852,1.92166829109192,3.0,131.109191894531,1.39384686946869,81.178466796875,0.0,4.65844440460205,39.8300857543945,2.7412254610351,143.4,-18.9860515594482,0.0,0.288675129413605,450.3173828125,0.0544435009360313,0.626926779747009,0.0,14.9287261962891,0.0,0.0,31.9720726013184,36.7123107910156,3.0,0.0,1.0,0.293773114681244,8.0,0.0,19.2740001678467,24.3476905822754,127.895835876465
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,209.473678588867,171.428604125977,1.0,0.502695679664612,11.8500003814697,100.287445068359,22.8834400177002,12.3647565841675,8.29837989807129,0.0,2.3296,0.0,8.01299571990967,0.0,0.179152488708496,0.0,0.174792468547821,1.91530001163483,0.20497927069664,14.2208061218262,1.0,0.119434997439384,5.47908926010132,1.0,0.58500999212265,2.0,0.0,0.0,0.0,0.280078887939453,0.0,148.594879150391,0.0345318131148815,0.0,0.0,0.130218967795372,0.0,0.492799282073975,-71.1411590576172,0.0,0.0,0.594861328601837,-10.5186834335327,4.67120838165283,0.0,0.492799282073975,1.0,0.0,2.60760712623596,0.0,0.096225045621395,1.6148077249527,0.250968933105469,0.0,0.0,1.27700185775757,0.0,0.0,1.03527474403381,0.0,0.589121699333191,3.11111116409302,2.00414514541626,0.335167527198792,0.0,1.79999995231628,0.5,9.71460723876953,0.0823979601264,0.0922131165862083,6.20780897140503,5.0,0.0,0.0261891391128302,1.0,60.0,4.37717914581299,1.0,75.0059356689453,35.9097785949707,0.414990037679672,1.7399491071701,4.42743062973022,2.93700003623962,0.0,1.33424180148722e-07,0.0,-0.198680281639099,0.102062076330185,200.0,7.0,0.0320750139653683,0.0,-0.0293761715292931,0.0721687823534012,0.0,36.533,0.0185185186564922,0.0,8.0,1.83062970638275,0.278831422328949,0.0,0.125,8.0,404.009490966797,9.0,0.20412415266037,0.0,53.2071533203125,7.73231601715088,7.0,2.33999991416931,16.0,0.0,3.11111111111111,-25.4734134674072,2.91228413581848,0.0,453.287109375,2.30209517478943,327.250152587891,0.0,3.96540641784668,3.0,1.8,0.0,-3.7664098739624,0.0,1.59538793563843,358.068542480469,2.14929567476929e-08,0.523337244987488,1.10517168045044,119.919326782227,0.0,0.348461717367172,12.1500825881958,19.4143447875977,0.0,0.144337564706802,0.0,0.29489141702652,8.0,0.0,39.8829002380371,8.74565601348877,60.8787956237793
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,101.799903869629,54.7518348693848,0.0,0.555809199810028,11.9999990463257,27.0116062164307,19.3921680450439,5.52205276489258,3.71501851081848,0.0,0.4161,0.0,1.08309626579285,0.0,0.0,1.0,0.0,-0.280600011348724,0.5,3.25174331665039,0.0,0.0,2.50187182426453,0.0,0.493346095085144,4.0,0.0,0.0,0.0,0.130904540419579,0.087612047791481,104.545913696289,0.0267611555755138,-0.00135040213353932,2.0,0.333176523447037,-0.0424556247889996,0.0,-27.7402305603027,0.0,0.0,0.0,-13.8701152801514,2.26371026039124,2.0,0.0,1.0,0.0,0.8123619556427,0.0,0.0745356008410454,0.439683973789215,0.285713851451874,0.0,0.0,1.65189468860626,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,26.3144702911377,0.0,0.166402727365494,2.01621294021606,0.0,0.0,0.0,0.0,9.0,1.24412643909454,0.0,21.0059852600098,5.57373189926147,0.506653904914856,2.9338264465332,1.13945245742798,0.34799998998642,0.0,0.223235890269279,0.0,-0.134435638785362,0.0,24.0300006866455,0.0,0.0,34.1399993896484,-0.0672178193926811,0.0,0.0,15.086,0.0,0.0,5.90892601013184,0.548850536346436,0.212795779109001,0.0,0.0,4.27311706542969,31.6298027038574,4.43865299224854,0.577350258827209,0.0,21.5726127624512,0.0,0.0,1.24000000953674,7.0,0.0,1.33333333333333,-5.72408056259155,1.73205077648163,0.0,25.3519535064697,0.0,0.0,0.0,0.0,0.0,0.0,45.82,-2.86204028129578,0.0,0.0,206.345825195312,0.11072039604187,0.810371577739716,0.0,0.0,0.0,0.0,16.0168685913086,6.46437883377075,0.0,0.0,0.0,0.272218555212021,2.0,0.0,8.30230045318604,4.53562116622925,-2.74600553512573
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,3.0,,11.9989995956421,,,,9.89373207092285,0.0,3.0523,0.0,,0.0,0.638012588024139,0.0,0.831232190132141,0.239399999380112,,,0.0,0.710414528846741,3.40983009338379,4.0,,3.0,,2.52506470680237,0.0,,0.50411731004715,,,-0.326386094093323,2.0,,0.0941291823983192,2.32489705085754,,0.015651723369956,1.0,3.07844924926758,,8.54774475097656,5.0,3.4332103729248,,-0.0442486554384232,4.95305967330933,5.0,0.335922211408615,3.49143624305725,,0.0,0.0,,0.75394743680954,0.0239986199885607,2.43306875228882,0.0,1.69454097747803,5.55765581130981,0.0,0.873986423015594,0.0,3.02972650527954,0.0,,0.527350664138794,0.277933925390244,,3.0,0.0,0.27908980846405,3.0,251.0,,0.0,,,,,,1.51699995994568,0.235702261328697,,0.113077633082867,,0.287457466125488,244.080001831055,19.0,0.107108667492867,132.679992675781,,0.474854648113251,,59.4188,0.114507332444191,0.5,26.3055934906006,,,0.338061690330505,0.176470588235294,23.2737045288086,1021.52349853516,33.297119140625,1.03745746612549,3.0,,1.68811810016632,26.7674541473389,1.46000003814697,21.0,0.0,5.55765595463138,,6.80506134033203,0.0,1378.6884765625,5.40193462371826,1044.98400878906,0.25,6.43187379837036,27.6612510681152,3.02972651605232,132.68,,4.0,4.29859685897827,,,,2.8039402961731,950.627868652344,0.0,2.17042803764343,31.9720726013184,26.821964263916,2.0,1.28603947162628,0.0,,16.0,1.0,22.1271991729736,13.5580348968506,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,199.214279174805,146.380096435547,1.0,0.515893220901489,11.9989995956421,116.029769897461,25.8681182861328,13.5329942703247,5.50450658798218,0.0,-0.5304,0.0,2.96702408790588,0.0,0.0,1.0,0.0,-0.6632000207901,0.465259522199631,7.01679706573486,0.0,0.0,4.27146291732788,0.0,0.79266083240509,4.0,44.5615272521973,0.0,1.0,0.461674988269806,0.0258971359580755,52.109203338623,0.0538469143211842,-0.0077446112409234,0.0,0.241393774747849,-0.00475293956696987,0.0,-30.3503284454346,-0.000451017724117264,0.0,0.0,-12.3351240158081,2.7844569683075,2.0,0.0,0.822692513465881,0.0,1.34933531284332,2.0,0.0,0.557677507400513,0.272233784198761,0.0,0.0,1.33921205997467,0.0,0.0,0.20412415266037,0.0,0.0,3.0,1.0,0.0,0.0,4.0,0.0,15.2514657974243,0.0,0.0072840116918087,3.38039898872375,0.0,0.0,0.0,1.0,14.0,2.14021182060242,0.0,50.0672264099121,29.1610050201416,0.207339182496071,5.55906963348389,3.40115928649902,-0.367000013589859,0.0,0.352221637964249,0.0,-0.120762005448341,0.0,109.019996643066,1.0,0.0,38.0499992370605,-0.049080666154623,0.0,0.177307456731796,17.8641,0.0,0.0,4.71997594833374,0.887965500354767,0.22484302520752,0.0,0.333333333333333,3.52617335319519,77.1634368896484,2.33237051963806,0.0,2.0,13.096266746521,0.0,1.16618525981903,1.46000003814697,12.0,0.0,3.0,-7.62775039672852,1.0,1.0,48.205078125,0.5,20.1300659179688,0.0,0.0,0.0,4.0,38.05,-3.10010647773743,0.0,0.0,206.761962890625,0.104195281863213,0.55108505487442,0.0,0.0,0.0,0.0,14.113076210022,11.0543441772461,0.0,0.0,0.0,0.262680679559708,2.0,0.0,18.5746002197266,7.42565584182739,147.105072021484
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,207.814331054688,297.965148925781,0.0,0.526164293289185,11.8500003814697,173.074081420898,40.8297233581543,18.5869979858398,8.88063430786133,0.0,1.5044,1.0,8.76657199859619,0.0,0.571411728858948,0.0,0.458181768655777,-0.621299982070923,0.363095372915268,15.014874458313,0.0,0.517970085144043,5.66568040847778,3.0,0.580853402614594,0.0,41.5279273986816,1.65096366405487,0.0,0.483752369880676,0.0609119385480881,149.959808349609,0.0519517660140991,-0.0117154391482472,0.0,0.149083182215691,-0.0168144591152668,1.47827804088593,-124.891075134277,-0.00374627718701959,0.0,1.55802857875824,-22.2427272796631,5.5206446647644,2.0,2.07593297958374,0.88392698764801,-0.010968217626214,2.88233089447021,2.0,0.343221783638,2.18815040588379,0.46703052520752,0.0,0.0,1.5419203042984,0.0,0.0545544736087322,1.3642612695694,0.0,0.679777145385742,2.72222232818604,0.0,0.447884202003479,0.0,1.70414197444916,0.0,7.79595613479614,0.123998917639256,0.160536900162697,6.11153221130371,3.0,0.0,0.0157485194504261,0.0,67.0,3.83474016189575,0.0,74.3505859375,61.9214286804199,0.419146567583084,2.40755867958069,6.64994716644287,0.409000009298325,0.0,0.015774417668581,0.0,-0.349077999591827,0.0680413842201233,184.029998779297,10.0,0.0240562614053488,52.0400009155273,-0.0621697455644608,0.20412415266037,0.116073034703732,40.2768,0.0550550147891045,0.0,17.4327297210693,2.26101756095886,0.220594793558121,0.0,0.0,11.2841081619263,541.586669921875,16.5682163238525,0.760079681873322,2.0,53.6517372131348,1.65096366405487,17.0104885101318,1.78999996185303,16.0,0.0,2.72222222222222,-44.6827964782715,3.87279200553894,0.0,677.832336425781,2.86036610603333,513.872619628906,0.16666667163372,5.85380077362061,6.64409589767456,1.70414201183432,52.04,-7.95787191390991,0.0,1.81676292419434,316.246185302734,0.00258109043352306,0.548725485801697,1.33160018920898,178.294006347656,1.0,0.504473328590393,34.9688529968262,19.607551574707,0.0,0.0680413842201233,0.0,0.369959205389023,8.0,0.0,42.771598815918,6.75244903564453,57.8545227050781
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,196.01594543457,636.471801757812,8.0,0.430259764194489,11.9985628128052,292.318878173828,55.0677223205566,15.6176538467407,8.30350685119629,0.0,1.9937,3.0,20.1769428253174,3.0,0.179558381438255,0.0,0.250215739011765,1.12810003757477,0.238945618271828,38.6163482666016,0.0,0.230193644762039,4.92080450057983,0.0,0.459280163049698,12.0,30.9850044250488,0.0,5.0,0.684925198554993,0.694509625434875,230.773544311523,0.0365933440625668,-0.488427400588989,0.0,0.0990718379616737,0.067335419356823,0.433012694120407,-344.152923583984,0.230953961610794,0.0,0.654647946357727,-39.4500694274902,8.73930931091309,3.0,0.696923434734344,0.927399814128876,-0.245941653847694,4.9009256362915,3.0,0.117851130664349,2.51223731040955,0.494733989238739,0.0,0.0,1.43169176578522,0.0,0.0,1.495081782341,0.0,0.941751778125763,9.09090900421143,0.0,0.543282866477966,0.0,7.43801641464233,0.0,2.81042385101318,0.255511283874512,0.184893444180489,8.80869102478027,0.0,0.0,0.142036244273186,8.0,129.0,5.40578174591064,0.0,83.6575469970703,124.75862121582,0.540719866752625,0.355187028646469,6.66545057296753,0.898000001907349,0.0,0.646281898021698,0.0,-0.806376278400421,0.0,352.059997558594,11.0,0.0,27.6900005340576,-0.0924344882369041,0.0,0.0726002082228661,48.937,0.0,0.0,37.4616661071777,2.75662708282471,0.21026548743248,0.0,0.727272727272727,18.8477649688721,500.190856933594,21.124324798584,0.20412415266037,3.0,98.4917221069336,2.99395751953125,19.0683345794678,1.46000003814697,23.0,0.0,9.09090909090909,-146.880844116211,3.93915748596191,0.0,510.253051757812,2.62877511978149,502.404876708984,0.0,2.80488777160645,20.9097862243652,7.43801652892562,27.69,-16.8368740081787,1.0,1.82685959339142,395.804473876953,0.0733686685562134,0.506697952747345,1.2742737531662,467.279357910156,3.0,0.68454122543335,34.9710578918457,26.8407230377197,0.0,0.348461717367172,0.0,0.312944024801254,0.0,0.0,48.6879005432129,19.0332775115967,-34.7575988769531
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,261.965454101562,478.734832763672,2.0,0.456133544445038,11.9962921142578,293.155548095703,51.5315132141113,24.4862174987793,8.52332019805908,0.0,1.8997,0.0,14.4875230789185,0.0,0.358292639255524,1.0,0.347525507211685,1.32850003242493,0.300135612487793,28.3933200836182,0.0,0.360471665859222,4.61589288711548,2.0,0.612354755401611,4.0,124.358215332031,0.965489387512207,0.0,0.685262799263,0.139927044510841,165.834701538086,0.0572375133633614,-0.117422834038734,0.0,0.197282612323761,0.0606911815702915,1.05047678947449,-185.579284667969,-0.00768641661852598,1.0,1.38447082042694,-27.045295715332,6.25661468505859,3.0,1.6854807138443,0.709307670593262,-0.00368866696953773,3.29497408866882,3.0,0.305901706218719,2.33963227272034,0.228721842169762,0.0,0.0,1.27760434150696,0.0,0.0,1.31430613994598,0.0,0.773613035678864,4.13265323638916,1.63299322128296,0.514938712120056,1.0,3.26530623435974,1.04004192352295,9.30825138092041,0.188523501157761,0.232823744416237,8.70573425292969,4.0,0.0,0.0761425420641899,2.0,115.0,6.64257621765137,1.0,112.068870544434,125.411994934082,0.387645244598389,6.78211498260498,10.4752082824707,1.51600003242493,0.0,0.501185595989227,0.0,-0.433798998594284,0.0833333358168602,331.029998779297,11.0,0.0277777779847383,56.1100006103516,-0.0632194578647614,0.142258897423744,0.290692299604416,45.1572,0.0416666679084301,0.0,12.4944448471069,1.56197249889374,0.322258681058884,0.0,0.181818181818182,11.8306474685669,577.956237792969,15.7992906570435,0.901047587394714,3.0,70.9441146850586,3.30192732810974,11.8306474685669,2.00999999046326,21.0,0.0,4.13265306122449,-79.3908462524414,4.75544691085815,1.0,707.177551269531,2.94016623497009,559.677734375,0.0,6.29469060897827,9.16273975372314,3.26530612244898,56.11,-11.5699825286865,0.0,2.23148417472839,303.441955566406,0.0575695969164371,0.592748939990997,1.74555850028992,348.459045410156,0.0,0.788991153240204,15.9979438781738,23.7499294281006,0.0,0.532657027244568,0.0,0.179418817162514,10.0,0.0,45.5429992675781,11.5920696258545,96.130760192871
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,345.639434814453,694.393920898438,3.0,0.489229470491409,11.8500003814697,439.973937988281,48.3455238342285,23.7912940979004,8.78825092315674,0.0,3.6928,0.0,45.6854248046875,1.0,0.519709348678589,1.0,0.570058226585388,0.217899993062019,0.272582799196243,67.8675308227539,0.0,0.545248508453369,4.93019866943359,4.0,0.63360857963562,2.0,50.0582122802734,2.10257887840271,0.0,0.806537806987762,0.239372387528419,199.869964599609,0.0436129868030548,-0.0838342383503914,0.0,0.097555711865425,-0.0622194483876228,1.88694846630096,-254.419982910156,-0.00147466454654932,0.0,2.53965830802917,-24.5542278289795,9.49882793426514,4.0,3.10130476951599,0.908235847949982,0.0137823270633817,5.19697856903076,4.0,0.291330099105835,3.4618022441864,0.0982279554009438,0.0,0.0,1.18478178977966,0.0,0.0196418557316065,2.25419449806213,0.0,1.37216150760651,6.80529308319092,1.23449110984802,0.859252214431763,0.0,4.0,1.11104762554169,3.60972476005554,0.325603753328323,0.104167252779007,17.1175785064697,8.0,0.0,0.1608045399189,3.0,282.0,13.8439826965332,0.0,188.549560546875,240.009918212891,0.36639142036438,1.93584454059601,12.9783744812012,2.33699989318848,0.0,0.115851409733295,0.0,-0.466389745473862,0.170103460550308,689.039978027344,22.0,0.0561312772333622,59.9700012207031,-0.0450115576386452,0.236435204744339,0.0917641595005989,68.0244,0.0488124862313271,1.0,18.8544330596924,3.15774369239807,0.356568723917007,0.0,0.166666666666667,19.5227279663086,1018.98681640625,24.9936656951904,0.810617208480835,3.0,109.030944824219,8.36953830718994,24.8795032501221,2.45000004768372,30.0,0.0,6.80529300567108,-138.788497924805,6.90607595443726,0.0,1294.36608886719,5.70336294174194,1185.32141113281,0.117851130664349,9.66111278533936,18.2150402069092,4.0,59.97,-13.3945627212524,0.0,4.29105091094971,495.451171875,0.00676797889173031,0.597324430942535,3.38411498069763,847.443725585938,0.0,1.85076665878296,15.9949197769165,35.6503105163574,0.0,1.1806515455246,0.0,0.184473738074303,16.0,2.0,70.7602996826172,16.787691116333,145.769470214844
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,168.658462524414,209.799911499023,2.0,0.498905897140503,11.998706817627,104.958572387695,46.5152549743652,17.1730003356934,6.16513395309448,0.0,1.3956,2.0,2.52887272834778,1.0,0.0,0.0,0.0,0.924300014972687,0.542313277721405,6.23495721817017,0.0,0.0,4.77278184890747,0.0,0.500279366970062,5.0,27.4251461029053,0.0,2.0,0.311331003904343,0.28129854798317,168.470092773438,0.0509390272200108,-0.241093024611473,0.0,0.240013495087624,0.153912678360939,0.0,-104.841346740723,-0.0687064453959465,0.0,0.0,-29.3422546386719,4.09024858474731,1.0,0.0,0.91865074634552,0.0152375204488635,2.18091773986816,1.0,0.0,0.858777821063995,0.750482261180878,0.0,0.0,1.97652328014374,0.0,0.0,0.462910056114197,0.0,0.262445330619812,4.0,0.0,0.0,0.0,4.0,0.0,14.8730220794678,0.0,0.186238631606102,3.10546088218689,0.0,0.0,0.0,2.0,24.0,1.98285531997681,0.0,56.8595848083496,35.3845329284668,0.499720633029938,6.99708938598633,5.78950881958008,0.833999991416931,0.0,0.451064944267273,0.0,-0.310983270406723,0.0,44.0299987792969,2.0,0.0,9.22999954223633,-0.0870358049869537,0.0,0.0813492238521576,22.525,0.0,0.0,21.1999759674072,0.671540558338165,0.228879481554031,0.0,0.5,8.56765842437744,131.628326416016,8.86397171020508,0.0,1.0,56.7960777282715,0.5,5.90347480773926,1.35000002384186,9.0,0.0,4.0,-35.3450088500977,1.35355341434479,0.0,94.4086608886719,0.70710676908493,58.8737564086914,0.0,0.0,8.71275329589844,4.0,9.23,-9.89211177825928,0.0,0.353553384542465,309.703399658203,0.145248964428902,0.727135062217712,0.0,22.8639373779297,2.0,0.0,34.9701538085938,11.3491716384888,0.0,0.0,0.0,0.216245055198669,0.0,0.0,22.2912998199463,7.12882804870605,0.18837283551693
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,243.671844482422,385.916229248047,2.0,0.442706614732742,11.8500003814697,257.959350585938,48.464427947998,21.9655227661133,8.39600563049316,0.0,-0.3149,0.0,10.2521553039551,0.0,0.260300755500793,0.0,0.250304788351059,-1.70729994773865,0.258414387702942,19.8628616333008,3.0,0.180872112512589,4.60374212265015,1.0,0.668433487415314,4.0,92.9642105102539,1.0,0.0,0.707626521587372,0.230345711112022,120.86979675293,0.0602551773190498,-0.109142914414406,1.0,0.230724766850471,0.0139139862731099,1.08925569057465,-127.956901550293,0.0307378731667995,0.0,1.33925569057465,-26.4989051818848,5.24221324920654,4.0,1.37377345561981,0.744983315467834,-0.128197506070137,2.75321388244629,4.0,0.134364366531372,1.70935046672821,0.198705971240997,0.0,0.0,1.20514059066772,0.0,0.0170103460550308,1.07360363006592,0.0,0.586622178554535,4.0,0.0,0.307913690805435,1.0,2.28571438789368,0.0,10.0381517410278,0.0854465588927269,0.244296982884407,7.20131826400757,4.0,0.0,0.034988209605217,2.0,90.0,5.37845611572266,1.0,88.8285293579102,94.0369186401367,0.331566512584686,0.696574330329895,8.0073471069336,-1.71599996089935,0.0,0.292774260044098,0.0,-0.351007640361786,0.102062076330185,199.039993286133,11.0,0.0248451996594667,68.0100021362305,-0.072691023349762,0.0589255653321743,0.255016714334488,35.8906,0.0124225998297334,0.200000002980232,11.8544330596924,1.53008806705475,0.310153275728226,0.0,0.2,11.1906356811523,460.870361328125,13.5502986907959,0.402368932962418,4.0,44.0620765686035,3.30192732810974,12.8823909759521,1.67999994754791,17.0,0.0,4.0,-46.6456184387207,3.78362226486206,1.0,546.823059082031,3.09851837158203,455.392456054688,0.117851130664349,4.29827976226807,8.49511051177979,2.28571428571429,68.01,-9.65995502471924,0.0,2.03653573989868,271.577423095703,0.0406556501984596,0.563728034496307,1.41711032390594,253.048461914062,0.0,0.569035589694977,15.9949178695679,19.3295516967773,1.0,0.319035589694977,0.0,0.212473332881927,10.0,0.0,38.8917999267578,8.61044883728027,122.802040100098
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,585.135986328125,1261.28771972656,8.0,0.340588361024857,11.9932527542114,945.684997558594,43.4604911804199,29.7285938262939,12.8652935028076,0.0,4.579,0.0,139.642044067383,1.0,1.40484130382538,3.0,1.96607422828674,3.6470000743866,0.212925404310226,340.178314208984,0.0,2.39179992675781,5.54172658920288,4.0,0.749777317047119,6.0,15.5479879379272,6.53404712677002,3.0,1.21177494525909,0.246040821075439,195.27702331543,0.0380934104323387,-0.140002518892288,0.0,0.0467898212373257,-0.0517990402877331,2.9704258441925,-315.602783203125,0.134300261735916,0.0,5.04136896133423,-13.7318983078003,17.0596866607666,1.0,7.260573387146,0.98007720708847,-0.0798024237155914,9.9068489074707,1.0,0.78515750169754,7.11527252197266,0.458354711532593,0.0,0.0,1.28851413726807,0.0,0.0932265371084213,4.7902660369873,0.454280138015747,3.34842014312744,12.0,6.99716281890869,2.30556273460388,2.0,6.76000022888184,2.81658959388733,2.21937775611877,1.23510336875916,0.0761179253458977,25.2158641815186,14.0,0.0,0.767329394817352,8.0,644.0,17.9985466003418,5.0,456.647766113281,738.024841308594,0.250222682952881,0.423785328865051,23.2005825042725,6.34200000762939,0.0,1.79713726043701,0.0,-0.404404819011688,0.287457466125488,2725.02001953125,41.0,0.0919278040528297,12.4700002670288,-0.0175956804305315,0.22488921880722,0.0199227668344975,120.8397,0.0573041327297688,0.0,29.1344566345215,5.42018127441406,0.28533399105072,0.0,0.266666666666667,31.1627388000488,2396.72265625,40.1624603271484,1.35956633090973,1.0,152.396743774414,28.786205291748,42.2176513671875,4.09999990463257,57.0,0.0,12.0,-246.300521850586,11.5511894226074,0.0,3232.0029296875,9.24487113952637,3515.61865234375,0.224513411521912,29.4478054046631,44.1624603271484,6.76,13.67,-10.716552734375,1.0,7.76180648803711,764.865051269531,0.0712701007723808,0.489571094512939,6.39319515228271,3506.79736328125,0.0,4.03773736953735,15.9949216842651,66.9990005493164,0.0,3.02909231185913,1.0,0.214951232075691,21.0,0.0,132.098602294922,35.5990028381348,389.858978271484
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,202.604293823242,1.0,0.500006318092346,11.998706817627,0.0,33.7673797607422,0.0,12.6744661331177,0.0,3.7268,6.0,4.14621496200562,0.0,6.56038331985474,0.0,2.47959184646606,3.37639999389648,0.16666667163372,9.29256248474121,0.0,0.0,8.03598403930664,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.292480915784836,305.882202148438,0.0,-0.109680347144604,0.0,0.5,-0.146240457892418,4.5,-202.604293823242,0.109680347144604,0.0,1.5,-33.7673797607422,7.80336046218872,0.0,0.0,1.0,0.0,3.65168023109436,0.0,3.38643431663513,5.55798292160034,0.500005602836609,0.728931486606598,0.0,1.88407158851624,0.0,3.7193877696991,2.89285707473755,0.0,0.0,1.75,0.0,0.0,0.0,2.22222232818604,0.0,8.5507173538208,0.0,0.357137441635132,3.56459021568298,0.0,0.0,0.0,1.0,34.0,1.53310132026672,0.0,0.0,0.0,1.0,0.0,0.0,3.88199996948242,0.0,1.01574110984802,0.0,-0.662360489368439,0.0,7.05999994277954,9.0,0.0,0.0,-0.110393412411213,0.0,0.0,40.58,0.0,0.0,54.2765197753906,1.01574778556824,0.0725689083337784,0.0,0.142857142857143,18.7104244232178,771.783020019531,69.986946105957,2.5,0.0,93.5639266967773,0.0,78.4147796630859,1.01999998092651,8.0,0.5,1.75,-61.9730491638184,4.5,0.0,998.993408203125,2.25,581.665893554688,2.25,0.0,0.0,2.22222222222222,0.0,-10.3288412094116,0.0,0.0,305.882202148438,0.284953147172928,0.88405966758728,0.0,0.0,6.0,0.0,34.9739570617676,16.6000003814697,0.0,0.0,0.0,0.284954994916916,0.0,0.0,41.8779983520508,2.51999998092651,-305.882202148438
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,252.261352539062,627.109313964844,3.0,0.524190604686737,11.9989995956421,344.610412597656,48.8860626220703,23.0380401611328,10.1661405563354,0.0,2.5271,0.0,25.2472438812256,0.0,0.784009456634521,0.0,0.959335803985596,-0.47189998626709,0.20823435485363,49.7719383239746,0.0,0.891325294971466,3.58039736747742,2.0,0.54952210187912,2.0,27.479118347168,2.18224716186523,1.0,0.750693917274475,0.174915611743927,206.794509887695,0.0501857027411461,-0.098772220313549,2.0,0.104883171617985,0.037061370909214,2.42793583869934,-282.498870849609,-0.0191033855080605,0.0,3.05008983612061,-25.8480243682861,8.89976978302002,5.0,3.25661945343018,0.940139949321747,0.00737108942121267,5.25416564941406,4.0,0.396617084741592,3.84432291984558,0.299621671438217,0.0,0.111111111938953,1.34104406833649,0.0,0.0339391753077507,2.77505731582642,0.0,1.85767018795013,5.55765581130981,0.0,1.09794175624847,0.0,3.02972650527954,0.0,0.509039640426636,0.638539612293243,0.191225305199623,10.7365942001343,4.0,0.0,0.343377232551575,3.0,252.0,7.68467426300049,1.0,115.802047729492,158.195434570312,0.450477868318558,2.81908011436462,10.5757474899292,2.20499992370605,0.117851130664349,0.794987857341766,0.079056940972805,-0.61539101600647,0.234708055853844,601.070007324219,21.0,0.106834717094898,125.0,-0.0563069246709347,0.323895931243896,0.0598600767552853,64.1821,0.114541046321392,0.5,25.1166439056396,2.25693202018738,0.286809504032135,0.288675129413605,0.176470588235294,22.4712314605713,1167.0078125,31.5262813568115,1.03745746612549,3.0,94.9302291870117,4.25141477584839,27.4687175750732,1.67999994754791,28.0,0.0,5.55765595463138,-129.682754516602,6.76628255844116,2.0,1560.53942871094,5.58511114120483,1306.734375,0.25,9.28654956817627,22.6650505065918,3.02972651605232,125.0,-11.865686416626,1.0,4.19562721252441,431.576751708984,0.0740446969866753,0.517231822013855,2.9540581703186,1036.8095703125,0.0,2.15935635566711,31.9720726013184,32.7455177307129,1.0,1.43055689334869,0.0,0.210209310054779,9.0,0.0,19.2633991241455,15.9944839477539,45.4668388366699
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,328.71337890625,754.498107910156,1.0,0.559332489967346,11.8500003814697,491.515197753906,63.0047035217285,30.1909275054932,10.0137023925781,0.0,1.6824,0.0,32.3718719482422,0.0,0.936467051506042,0.0,0.945904433727264,-2.37120008468628,0.201304972171783,59.3121757507324,0.0,1.09223628044128,5.88872241973877,6.0,0.651446521282196,0.0,98.135498046875,5.26933193206787,0.0,0.974088370800018,0.0679397881031036,175.876571655273,0.0598325952887535,-0.0140925543382764,0.0,0.0829052925109863,-0.0334786921739578,3.11453151702881,-262.98291015625,0.0145832905545831,0.0,3.48781371116638,-32.813777923584,8.77350234985352,4.0,4.9586329460144,0.805514335632324,0.00270501663908362,4.88076829910278,4.0,0.5,3.6873927116394,0.52798193693161,0.0,0.0,1.67162096500397,0.0,0.0833333358168602,2.50690865516663,0.0,1.50863575935364,5.10416650772095,0.0,1.04163086414337,0.0,2.83111119270325,0.0,4.2866096496582,0.531730711460114,0.151954084634781,14.1475620269775,6.0,0.0,0.264090657234192,1.0,230.0,11.4082775115967,2.0,165.865463256836,248.013626098633,0.348553448915482,1.30583274364471,15.2340383529663,-0.582000017166138,0.0,0.500986218452454,0.0,-0.521181464195251,0.136082768440247,721.039978027344,24.0,0.0481125228106976,104.080001831055,-0.0650305822491646,0.350732952356339,0.194485649466515,69.5276,0.0796118155121803,0.0,17.4399528503418,2.23829793930054,0.354783236980438,0.0,0.0588235294117647,17.6647415161133,1207.34753417969,25.3294811248779,1.27614235877991,4.0,88.7455444335938,5.46963167190552,26.0494575500488,2.33999991416931,30.0,0.0,5.10416666666667,-132.698532104492,7.05539989471436,0.0,1646.71838378906,5.94414329528809,1566.87707519531,0.416666656732559,15.0080585479736,16.9971122741699,2.83111111111111,104.08,-16.557502746582,0.0,4.03467750549316,406.454437255859,0.0354114882647991,0.584306597709656,3.39886808395386,1076.45288085938,0.0,2.18593811988831,14.0060987472534,34.8551025390625,0.0,1.32471287250519,0.0,0.15821085870266,16.0,0.0,73.6706008911133,12.6648979187012,152.836807250977
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,24.4682941436768,78.888313293457,0.0,0.400000005960464,11.9998188018799,8.3062391281128,25.7896118164062,2.46026206016541,9.64176177978516,0.0,2.1425,2.0,1.46457898616791,0.0,0.0,0.0,0.0,1.82099997997284,0.36738058924675,3.91279029846191,0.0,0.0,6.52099990844727,0.0,0.105291128158569,3.0,0.377383828163147,0.0,0.0,0.0357431247830391,0.129209727048874,207.918746948242,0.010586915537715,-0.09635528922081,0.0,0.710292398929596,0.031750425696373,0.0,-70.5820693969727,0.0,0.0,0.0,-23.3293495178223,4.80909824371338,0.0,0.0,0.998376071453094,0.0,2.4432008266449,0.0,1.4578629732132,3.31373596191406,0.403909802436829,0.0,0.0,1.1469920873642,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,24.4497299194336,0.0,0.27433830499649,2.12405514717102,0.0,0.0,0.0,0.0,9.0,0.834335446357727,0.0,5.68611478805542,1.9302624464035,0.894708871841431,0.268052846193314,0.571732997894287,2.41199994087219,0.0,0.479559868574142,0.0,-0.303726375102997,0.0,4.03000020980835,0.0,0.0,0.0,-0.100390061736107,0.0,0.00162394519429654,24.421,0.0,0.0,62.6835975646973,0.810159802436829,0.0446023270487785,0.0,0.0,12.5561504364014,194.132553100586,47.9866561889648,0.577350258827209,0.0,48.3176231384277,0.0,0.0,1.24000000953674,5.0,0.0,1.33333333333333,-16.4023590087891,1.73205077648163,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.42143869400024,0.0,0.0,232.009658813477,0.225775614380836,0.343082278966904,0.0,0.0,3.0,0.0,78.9185180664062,9.83679294586182,0.0,0.0,0.0,0.381421267986298,0.0,0.0,24.172700881958,3.22320699691772,-183.450454711914
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,214.740753173828,291.998016357422,2.0,0.427003592252731,11.9989995956421,166.766006469727,32.1781539916992,13.078667640686,7.89644336700439,0.0,2.1266,0.0,12.2520742416382,1.0,0.347062289714813,1.0,0.409329682588577,-0.0983999967575073,0.445908278226852,21.4906349182129,0.0,0.345112711191177,3.60853624343872,2.0,0.571120321750641,2.0,12.2459115982056,1.0,0.0,0.443527609109879,0.21725906431675,161.258407592773,0.0347837693989277,-0.0755610838532448,2.0,0.201315388083458,-0.0506919026374817,1.48758697509766,-125.232025146484,-0.027259599417448,0.0,2.22699189186096,-19.0994853973389,5.98135948181152,3.0,2.58764219284058,0.967431008815765,0.091019794344902,3.02847790718079,1.0,0.160743087530136,1.92895865440369,0.216251164674759,0.0,0.0,1.14395499229431,0.5,0.0259728021919727,1.28186655044556,0.0,0.780607521533966,4.13265323638916,1.01626551151276,0.431488394737244,0.0,2.21453285217285,0.81649661064148,5.46055316925049,0.127702206373215,0.189124897122383,6.91681241989136,4.0,0.0,0.0480379872024059,2.0,89.0,3.99641823768616,0.0,80.7423400878906,62.7038764953613,0.428879678249359,0.797718286514282,4.91756772994995,2.23900008201599,0.0,0.214717879891396,0.0,-0.333064645528793,0.0833333358168602,214.039993286133,14.0,0.0277777779847383,43.3699989318848,-0.0507966168224812,0.107038088142872,0.0325689874589443,41.816,0.0237628296017647,0.0,13.6833953857422,2.70567655563354,0.183337405323982,0.0,0.181818181818182,12.9373016357422,477.553131103516,16.4352073669434,0.636082768440247,0.0,60.6330223083496,3.96540641784668,16.8783874511719,1.78999996185303,18.0,0.0,4.13265306122449,-47.0871353149414,4.36065673828125,0.0,597.202575683594,3.34855341911316,534.106994628906,0.20412415266037,4.29827976226807,14.5417680740356,2.21453287197232,55.05,-7.18139028549194,0.0,2.62088251113892,363.753234863281,0.0310428943485022,0.500700235366821,1.79927670955658,316.810821533203,0.0,0.702221035957336,16.0169315338135,20.4935512542725,0.0,0.34432190656662,0.0,0.391173899173737,10.0,0.0,10.2016000747681,10.8244485855103,53.482349395752
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,252.998046875,281.921234130859,1.0,0.441991031169891,11.9935121536255,212.245498657227,31.218620300293,18.2648448944092,7.8891978263855,0.0,1.2774,0.0,10.9264860153198,1.0,0.291233360767365,1.0,0.317625373601913,-0.291900008916855,0.413690388202667,18.6370239257812,0.0,0.233439296483994,4.79683923721313,2.0,0.75285392999649,2.0,32.8618850708008,1.0,0.0,0.631585299968719,0.170042678713799,83.0539321899414,0.0543512515723705,-0.089079923927784,0.0,0.148024991154671,-0.0266305580735207,1.06903564929962,-69.6757278442383,0.0456021428108215,0.0,1.40829122066498,-12.9537744522095,5.29499959945679,2.0,1.30473780632019,0.902211904525757,-0.0151315554976463,2.72839784622192,2.0,0.142258897423744,1.74195027351379,0.124362111091614,0.0,0.0,1.08294761180878,0.0,0.0196418557316065,1.13892531394958,0.0,0.666426181793213,3.23966932296753,1.01626551151276,0.342146188020706,0.0,1.70414197444916,0.81649661064148,5.43124055862427,0.0970777943730354,0.092901661992073,6.68799114227295,4.0,0.0,0.0292277447879314,1.0,67.0,4.05665826797485,0.0,85.0205001831055,71.3255233764648,0.247146084904671,3.81820225715637,6.13793754577637,0.564000010490417,0.0,0.0995612218976021,0.0,-0.207336157560349,0.0833333358168602,252.020004272461,10.0,0.0277777779847383,35.25,-0.0385469347238541,0.142258897423744,0.0977881029248238,37.4064,0.027377737686038,0.0,10.1344566345215,2.53177189826965,0.204918891191483,0.0,0.111111111111111,9.8303689956665,434.580871582031,11.9965543746948,0.402368932962418,1.0,27.9104385375977,3.96540641784668,11.5500202178955,2.00999999046326,18.0,0.0,3.2396694214876,-23.4146671295166,3.43006896972656,0.0,524.978576660156,2.81349611282349,423.533020019531,0.117851130664349,4.29827976226807,5.66446256637573,1.70414201183432,35.25,-4.35314178466797,0.0,1.99955224990845,303.190093994141,0.0148865655064583,0.516594529151917,1.20977282524109,171.696548461914,0.0,0.469913214445114,15.9949169158936,20.2231369018555,0.0,0.176776692271233,0.0,0.378554910421371,8.0,0.0,41.1491012573242,11.0948629379272,169.944122314453
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,205.288970947266,462.265441894531,2.0,0.478689193725586,11.996319770813,259.115753173828,56.4709358215332,24.5103969573975,8.10157012939453,0.0,-0.6643,0.0,11.3772392272949,0.0,0.364555716514587,0.0,0.320082038640976,-0.494700014591217,0.259614020586014,19.9868202209473,1.0,0.260942578315735,4.09343147277832,2.0,0.560534596443176,2.0,140.731857299805,1.31037068367004,0.0,0.707506835460663,0.209689497947693,160.948867797852,0.0669248104095459,-0.110353417694569,1.0,0.230241656303406,0.0144127625972033,1.53323936462402,-203.149673461914,0.00728851510211825,1.0,1.58155786991119,-31.9605388641357,5.74221324920654,3.0,1.48758697509766,0.615736424922943,0.00552301481366158,3.0377733707428,4.0,0.212310209870338,2.02684044837952,0.268350660800934,0.0,0.0,1.2490496635437,0.0,0.0152145158499479,1.29851746559143,0.0,0.709029912948608,4.13265323638916,0.0,0.423959404230118,1.0,2.5,0.0,7.29739713668823,0.184192270040512,0.309630632400513,8.39995193481445,4.0,0.0,0.0603795535862446,2.0,113.0,6.70872211456299,1.0,75.1845932006836,94.8979949951172,0.439465403556824,1.94777238368988,8.97663497924805,-0.572000026702881,0.0,0.0186824221163988,0.0,-0.554693281650543,0.0833333358168602,251.039993286133,13.0,0.0277777779847383,75.3499984741211,-0.08726716786623,0.107038088142872,0.384263575077057,39.2691,0.0277777779847383,0.0,13.2689142227173,1.67254757881165,0.348996460437775,0.0,0.181818181818182,12.190357208252,546.307800292969,15.9372091293335,0.70412415266037,4.0,58.9455642700195,3.30192732810974,14.9931087493896,1.78999996185303,19.0,0.0,4.13265306122449,-74.4011001586914,4.43307065963745,1.0,676.005126953125,3.41157078742981,573.9990234375,0.16666667163372,7.06555128097534,9.82692337036133,2.5,78.18,-11.7051582336426,0.0,2.26314687728882,225.505981445312,0.002224110532552,0.502009868621826,1.55943465232849,307.674743652344,0.0,1.06115663051605,15.9982604980469,21.4583435058594,0.0,0.582466721534729,0.0,0.199113950133324,11.0,0.0,44.8667984008789,8.3836555480957,44.3401107788086
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,13.7430610656738,112.109718322754,0.0,0.440622121095657,11.999472618103,5.15035343170166,31.890193939209,5.15035343170166,10.4394407272339,0.0,2.5529,4.0,1.9851222038269,0.0,0.0,0.0,0.0,3.58459997177124,0.25,4.96375274658203,0.0,0.0,6.91758489608765,0.0,0.0459402948617935,4.0,13.7430610656738,0.0,0.0,0.0172165986150503,0.175556600093842,285.407409667969,0.0172165986150503,-0.140445277094841,0.0,1.0,0.0526669770479202,0.0,-106.959365844727,0.0,0.0,0.0,-26.7398414611816,5.03557348251343,0.0,0.0,0.954059720039368,0.0,2.26778674125671,0.0,2.91572594642639,3.85714292526245,0.475318491458893,0.826530635356903,0.0,1.5863926410675,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,18.6903820037842,0.0,0.399312883615494,2.44036197662354,0.0,0.0,0.0,0.0,12.0,0.813475370407104,0.0,4.11124324798584,1.54073059558868,0.954059720039368,13.7430610656738,1.54073059558868,2.86400008201599,0.0,0.813430368900299,0.0,-0.357543706893921,0.0,4.03999996185303,0.0,0.0,0.0,-0.0893859267234802,0.0,0.0459402948617935,26.143,0.0,0.0,35.8510131835938,0.813456177711487,6.57484633848071e-06,0.0,0.0,11.8069496154785,288.931091308594,52.2765197753906,2.0,0.0,85.3797607421875,0.0,0.0,1.12999999523163,5.0,0.5,1.0,-31.9969444274902,3.0,0.0,287.442962646484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-7.99923610687256,0.0,0.0,285.407409667969,0.333323657512665,0.670452058315277,0.0,0.0,4.0,0.0,34.9720077514648,10.4799995422363,0.0,0.0,0.0,0.333334237337112,0.0,0.0,26.8490009307861,1.67999994754791,-271.664337158203
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,204.203659057617,187.104156494141,0.0,0.687775790691376,11.9969358444214,153.547988891602,28.8982830047607,12.1202011108398,5.4162769317627,0.0,0.0332,0.0,3.83652901649475,2.0,0.0,0.0,0.0,-0.261799991130829,0.5,8.65219306945801,0.0,0.0,5.14009809494019,0.0,0.820655167102814,0.0,44.6263809204102,0.0,4.0,0.617079794406891,0.363465756177902,44.6263809204102,0.0487087555229664,-0.181732878088951,0.0,0.093886747956276,-0.181732878088951,0.0,-33.5561637878418,0.181732878088951,0.0,0.0,-16.7780818939209,3.6449236869812,2.0,0.0,0.820655167102814,0.0,2.15470051765442,2.0,0.0,1.22474491596222,0.314731448888779,0.0,0.0,1.67118918895721,0.0,0.0,0.744016945362091,0.0,0.439826399087906,2.22222232818604,0.0,0.25,0.0,1.33333337306976,0.0,11.1637153625488,0.0,0.0921870470046997,3.58821415901184,0.0,0.0,0.0,0.0,36.0,1.92968153953552,0.0,50.8120002746582,38.2073516845703,0.179344832897186,0.248019367456436,3.01587009429932,-0.379999995231628,0.0,0.60212504863739,0.0,-0.134855762124062,0.125,166.020004272461,3.0,0.0416666679084301,18.4599990844727,-0.0674278810620308,0.0,0.179344832897186,21.638,0.0,0.0,7.54893827438354,1.05640745162964,0.153337463736534,0.0,0.0,7.32836771011353,169.141845703125,7.32836771011353,0.0,2.0,11.1043834686279,3.30192732810974,3.77446913719177,1.67999994754791,14.0,0.0,2.22222222222222,-8.34978103637695,2.12132024765015,0.0,169.141845703125,1.5,84.6071166992188,0.0,0.0,0.0,1.33333333333333,18.46,-4.17489051818848,0.0,1.06066012382507,204.203659057617,0.167806342244148,0.668681919574738,0.75,0.0,0.0,0.0,15.9977836608887,13.978343963623,1.0,0.0,0.0,0.29441037774086,0.0,0.0,22.0869998931885,12.5776557922363,159.577270507812
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,420.106781005859,1170.18017578125,0.0,0.457394987344742,11.9966630935669,811.814819335938,69.989631652832,24.3609046936035,10.3780612945557,0.0,3.5796,0.0,56.2645950317383,1.0,0.95694124698639,1.0,1.20248794555664,-0.538999974727631,0.186586499214172,106.613098144531,1.0,1.29132580757141,4.75988578796387,4.0,0.693751990795135,0.0,182.219619750977,6.85050106048584,6.0,1.34060704708099,0.50238025188446,185.450805664062,0.0402288809418678,-0.221480742096901,2.0,0.152121692895889,0.0566688515245914,2.97902989387512,-358.365325927734,-0.0251564923673868,2.0,4.71232175827026,-45.6287269592285,13.2485637664795,5.0,6.54292392730713,0.699087917804718,-0.237091109156609,7.9229507446289,5.0,0.593818306922913,5.86755847930908,0.397523015737534,0.0,0.0,1.29269349575043,0.961124539375305,0.0514953620731831,3.8482723236084,0.0,2.60223650932312,9.474609375,1.96161246299744,1.63662099838257,2.0,6.09418296813965,1.85735380649567,6.45623254776001,1.02842080593109,0.310205578804016,14.7728338241577,2.0,0.0,0.607528865337372,0.0,394.0,8.90025520324707,2.0,254.398864746094,491.600616455078,0.306248009204865,0.0,14.7519311904907,2.46499991416931,0.0,0.785790920257568,0.0,-0.591793954372406,0.0555555559694767,1610.05004882812,35.0,0.020833333954215,,-0.075349934399128,0.182469829916954,0.300912111997604,86.3921,0.0410786978900433,0.0,26.8723449707031,5.08678722381592,0.20185586810112,0.0,0.0,25.9925518035889,1596.63195800781,36.0953903198242,1.60959541797638,3.0,112.301147460938,12.6179504394531,39.317195892334,2.89000010490417,45.0,0.0,9.474609375,-217.010848999023,9.87381267547607,0.0,2070.67895507812,7.36281681060791,2223.32202148438,0.248005643486977,19.1938896179199,43.0879402160645,6.09418282548476,83.83,-27.6308212280273,7.0,6.05602502822876,423.337982177734,0.0531916171312332,0.437775433063507,4.41576480865479,2203.03784179688,0.0,3.05402445793152,15.9997510910034,50.359447479248,1.0,2.03116941452026,0.0,0.34433388710022,13.0,0.0,85.2645034790039,27.8825531005859,234.655990600586
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,211.338989257812,537.904418945312,1.0,0.492824405431747,11.9985237121582,239.934051513672,50.9188270568848,18.8195552825928,10.3384552001953,0.0,3.8248,2.0,23.9877910614014,0.0,1.29506874084473,0.0,1.27869057655334,0.759599983692169,0.264956295490265,37.3417091369629,0.0,1.53364551067352,6.11198806762695,6.0,0.446053296327591,0.0,39.8196868896484,5.26933193206787,0.0,0.506406188011169,0.0893483683466911,262.458618164062,0.0397206619381905,-0.0188184101134539,0.0,0.10936301201582,-0.0431985817849636,3.11453151702881,-297.970397949219,0.0187403708696365,0.0,3.48781371116638,-32.0992698669434,9.88658905029297,2.0,4.9586329460144,0.915956318378448,0.00408648420125246,5.43731164932251,2.0,0.660660147666931,4.28698444366455,0.301152884960175,0.0,0.0,1.33278095722198,0.0,0.136886715888977,2.98888921737671,0.0,1.7744802236557,5.10416650772095,0.0,1.23432004451752,0.0,2.83111119270325,0.0,5.32206010818481,0.65843939781189,0.136612713336945,13.1261234283447,6.0,0.0,0.351151168346405,1.0,230.0,10.9341974258423,2.0,100.131912231445,113.680183410645,0.553946673870087,3.27093935012817,8.91666126251221,1.55599999427795,0.0,0.0095461243763566,0.0,-0.628898024559021,0.136082768440247,489.040008544922,24.0,0.0481125228106976,52.0400009155273,-0.0677489042282104,0.350732952356339,0.0840436592698097,70.7228,0.106388509273529,0.0,32.1454849243164,2.18238043785095,0.374757766723633,0.0,0.0588235294117647,21.2358455657959,1333.83264160156,32.4716911315918,1.27614235877991,2.0,124.352279663086,5.46963167190552,37.3562355041504,2.33999991416931,26.0,0.0,5.10416666666667,-141.177658081055,7.05539989471436,0.0,1811.68762207031,5.94414329528809,1717.30029296875,0.416666656732559,15.0080585479736,24.1393203735352,2.83111111111111,52.04,-15.2085580825806,0.0,4.03467750549316,433.977935791016,0.000727261474821717,0.53880363702774,3.39886808395386,1185.3466796875,2.0,2.18593811988831,34.970157623291,34.3479309082031,0.0,1.32471287250519,0.0,0.166262373328209,14.0,0.0,76.0034027099609,10.4520702362061,-51.1196365356445
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,367.582702636719,555.121643066406,0.0,0.505091190338135,11.994402885437,480.750885009766,32.4747314453125,18.6196784973145,10.248104095459,0.0,1.6035,0.0,23.3386287689209,0.0,1.55711317062378,1.0,2.4375958442688,-0.810400009155273,0.225942447781563,48.2203903198242,1.0,3.32194495201111,5.57931518554688,0.0,0.866028010845184,0.0,46.3286743164062,4.32963848114014,5.0,1.13265323638916,0.229020684957504,56.8639717102051,0.0438681244850159,-0.166849657893181,0.0,0.143753379583359,0.0874186158180237,2.64564681053162,-74.3707580566406,-0.0502743944525719,0.0,4.39823865890503,-13.855052947998,9.29214859008789,2.0,6.58242130279541,0.890849232673645,0.00845868326723576,6.112717628479,3.0,0.696422219276428,5.18173933029175,0.480307757854462,0.0,0.25,1.49404573440552,0.0,0.139915004372597,4.12279510498047,0.0,3.3086109161377,3.78559994697571,1.34123075008392,2.57244825363159,1.0,1.6457142829895,1.74706780910492,0.479127943515778,1.60819208621979,0.109662301838398,9.6270694732666,0.0,0.0,1.0239018201828,0.0,179.0,6.31284809112549,0.0,156.019256591797,204.053115844727,0.133972004055977,3.3136842250824,7.90306091308594,1.15900003910065,0.078567422926426,1.08303356170654,0.0430331490933895,-0.175218150019646,0.348110347986221,1159.0400390625,24.0,0.20159113407135,53.7000007629395,-0.032642625272274,0.713029801845551,0.109150752425194,57.6404,0.365496009588242,0.333333343267441,16.4399528503418,2.23118805885315,0.241804480552673,1.0,0.0,18.3294811248779,1327.65844726562,27.5756320953369,1.09929239749908,4.0,24.1357231140137,3.50243234634399,26.5203971862793,2.23000001907349,35.0,0.0,3.7856,-31.5664215087891,6.81375741958618,2.0,1949.24035644531,5.91291666030884,1782.12927246094,0.275377541780472,9.28120708465576,19.3570995330811,1.64571428571429,56.94,-5.88073110580444,5.0,5.11854648590088,378.118011474609,0.11249877512455,0.508646786212921,4.41153478622437,1265.52514648438,0.0,3.02995777130127,14.0089273452759,37.0958595275879,3.0,2.10218954086304,1.0,0.231761917471886,3.0,0.0,52.7211990356445,25.1641407012939,310.718719482422
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,292.232269287109,481.907073974609,0.0,0.526164591312408,11.8500003814697,254.849609375,30.8382930755615,18.1640510559082,11.0158023834229,0.0,6.2994,0.0,48.7091407775879,0.0,1.53096485137939,0.0,2.2973108291626,3.58100008964539,0.0701382607221603,66.4657974243164,0.0,3.02507972717285,7.11308526992798,0.0,0.528835594654083,0.0,0.0,10.8080863952637,0.0,0.461186438798904,0.0,260.363372802734,0.0328704193234444,0.0,0.0,0.0722237750887871,0.0,3.57441663742065,-227.05744934082,0.0,0.0,6.39748668670654,-12.674241065979,12.0829038619995,0.0,10.0420055389404,1.0,0.0,7.63076829910278,0.0,0.622008442878723,5.8678765296936,0.50870943069458,0.0,0.0,1.57890379428864,0.0,0.137891709804535,4.60851097106934,0.0,3.50982856750488,5.81717443466187,0.0,2.68677544593811,0.0,2.42346930503845,0.0,1.22860479354858,1.63824319839478,0.123717434704304,17.7565479278564,14.0,0.0,1.10563778877258,0.0,424.0,14.3659524917603,8.0,161.486267089844,140.82878112793,0.471164375543594,0.552817285060883,10.0373754501343,6.65000009536743,0.0,2.29557804232172e-06,0.0,-0.410892575979233,0.333333343267441,1138.0,41.0,0.118055552244186,0.0,-0.0229358337819576,0.671063303947449,0.0,96.466,0.20096743106842,0.0,22.0,3.39059329032898,0.356788218021393,0.0,0.0,26.0,2262.54956054688,38.0,1.21099770069122,0.0,143.875671386719,21.8347644805908,41.0,3.88000011444092,36.0,0.0,5.81717451523546,-125.47095489502,9.89075660705566,0.0,3371.4052734375,9.21295356750488,3563.28051757812,0.383276641368866,33.9523429870605,34.0,2.4234693877551,0.0,-7.00373077392578,0.0,8.31940746307373,552.595642089844,1.29280650185137e-07,0.544029772281647,7.57893037796021,2865.00317382812,0.0,5.48903322219849,12.1503047943115,48.055103302002,0.0,4.40065336227417,0.0,0.190948888659477,22.0,0.0,103.743797302246,15.3048982620239,31.8688716888428
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,25.5639896392822,74.8467407226562,0.0,0.400000005960464,11.9998188018799,8.14190769195557,24.5379390716553,2.46656847000122,10.7978801727295,0.0,2.2986,1.0,1.55374360084534,0.0,0.0,0.0,0.0,2.02480006217957,0.406662255525589,4.0942530632019,0.0,0.0,7.10049629211426,0.0,0.108781062066555,3.0,0.56607574224472,0.0,0.0,0.0346458181738853,0.113729648292065,209.440063476562,0.0104958554729819,-0.084744393825531,0.0,0.706184029579163,0.0278795715421438,0.0,-66.704833984375,0.0,0.0,0.0,-22.0713691711426,5.6391658782959,0.0,0.0,0.997591197490692,0.0,2.92244052886963,0.0,2.5250928401947,4.79835081100464,0.41874435544014,0.0,0.0,1.37102842330933,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,26.4916324615479,0.0,0.259139686822891,2.18146896362305,0.0,0.0,0.0,0.0,9.0,0.867635607719421,0.0,6.00764131546021,1.91338133811951,0.891218960285187,0.399753630161285,0.57965362071991,2.75,0.0,0.523782789707184,0.0,-0.283845454454422,0.0,4.03000020980835,0.0,0.0,0.0,-0.0939190983772278,0.0,0.00240879133343697,27.495,0.0,0.0,98.2289352416992,0.790050566196442,0.0482974871993065,0.0,0.0,16.2570877075195,242.417053222656,83.5319900512695,0.577350258827209,0.0,49.2192649841309,0.0,0.0,1.24000000953674,5.0,0.0,1.33333333333333,-15.6759061813354,1.73205077648163,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.18686151504517,0.0,0.0,234.43798828125,0.240105554461479,0.552284061908722,0.0,0.0,3.0,0.0,78.91943359375,10.7067928314209,0.0,0.0,0.0,0.362164467573166,0.0,0.0,26.9811992645264,4.09320688247681,-183.876083374023
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,246.155563354492,753.450561523438,0.0,0.536680161952972,11.8999996185303,387.552673339844,71.8564682006836,25.520191192627,10.1118154525757,0.0,1.8732,0.0,27.0404891967773,0.0,1.15068924427032,0.0,1.68299055099487,0.370599985122681,0.22842188179493,45.532398223877,0.0,2.10549235343933,5.49807024002075,6.0,0.514370381832123,0.0,189.124771118164,14.3172817230225,0.0,0.809835970401764,0.366812855005264,232.401458740234,0.0533273778855801,-0.0878835543990135,2.0,0.138346612453461,0.021934911608696,3.76783084869385,-365.897888183594,-0.104478187859058,2.0,7.07157707214355,-46.3362770080566,9.17502498626709,4.0,11.0662279129028,0.604802012443542,-0.156254231929779,5.34349584579468,4.0,0.500499069690704,4.05764627456665,0.262563288211823,0.0,0.0,1.38332605361938,0.0,0.123337551951408,3.02830338478088,0.0,2.20604062080383,4.83555555343628,0.0,1.50037264823914,2.0,1.98347103595734,0.0,5.78962469100952,0.82978481054306,0.252414166927338,11.1605768203735,6.0,0.0,0.478003054857254,0.0,224.0,7.82441663742065,4.0,117.799476623535,185.466049194336,0.485629588365555,4.94272422790527,12.2128658294678,0.206000000238419,0.0,0.309584677219391,0.0,-0.764585793018341,0.17311979830265,478.040008544922,35.0,0.0637375190854073,74.5999984741211,-0.0968249887228012,0.462436646223068,0.395197987556458,63.0786,0.116054050624371,0.0,21.0978755950928,3.02657580375671,0.27580726146698,0.0,0.0,21.3283672332764,1456.04833984375,32.6567344665527,1.35069239139557,2.0,111.217346191406,4.81319952011108,39.6492881774902,2.55999994277954,26.0,0.0,4.83555555555556,-175.103012084961,8.01701831817627,0.0,2170.16137695312,7.26169109344482,2336.44018554688,0.533291578292847,16.0331611633301,38.8624114990234,1.98347107438017,74.6,-22.1745510101318,0.0,6.58201360702515,289.432250976562,0.0277391280978918,0.584082543849945,5.23861265182495,1853.97216796875,0.0,3.45582246780396,15.9979286193848,33.1823425292969,0.0,2.42318892478943,0.0,0.271184533834457,18.0,0.0,70.934196472168,10.6616563796997,13.7541131973267
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,191.810928344727,297.558929443359,1.0,0.376192420721054,11.9966878890991,184.351028442383,63.9225311279297,32.9291076660156,5.16938781738281,0.0,0.074,0.0,2.60067081451416,0.0,0.0,0.0,0.0,-0.300999999046326,0.363286316394806,8.45009517669678,0.0,0.0,3.66973209381104,0.0,0.619544565677643,6.0,160.184753417969,0.0,0.0,0.595449268817902,0.233150854706764,117.788963317871,0.106360204517841,-0.140805423259735,0.0,0.227760478854179,-0.0260395612567663,0.0,-113.207916259766,0.114162385463715,2.0,0.0,-30.9934234619141,2.94355487823486,4.0,0.0,0.482607185840607,-0.0905358642339706,1.23279559612274,4.0,0.0,0.461880207061768,0.388475060462952,0.0,0.0,1.38159501552582,0.0,0.0,0.169946223497391,0.0,0.0596284791827202,5.0,0.0,0.0133333336561918,0.0,5.33333349227905,0.0,12.9428224563599,0.0,0.171854048967361,5.84942388534546,0.0,0.0,0.0,1.0,38.0,5.36464405059814,0.0,59.3846397399902,57.0750541687012,0.380455434322357,10.1274423599243,10.1948480606079,0.667999982833862,0.0,1.35002252932281e-07,0.0,-0.365658789873123,0.0,51.0400009155273,3.0,0.0,65.1800003051758,-0.100107997655869,0.0,0.517392814159393,22.2416,0.0,1.0,8.26891422271729,0.484779626131058,0.437842637300491,0.0,0.2,6.35654258728027,106.382423400879,5.43930244445801,0.0,4.0,36.4674491882324,0.333333343267441,4.10693216323853,1.24000000953674,10.0,0.0,5.0,-35.0491600036621,1.70710682868958,0.0,83.7383422851562,0.95710676908493,58.4049873352051,0.0,0.0,2.66418385505676,5.33333333333333,65.18,-9.59556007385254,0.0,0.5,149.415130615234,2.30795809130768e-08,0.616927564144135,0.25,33.8700866699219,0.0,0.0,15.9982585906982,9.99117183685303,0.0,0.0,0.0,0.0828764736652374,6.0,2.0,19.657600402832,5.69282817840576,74.0219573974609
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,438.290191650391,794.244079589844,4.0,0.382828831672668,11.9933195114136,557.598388671875,41.9877738952637,23.4520778656006,10.0454006195068,0.100000001490116,3.2348,0.0,70.7339553833008,0.0,1.4901270866394,4.0,1.38528668880463,1.85199999809265,0.235096111893654,150.4716796875,0.0,1.30079197883606,6.01162242889404,4.0,0.702049136161804,3.0,46.9766273498535,3.34162521362305,0.0,0.893155813217163,0.196440890431404,186.011108398438,0.0375653170049191,-0.121314816176891,0.0,0.147186368703842,0.0172865353524685,3.62239933013916,-236.645706176758,0.0107605876401067,0.0,4.27267599105835,-18.5356960296631,12.5132293701172,3.0,4.8503532409668,0.924753248691559,-0.00618466874584556,6.62880229949951,3.0,0.8254514336586,5.25760221481323,0.44424831867218,0.0,0.333333343267441,1.42667245864868,0.0,0.19073785841465,3.34475517272949,0.908560276031494,2.01914501190186,7.31985712051392,5.90230369567871,1.24741947650909,1.0,4.25,3.77033662796021,6.95184850692749,0.748991012573242,0.0691192895174026,20.6423854827881,8.0,0.0,0.458151817321777,4.0,377.0,16.5944862365723,2.0,273.625152587891,348.109405517578,0.297950863838196,3.32769727706909,14.6411628723145,2.47399997711182,0.0,1.29235541820526,0.0,-0.379056870937347,0.16666667163372,1384.03002929688,30.0,0.0555555559694767,30.3299999237061,-0.0296903047710657,0.19245009124279,0.0752467215061188,87.4687,0.0526229776442051,0.0,21.079963684082,2.75554418563843,0.352927625179291,0.0,0.19047619047619,22.1632976531982,1531.79089355469,29.9971122741699,1.52578341960907,3.0,116.126983642578,8.69190216064453,31.3294811248779,3.0,41.0,0.0,7.31985731272295,-147.738220214844,8.69686985015869,0.0,2054.35205078125,7.00575113296509,2036.25830078125,0.52578341960907,15.6241292953491,24.9971122741699,4.25,30.33,-11.5718593597412,0.0,5.05976009368896,577.32470703125,0.0626068860292435,0.599595308303833,3.68780708312988,1593.89318847656,0.0,2.66021800041199,14.0095205307007,47.2226524353027,0.0,2.01539397239685,2.0,0.13348962366581,16.0,0.0,93.3126983642578,26.9173469543457,252.279083251953
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,338.082305908203,477.945709228516,3.0,0.34458589553833,11.9962491989136,368.787658691406,36.2216873168945,18.7308444976807,8.43958759307861,0.0,2.6932,0.0,22.7844333648682,1.0,0.300014048814774,2.0,0.388213247060776,0.636699974536896,0.319197446107864,45.2697372436523,1.0,0.347315818071365,4.70232963562012,2.0,0.771609902381897,4.0,71.6388931274414,0.965489387512207,1.0,0.841689109802246,0.27417328953743,100.069549560547,0.0427496656775475,-0.143512085080147,0.0,0.200870364904404,0.00628252327442169,1.07524120807648,-109.158081054688,-0.00526176439598203,1.0,1.62162148952484,-17.4908409118652,7.81918334960938,3.0,1.81219387054443,0.83649754524231,-0.0343243405222893,4.19209384918213,3.0,0.242576986551285,2.58593082427979,0.231892541050911,0.0,0.0,1.12706506252289,0.142857149243355,0.0,1.43862783908844,0.111111111938953,0.970399975776672,5.671875,2.45063710212708,0.568886876106262,1.0,4.15224933624268,1.61887037754059,8.04498672485352,0.235598087310791,0.161129385232925,14.6542453765869,4.0,0.0,0.141670480370522,3.0,171.0,12.9402732849121,0.0,148.131378173828,161.584991455078,0.228390112519264,4.22592449188232,8.20695400238037,1.36000001430511,0.0,0.497464776039124,0.0,-0.249132990837097,0.0833333358168602,520.030029296875,14.0,0.0277777779847383,41.8199996948242,-0.039919588714838,0.117851130664349,0.163502424955368,53.0088,0.0237628296017647,0.0,14.9089260101318,1.21650695800781,0.412279427051544,0.0,0.230769230769231,14.3286466598511,656.833068847656,18.3803901672363,0.81649661064148,2.0,43.8456573486328,4.25141477584839,15.3286466598511,2.23000001907349,26.0,0.0,5.671875,-47.8278160095215,5.30497550964355,0.0,801.6083984375,3.46798777580261,702.356567382812,0.0,6.74402570724487,13.1624612808228,4.1522491349481,41.82,-7.66364431381226,0.0,2.83077645301819,366.512969970703,0.033946804702282,0.550586640834808,2.06282901763916,530.594482421875,0.0,1.10268676280975,15.9982614517212,28.9723091125488,0.0,0.840018510818481,0.0,0.0830139592289925,10.0,1.0,55.1216011047363,17.4476909637451,238.012741088867
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,325.725372314453,521.422180175781,0.0,0.55866950750351,11.8999996185303,373.174285888672,44.8329391479492,24.2188014984131,10.7663288116455,0.0,2.4371,0.0,19.7420482635498,0.0,1.37471485137939,1.0,2.31747794151306,-0.456800013780594,0.255763560533524,39.1438293457031,1.0,2.80166482925415,5.6653847694397,2.0,0.715685486793518,0.0,57.7267646789551,7.79327058792114,1.0,0.819940507411957,0.134582966566086,129.398239135742,0.053213682025671,-0.0549320131540298,0.0,0.164105772972107,0.000202594863367267,2.48997497558594,-148.24787902832,-0.0541762560606003,0.0,4.83013200759888,-20.6141376495361,8.74855899810791,1.0,6.76416397094727,0.87316244840622,0.0489830821752548,5.44919443130493,1.0,0.624633312225342,4.47955465316772,0.329522043466568,0.0,0.0,1.32851231098175,0.0,0.133967250585556,3.45891118049622,0.0,2.86462330818176,3.78559994697571,1.05421149730682,1.92973959445953,1.0,1.6457142829895,2.44948983192444,9.26541614532471,1.16914987564087,0.0990799516439438,8.97000789642334,4.0,0.0,0.652275443077087,0.0,182.0,5.94386100769043,1.0,148.245300292969,169.840423583984,0.284314513206482,6.66170263290405,11.0225486755371,0.953999996185303,0.078567422926426,0.782086968421936,0.0416666679084301,-0.325731039047241,0.350916475057602,814.030029296875,24.0,0.163430035114288,,-0.0452934913337231,0.691662490367889,0.126837551593781,60.7471,0.286269396543503,0.25,16.079963684082,2.24406003952026,0.246977910399437,0.0,0.0,17.8309268951416,1331.48156738281,26.6894702911377,1.10490465164185,3.0,58.8921928405762,4.28426074981689,25.3294811248779,2.45000004768372,30.0,0.0,3.7856,-67.4711151123047,6.83538341522217,2.0,1964.38366699219,5.74842691421509,1803.90026855469,0.247525274753571,10.8581981658936,21.7170867919922,1.64571428571429,55.43,-9.3819808959961,3.0,5.47612047195435,397.396850585938,0.0871891006827354,0.440320730209351,4.23943901062012,1333.04040527344,0.0,3.06746768951416,14.0050926208496,34.4218940734863,2.0,2.06396985054016,0.0,0.250173687934875,7.0,0.0,61.1085014343262,17.7181053161621,196.327117919922
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,242.587860107422,278.868255615234,3.0,0.434322655200958,11.988787651062,203.261810302734,35.0488739013672,16.1829566955566,6.94813776016235,0.0,-0.2715,0.0,6.83711290359497,0.0,0.117568746209145,1.0,0.104964628815651,-1.5242999792099,0.338021546602249,14.4924221038818,0.0,0.0304290316998959,3.55987143516541,0.0,0.728881120681763,7.0,72.1528244018555,0.0,2.0,0.610721826553345,0.191603675484657,90.2343978881836,0.0486234202980995,-0.126738503575325,1.0,0.241918325424194,0.0497499071061611,0.492799282073975,-75.6064453125,-0.013542870990932,0.0,0.40824830532074,-18.8659191131592,4.42437601089478,3.0,0.20412415266037,0.783209145069122,-0.00483899237588048,2.27543449401855,3.0,0.105409257113934,1.34323561191559,0.487468332052231,0.0,1.0,1.47680962085724,0.0,0.0,0.61719936132431,0.0,0.310903519392014,4.16666650772095,1.5,0.0527046285569668,0.0,3.83999991416931,0.0,13.9776344299316,0.0,0.280901163816452,5.27429580688477,0.0,0.0,0.0,3.0,45.0,3.52734589576721,0.0,80.738639831543,67.6500549316406,0.271118879318237,3.23340225219727,5.38604831695557,-0.848999977111816,0.0,0.576922833919525,0.0,-0.227167636156082,0.0,214.029998779297,5.0,0.0,46.3300018310547,-0.0566846653819084,0.0,0.216790869832039,27.2484,0.0,0.0,8.49444484710693,1.17002737522125,0.251585304737091,0.0,0.5,7.02445030212402,214.927444458008,7.05202198028564,0.288675129413605,3.0,30.0320148468018,1.65096366405487,6.21792840957642,1.57000005245209,17.0,0.0,4.16666666666667,-25.1635074615479,2.30209517478943,0.0,202.936859130859,1.47839784622192,144.528701782227,0.0,0.0,3.49827718734741,3.84,46.33,-6.27899742126465,1.0,0.696923434734344,260.66943359375,0.109383851289749,0.555018603801727,0.20412415266037,75.9735717773438,0.0,0.0,16.0059261322021,16.7099304199219,0.0,0.0,1.0,0.221835747361183,4.0,0.0,27.6005001068115,11.8900699615479,152.353469848633
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,257.243682861328,807.634338378906,3.0,0.425302773714066,11.9944725036621,397.722930908203,72.1518402099609,31.6051120758057,8.48798274993896,0.0,1.677,0.0,24.6141033172607,1.0,0.427911877632141,0.0,0.467215806245804,0.0531000010669231,0.185972943902016,49.2326011657715,1.0,0.335009455680847,3.38434267044067,2.0,0.492454200983047,2.0,123.402236938477,1.67667174339294,0.0,0.7613804936409,0.384612798690796,265.127105712891,0.060503214597702,-0.223581165075302,2.0,0.152077406644821,0.0150659997016191,2.20265746116638,-409.911437988281,0.0737346485257149,0.0,2.69782185554504,-40.5467300415039,7.96695804595947,4.0,2.65268397331238,0.763765037059784,-0.0975982919335365,4.34862756729126,4.0,0.292378187179565,2.96327424049377,0.269767254590988,0.0,0.111111111938953,1.27483057975769,0.769800364971161,0.00878410506993532,1.82003450393677,0.0,1.13094091415405,5.55765581130981,0.0,0.561413705348969,1.0,3.49519896507263,0.0,1.74248206615448,0.282019346952438,0.278198599815369,12.1599397659302,2.0,0.0,0.143174961209297,3.0,263.0,9.77143669128418,0.0,134.376586914062,207.758834838867,0.50754576921463,2.82653403282166,16.5095863342285,2.11700010299683,0.235702261328697,0.805357217788696,0.0634834766387939,-0.784713566303253,0.352559179067612,385.079986572266,17.0,0.0665981099009514,116.099998474121,-0.0776205956935883,0.385379761457443,0.236234948039055,53.1664,0.0508730337023735,0.5,20.5378284454346,1.58314573764801,0.352682054042816,0.28571429848671,0.176470588235294,20.4876003265381,805.696960449219,28.8121356964111,1.1969233751297,2.0,138.494644165039,2.94168281555176,21.0682201385498,1.46000003814697,24.0,0.0,5.55765595463138,-214.125747680664,7.04477453231812,2.0,1052.47607421875,5.31117725372314,752.099243164062,0.16666667163372,6.47436809539795,16.6572933197021,3.49519890260631,124.63,-21.1804275512695,0.0,4.03987169265747,398.968536376953,0.0662303641438484,0.579760491847992,2.62366986274719,629.535461425781,0.0,1.63940668106079,15.9979305267334,27.0223445892334,2.0,0.948197484016418,0.0,0.130193561315536,10.0,0.0,31.3509006500244,13.8336563110352,-7.88340950012207
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,203.893981933594,205.583206176758,0.0,0.495244443416595,11.8500003814697,120.082038879395,33.9657745361328,16.3218841552734,8.33563137054443,0.0,1.9222,,6.31688117980957,,0.329329013824463,0.0,0.259733587503433,0.575399994850159,0.51353257894516,11.6174974441528,0.0,0.316126346588135,5.52943229675293,2.0,0.584104359149933,0.0,20.9406776428223,0.333333343267441,0.0,0.344004452228546,0.0410009883344173,145.177185058594,0.0467580445110798,-0.0123502882197499,,0.210716232657433,-0.00201437715440989,0.81649661064148,-85.5011596679688,-0.0010634494246915,,0.760079681873322,-17.6438884735107,5.0206446647644,1.0,1.13807117938995,0.94001030921936,-0.0180799681693316,2.67698907852173,1.0,0.285207271575928,1.98798704147339,0.278970092535019,0.0,0.0,1.25116610527039,0.0,0.0,1.12198138237,0.0,0.588768482208252,2.51999998092651,0.0,0.440440118312836,0.0,1.79999995231628,0.0,10.7537202835083,0.095069095492363,0.111129604279995,5.24596357345581,4.0,0.0,0.0,0.0,58.0,3.38410115242004,0.0,71.1735076904297,41.9171752929688,0.41589567065239,6.22306823730469,5.69749927520752,0.901000022888184,0.0,0.00871487241238356,0.0,-0.244939059019089,0.0833333358168602,140.020004272461,7.0,0.0277777779847383,26.0200004577637,-0.0505452454090118,0.16666667163372,0.0599897131323814,35.8644,0.0475345477461815,0.0,16.0727424621582,1.85314762592316,0.233814999461174,0.0,0.0,10.1179227828979,436.046875,14.2358455657959,0.577350258827209,1.0,50.6771697998047,3.30192732810974,11.2358455657959,1.89999997615814,14.0,0.0,2.52,-29.8459892272949,3.3650438785553,0.0,513.993774414062,2.30453038215637,341.955291748047,0.0,5.65685415267944,4.11792278289795,1.8,26.02,-6.15897226333618,0.0,1.4267463684082,328.130493164062,0.00166125281248242,0.476951628923416,1.30473780632019,91.2741775512695,1.0,0.333333343267441,34.9688529968262,17.8407573699951,0.0,0.0,,0.353252083063126,7.0,,39.2218017578125,6.31924200057983,58.7167930603027
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,240.421432495117,423.083068847656,5.0,,11.9989995956421,221.748733520508,46.8177795410156,17.8626956939697,12.252366065979,0.0,1.6368,1.0,,0.0,1.59498012065887,0.0,2.07565832138062,-0.994899988174438,0.311814188957214,,1.0,2.1419529914856,4.66960048675537,5.0,0.524125754833221,3.0,63.0716133117676,5.79836463928223,1.0,0.483418703079224,0.647244513034821,218.288024902344,0.0389411970973015,-0.251453310251236,3.0,0.210690677165985,-0.0184305366128683,3.98825263977051,-201.334335327148,-0.0321527756750584,1.0,6.10385227203369,-28.9550838470459,11.7524185180664,5.0,7.33956098556519,0.862502038478851,0.1481923609972,6.89382648468018,7.0,0.922211050987244,5.37824773788452,,0.0417188480496407,0.0,,0.503952622413635,0.195802465081215,3.54459095001221,0.0,2.42661547660828,7.05078125,0.0,1.357297539711,1.0,4.48753452301025,0.0,10.887020111084,0.848384916782379,0.268666207790375,,5.0,0.0,0.414886564016342,5.0,341.0,,0.0,110.283584594727,101.718238830566,0.475874245166779,4.43275213241577,8.19378757476807,0.88400000333786,0.144337564706802,,0.039283711463213,-0.438914716243744,0.157617628574371,669.090026855469,30.0,0.0486111119389534,131.009994506836,-0.0631229281425476,0.226860836148262,0.137497961521149,73.9211,0.0764097943902016,0.0,39.4328269958496,,,0.0,0.227272727272727,34.5085258483887,1738.45886230469,44.8883018493652,2.55978560447693,6.0,100.13077545166,4.50480794906616,48.3308639526367,1.78999996185303,32.0,0.288675129413605,7.05078125,-92.3539657592773,9.81699085235596,1.0,2465.10302734375,6.88214731216431,2361.29223632812,0.641010880470276,11.0896501541138,50.9665107727051,4.48753462603878,133.84,-13.2819709777832,8.0,5.63892364501953,395.637847900391,,,3.65180683135986,2088.92358398438,1.0,3.02327489852905,34.9688529968262,39.7447242736816,1.0,1.63835000991821,0.0,,14.0,0.0,33.6077995300293,21.7952766418457,22.1334209442139
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,378.373474121094,944.773071289062,3.0,0.486210465431213,11.9884796142578,594.854797363281,59.0725631713867,25.8775157928467,9.48136520385742,0.0,3.1476,0.0,56.8122215270996,0.0,0.708948850631714,2.0,0.785671353340149,0.81690001487732,0.221474170684814,107.272041320801,1.0,0.817220211029053,4.72460412979126,2.0,0.629627168178558,4.0,119.075233459473,3.53414916992188,0.0,0.989859879016876,0.322217762470245,222.574996948242,0.0430611222982407,-0.109046876430511,1.0,0.139373287558556,-0.0912425741553307,2.44462609291077,-349.918304443359,0.0260024257004261,1.0,3.30553245544434,-33.1950492858887,11.2913408279419,5.0,4.32414865493774,0.801854491233826,0.0210224129259586,6.13155937194824,5.0,0.548010885715485,4.40067672729492,0.263445556163788,0.0,0.0,1.36123406887054,0.0,0.0152145158499479,2.57810139656067,0.0833333358168602,1.63689124584198,7.85204076766968,2.57361125946045,1.06548058986664,4.0,5.37890625,2.53430151939392,7.43003797531128,0.456870913505554,0.282760590314865,22.8721160888672,4.0,0.0,0.234230920672417,3.0,391.0,20.1160717010498,1.0,227.382965087891,357.477081298828,0.370372831821442,3.93110871315002,15.5510540008545,1.78699994087219,0.0,0.651717007160187,0.0,-0.582276701927185,0.151374712586403,916.049987792969,26.0,0.0518340393900871,74.0500030517578,-0.0552377626299858,0.302046418190002,0.198145493865013,80.8015,0.0709469616413116,0.965489387512207,22.6289024353027,2.10432767868042,0.409626483917236,0.0,0.142857142857143,22.6889133453369,1322.13305664062,31.04541015625,1.50754058361053,5.0,133.756103515625,5.61419296264648,29.2115936279297,2.55999994277954,35.0,0.0,7.85204081632653,-210.282867431641,8.74923896789551,1.0,1709.84033203125,6.34143400192261,1574.400390625,0.117851130664349,12.8350505828857,23.8792247772217,5.37890625,74.05,-19.9485149383545,0.0,4.92477178573608,481.873260498047,0.0284939520061016,0.611578047275543,4.02929449081421,1222.34228515625,0.0,2.28259062767029,16.0060291290283,41.3058967590332,0.0,1.55467653274536,0.0,0.0920040681958199,18.0,2.0,83.5300979614258,19.3361053466797,155.798477172852
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,250.122222900391,375.429779052734,2.0,0.403938084840775,11.8500003814697,243.004837036133,35.7583618164062,16.7916946411133,8.34313201904297,0.0,1.9899,0.0,15.706937789917,0.0,0.183492839336395,1.0,0.170000374317169,0.46450001001358,0.357497870922089,30.5011787414551,1.0,0.166346549987793,4.56401824951172,1.0,0.64727109670639,5.0,43.8793678283691,0.333333343267441,0.0,0.628852605819702,0.113381020724773,136.303512573242,0.0434538759291172,-0.0412385948002338,0.0,0.225571036338806,-0.0293505787849426,0.721687853336334,-132.424926757812,0.0172431971877813,1.0,0.760310351848602,-18.966667175293,6.28117847442627,3.0,0.953232765197754,0.88644814491272,-0.0010138739598915,3.33150410652161,3.0,0.183333337306976,2.13684582710266,0.18504586815834,0.0,0.0,1.15305507183075,0.0,0.0,1.12059366703033,0.0,0.658139884471893,4.79289960861206,0.86916434764862,0.42172384262085,1.0,3.78698229789734,1.0,10.2931261062622,0.132371261715889,0.151159688830376,9.3668098449707,5.0,0.0,0.0579060614109039,2.0,120.0,7.32319116592407,0.0,96.653663635254,93.9033279418945,0.352728873491287,3.40324378013611,6.4887433052063,1.87300002574921,0.0,0.471386760473251,0.0,-0.342691779136658,0.102062076330185,331.029998779297,10.0,0.0320750139653683,44.6199989318848,-0.0490823090076447,0.0721687823534012,0.113551877439022,45.8025,0.0160375069826841,1.0,12.4944448471069,1.57223165035248,0.336367577314377,0.0,0.181818181818182,12.024450302124,525.131469726562,14.7164840698242,0.61237245798111,3.0,52.6711883544922,6.08364343643188,11.3843927383423,2.00999999046326,21.0,0.0,4.79289940828402,-51.1723976135254,4.47523307800293,1.0,606.927917480469,2.87701010704041,476.290802001953,0.0,3.58146524429321,7.83064794540405,3.78698224852071,44.62,-7.32920837402344,0.0,2.04485034942627,342.546356201172,0.0503252185881138,0.564071178436279,1.65869188308716,314.585144042969,0.0,0.739859580993652,15.9949178695679,23.7499294281006,0.0,0.421097666025162,0.0,0.167851358652115,10.0,1.0,47.4842987060547,11.5920696258545,113.818702697754
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,213.494186401367,181.676910400391,2.0,0.429153800010681,11.9985990524292,100.393440246582,39.2704582214355,12.6252384185791,7.25531339645386,0.0,2.0202,2.0,4.51798820495605,0.0,0.0,0.0,0.0,1.97959995269775,0.359306991100311,10.450870513916,0.0,0.0,5.28791189193726,0.0,0.552593290805817,6.0,0.0,0.0,2.0,0.259851306676865,0.0981695801019669,172.855407714844,0.0326782763004303,-0.0503204874694347,0.0,0.142974570393562,-3.27980269503314e-05,0.0,-81.2834701538086,0.0264205373823643,0.0,0.0,-26.6452217102051,4.83670091629028,0.0,0.0,1.0,-0.0490519925951958,2.7533974647522,0.0,0.0,1.39722466468811,0.340919762849808,0.0,0.0,1.39081203937531,0.0,0.0,0.701189160346985,0.0,0.377964466810226,5.0,0.0,0.214285716414452,0.0,5.33333349227905,0.0,26.5011253356934,0.0,0.110591277480125,4.81739902496338,0.0,0.0,0.0,2.0,38.0,3.66881418228149,0.0,82.4833984375,38.7869644165039,0.447406709194183,4.24905776977539,4.87775611877441,1.94000005722046,0.0,0.413771331310272,0.0,-0.210388392210007,0.0,91.0199966430664,3.0,0.0,0.0,-0.0689666047692299,0.0,0.0,30.58,0.0,0.0,21.4255065917969,0.734813213348389,0.321181833744049,0.0,0.4,8.90347480773926,232.870346069336,7.90347480773926,0.0,0.0,66.7826156616211,3.96540641784668,6.90347480773926,1.67999994754791,12.0,0.0,5.0,-31.4038352966309,1.70710682868958,0.0,181.012573242188,0.95710676908493,128.393676757812,0.0,0.0,5.90347480773926,5.33333333333333,0.0,-10.2943706512451,0.0,0.5,386.349609375,0.085891030728817,0.620738446712494,0.25,76.0479736328125,2.0,0.0,34.9701538085938,15.4007577896118,0.0,0.0,0.0,0.152533188462257,2.0,0.0,30.9741992950439,7.39924192428589,40.6387901306152
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,161.906661987305,164.121887207031,1.0,0.52013224363327,11.8500003814697,80.5585327148438,26.0197811126709,10.4021062850952,7.38454151153564,0.0,2.118,,6.41959381103516,,0.189957499504089,0.0,0.16965363919735,-0.0465999990701675,0.254671931266785,11.6884784698486,0.0,0.12663833796978,3.49059367179871,1.0,0.490845799446106,3.0,0.0,0.0,0.0,0.244226023554802,0.0571355521678925,167.945724487305,0.0315356403589249,0.000768145197071135,,0.254047274589539,-0.0163359250873327,1.04044008255005,-83.563346862793,-0.0120759401470423,,1.05473780632019,-15.61767578125,4.65046167373657,2.0,1.04044008255005,1.0,-0.000895114382728934,2.49943876266479,0.0,0.111803397536278,1.59265899658203,0.170686572790146,0.0,0.0,1.20449459552765,0.0,0.0124225998297334,0.967012107372284,0.0,0.549710214138031,3.23966932296753,0.0,0.312413334846497,0.0,2.0,0.0,11.4158554077148,0.0692608058452606,0.248806267976761,5.26888179779053,5.0,0.0,0.0234242789447308,1.0,69.0,3.35602617263794,0.0,53.4052963256836,26.5724258422852,0.509154200553894,1.62185728549957,3.43115949630737,2.89400005340576,0.0,5.27523695836862e-07,0.0,-0.25333559513092,0.102062076330185,124.029998779297,9.0,0.0320750139653683,34.1399993896484,-0.0473474711179733,0.0589255653321743,0.0,35.264,0.0143443830311298,0.0,10.9089260101318,1.91285479068756,0.227714225649834,0.0,0.111111111111111,10.2731170654297,350.343994140625,12.7710237503052,0.5,0.0,55.3973007202148,6.08364343643188,10.660737991333,1.78999996185303,14.0,0.0,3.2396694214876,-27.563570022583,3.6421070098877,,409.316162109375,2.59263896942139,301.99365234375,0.16666667163372,3.04182171821594,6.49455308914185,2.0,45.82,-5.15152788162231,0.0,1.80083346366882,329.852386474609,1.00120615798005e-07,0.51367574930191,1.25044357776642,126.101943969727,0.0,0.451184451580048,15.9959182739258,16.5979652404785,0.0,0.235702261328697,,0.36304759979248,9.0,,2.88579988479614,6.72203493118286,-6.0390739440918
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,106.927444458008,281.464019775391,0.0,0.438616067171097,11.9985628128052,81.4016647338867,51.4630355834961,13.5848054885864,9.41702556610107,0.0,3.3524,,7.01665878295898,,0.854016959667206,0.0,1.26715743541718,1.94640004634857,0.46854367852211,12.3705940246582,0.0,1.17672204971313,5.6944317817688,4.0,0.289208054542542,0.0,63.4845848083496,3.53277564048767,0.0,0.220168143510818,0.150273352861404,262.797515869141,0.0367430001497269,-0.0175785459578037,,0.286295801401138,-0.0557856149971485,2.00613451004028,-200.062347412109,-0.0263081453740597,,2.69851565361023,-37.878231048584,7.00359439849854,1.0,3.27736973762512,0.828292429447174,0.000335392367560416,3.57914757728577,1.0,0.572210788726807,2.9688777923584,0.470704406499863,0.0,0.0,1.38013732433319,0.0,0.0731925070285797,1.77611458301544,0.0,1.35156226158142,2.93877553939819,0.0,0.493614852428436,0.0,1.75,0.0,14.197582244873,0.306730449199677,0.150100141763687,5.35393524169922,2.0,0.0,0.0211288556456566,0.0,76.0,3.0636157989502,0.0,39.5337448120117,30.096227645874,0.710791945457458,9.5001745223999,5.02264165878296,2.46600008010864,0.0,2.54761856055552e-09,0.0,-0.541111290454865,0.0555555559694767,79.0400009155273,13.0,0.020833333954215,20.2299995422363,-0.102449744939804,0.222222223877907,0.171707585453987,43.1368,0.0801852867007256,0.0,33.9127311706543,2.29031944274902,0.179163172841072,0.0,0.0,16.1873035430908,719.2841796875,26.3746089935303,0.952529728412628,0.0,97.1628112792969,0.5,31.2385787963867,1.67999994754791,13.0,0.0,2.93877551020408,-73.9680480957031,4.39026069641113,,932.21142578125,3.34344482421875,777.693481445312,0.272165536880493,5.11154460906982,36.3255653381348,1.75,20.23,-14.00452709198,0.0,2.35571956634521,306.240386962891,4.75840367109015e-10,0.470816880464554,1.30466866493225,346.188537597656,3.0,0.69780433177948,34.9710578918457,19.9023780822754,0.0,0.111111111938953,,0.427782446146011,7.0,,46.7098999023438,4.53962087631226,-155.870086669922
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,10.944130897522,115.233367919922,0.0,0.666666686534882,11.998706817627,4.63496923446655,29.9670848846436,2.31748461723328,9.79723739624023,0.0,3.0682,4.0,2.36305356025696,0.0,1.4578629732132,0.0,0.0,2.42880010604858,0.25,5.46637678146362,2.0,0.0,6.75458335876465,0.0,0.040222454816103,6.0,10.944130897522,1.0,0.0,0.017034687101841,0.134521722793579,261.145935058594,0.00851734355092049,-0.0448405742645264,0.0,0.5,-0.0672608613967896,1.33333337306976,-110.598403930664,0.0448405742645264,0.0,0.0,-27.649600982666,5.53557348251343,0.0,0.0,0.959777534008026,0.0,2.51778674125671,0.0,0.642857134342194,2.41960763931274,0.558023631572723,0.0,0.0,2.00802421569824,0.0,0.413265317678452,1.28571426868439,0.0,0.0,2.22222232818604,0.0,0.0,2.0,3.0,0.0,16.1352195739746,0.0,0.246189966797829,3.10332345962524,0.0,0.0,0.0,0.0,24.0,1.76284956932068,0.0,2.97778916358948,1.26112902164459,0.959777534008026,2.35864877700806,0.630564510822296,3.02600002288818,0.0,4.13544309907365e-10,0.0,-0.406477183103561,0.0,5.03999996185303,4.0,0.0,0.0,-0.10161929577589,0.0,0.040222454816103,30.438,0.0,0.0,36.8510131835938,1.34047377109528,0.17603911459446,0.0,0.0,12.8069496154785,360.666381835938,29.2324562072754,0.666666686534882,0.0,71.0552139282227,0.0,34.8510131835938,1.24000000953674,6.0,0.0,2.22222222222222,-30.0927257537842,2.48803377151489,0.0,356.131713867188,1.33333337306976,182.736328125,0.333333343267441,0.0,0.0,3.0,0.0,-7.52318143844604,0.0,0.0,261.145935058594,1.33258529211311e-10,0.783333957195282,0.0,0.0,4.0,0.0,34.9720077514648,12.2399997711182,0.0,0.0,0.0,0.431947857141495,2.0,0.0,30.9454002380371,1.67999994754791,-250.201812744141
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,241.597503662109,158.192092895508,0.0,0.466682016849518,11.9964618682861,120.782287597656,27.9130840301514,10.294864654541,6.86031246185303,0.0,0.7772,0.0,4.3080530166626,0.0,0.0,3.0,0.0,0.573300004005432,0.780284762382507,9.58504199981689,0.0,0.0,4.57643604278564,0.0,0.76351660490036,5.0,63.9262237548828,0.0,0.0,0.381706267595291,0.0706992447376251,74.8298110961914,0.0325346887111664,-0.0160443913191557,0.0,0.421008199453354,-0.0193052291870117,0.0,-37.4098052978516,0.0,1.0,0.0,-17.6182193756104,3.94721364974976,1.0,0.0,0.79797500371933,0.0,1.72360682487488,1.0,1.17082035541534,2.17082047462463,0.337315052747726,0.223606795072556,0.0,1.28269064426422,0.0,0.0,0.0,1.5,0.0,1.0,0.0,0.0,0.0,,0.0,32.8435592651367,0.0,0.0826524198055267,3.64447712898254,0.0,3.0,0.0,0.0,12.0,1.44341802597046,0.0,76.4480514526367,38.2188148498535,0.23648339509964,9.1924877166748,3.25757646560669,0.800999999046326,0.0,0.817402720451355,0.0,-0.118225589394569,0.0,176.009994506836,0.0,0.0,20.2299995422363,-0.0556785687804222,0.0,0.202024981379509,21.9718,0.0,0.0,5.77446889877319,1.38365638256073,0.0470422096550465,0.0,0.0,4.33209180831909,141.682571411133,6.99627590179443,2.0,1.0,23.6781959533691,0.0,0.0,1.78999996185303,15.0,0.5,1.0,-11.8374843597412,3.0,0.0,159.966644287109,0.0,0.0,0.0,0.0,0.0,0.0,20.23,-5.57488584518433,0.0,0.0,252.501098632812,0.224285319447517,0.478693604469299,0.0,0.0,0.0,0.0,15.9979419708252,14.5099296569824,0.0,0.0,0.0,0.379658401012421,0.0,0.0,22.0650997161865,10.9320697784424,166.767700195312
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,365.585754394531,924.846008300781,4.0,0.505588710308075,11.9885129928589,537.351257324219,71.5690155029297,26.0824108123779,10.2970247268677,0.0,2.2551,2.0,30.7962341308594,1.0,2.33361291885376,2.0,2.13516902923584,1.99810004234314,0.224032878875732,62.4659004211426,1.0,2.20566248893738,4.24156522750854,2.0,0.581017017364502,7.0,111.894371032715,1.77103018760681,1.0,0.853999972343445,0.428459763526917,263.631195068359,0.0414521731436253,-0.172083809971809,1.0,0.198114201426506,-0.156778424978256,4.65575790405273,-387.494720458984,0.15294186770916,1.0,4.4578537940979,-45.4866027832031,11.6253547668457,2.0,5.38220500946045,0.82216888666153,0.00575218442827463,6.3803915977478,3.0,2.25885272026062,6.54668951034546,0.390507906675339,0.364507406949997,0.0,1.48963582515717,0.666666686534882,0.248154699802399,3.6277871131897,0.5,1.9515814781189,4.83555555343628,1.99053585529327,1.29303812980652,1.0,3.32179927825928,2.00788974761963,2.21393013000488,0.654129087924957,0.361884593963623,13.3797340393066,4.0,1.41421353816986,0.438279777765274,4.0,292.0,10.6491079330444,1.0,230.032760620117,338.110534667969,0.418982982635498,3.47034645080566,16.4114952087402,2.25799989700317,0.235702261328697,0.982467472553253,0.231455028057098,-0.615836441516876,0.534517824649811,783.049987792969,24.0,0.363080412149429,46.5299987792969,-0.0722908079624176,0.611966192722321,0.177831143140793,68.6375,0.332137167453766,0.0,35.7489128112793,1.74815797805786,0.346935003995895,0.0,0.210526315789474,24.2318420410156,1334.72595214844,45.6188163757324,2.87827062606812,2.0,165.881225585938,4.25141477584839,31.4449653625488,2.33999991416931,32.0,0.40824830532074,4.83555555555556,-243.818252563477,8.92741012573242,0.0,1690.16064453125,6.22370290756226,1475.34790039062,0.873700141906738,8.66465663909912,28.8032245635986,2.96296296296296,49.36,-28.6209411621094,2.0,3.81488442420959,517.322570800781,0.0734295248985291,0.593539178371429,3.0507926940918,1248.18127441406,2.0,1.79766476154327,34.9698524475098,38.9811019897461,0.0,1.38413953781128,0.0,0.130657151341438,7.0,0.0,73.4293975830078,19.0188980102539,101.954566955566
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,188.913528442383,162.616302490234,0.0,0.519123613834381,11.9970207214355,109.708961486816,45.513053894043,19.6426086425781,5.23300647735596,0.0,-0.0667,0.0,1.94396364688873,1.0,0.0833333358168602,0.0,0.0,-0.0447000004351139,0.542436063289642,4.9274730682373,1.0,0.0,3.26224732398987,0.0,0.674649178981781,0.0,137.396301269531,0.0,2.0,0.391793340444565,0.279180258512497,91.103889465332,0.0701478123664856,-0.147235631942749,1.0,0.454169511795044,0.0507485680282116,0.40824830532074,-52.9073448181152,-0.0431030578911304,0.0,0.0,-25.8704452514648,2.73071002960205,2.0,0.0,0.509329438209534,0.0,1.55047678947449,2.0,0.0589255653321743,0.970470190048218,0.444371193647385,0.0,0.0,1.37438440322876,0.5,0.0,0.569235920906067,0.0,0.0833333358168602,1.0,0.0,0.0,1.0,0.444444447755814,0.0,18.2903900146484,0.0,0.263769000768661,2.57297992706299,0.0,0.0,0.0,0.0,23.0,1.3795872926712,0.0,52.8990745544434,30.7204189300537,0.325350791215897,21.0246028900146,5.50027227401733,-0.138999998569489,0.20412415266037,0.35488623380661,0.0416666679084301,-0.188943058252335,0.0,61.0200004577637,1.0,0.0,26.2999992370605,-0.0923886969685555,0.0,0.490670561790466,15.576,0.0,0.0,6.54893827438354,0.838506281375885,0.152137041091919,0.0,0.0,5.99627590179443,106.721130371094,5.43865299224854,0.288675129413605,2.0,25.5106754302979,1.0,1.33209192752838,1.57000005245209,9.0,0.0,1.0,-14.814977645874,2.03607535362244,0.0,77.1804733276367,1.39384686946869,15.5250473022461,0.0,1.41421353816986,0.0,0.444444444444444,26.3,-7.24417495727539,1.0,0.40824830532074,142.621109008789,0.137928113341331,0.410889565944672,0.0,0.0,0.0,0.0,15.9977836608887,9.55117225646973,1.0,0.0,0.0,0.32588917016983,3.0,0.0,15.5530996322632,7.24682807922363,97.8096313476562
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,215.425643920898,306.886993408203,0.0,0.509401261806488,11.9989995956421,207.258285522461,55.1501998901367,28.69775390625,6.59975957870483,0.0,-0.7827,0.0,3.60057044029236,0.0,0.0754441767930984,0.0,0.0662912577390671,-0.884400010108948,0.288775503635406,7.96599245071411,0.0,0.0,4.82612133026123,0.0,0.675357043743134,0.0,88.4161987304688,0.0,1.0,0.64975243806839,0.143685355782509,103.554748535156,0.0899671390652657,-0.117957346141338,0.0,0.196890890598297,0.0580769814550877,0.40824830532074,-99.6287078857422,-0.0119623141363263,0.0,0.433012694120407,-26.4524459838867,3.20710682868958,2.0,0.0,0.722816228866577,0.0,1.70710682868958,2.0,0.0625,1.03033006191254,0.292362898588181,0.0,0.0,1.27410185337067,0.0,0.0,0.566941738128662,0.0,0.309359222650528,1.63265311717987,0.0,0.0441941730678082,1.0,0.979591846466064,0.0,16.4234256744385,0.0,0.159928798675537,3.69075083732605,0.0,0.0,0.0,0.0,29.0,2.18288564682007,0.0,68.7165603637695,66.111328125,0.324642986059189,8.39329814910889,9.15402030944824,0.347000002861023,0.144337564706802,0.244676783680916,0.0441941730678082,-0.312334895133972,0.144337564706802,114.040000915527,2.0,0.0220970865339041,59.939998626709,-0.0829281210899353,0.0,0.277183800935745,18.7931,0.0,1.88988161087036,7.43995237350464,1.26318860054016,0.193585649132729,0.0,0.0,7.19091415405273,221.123748779297,8.77232265472412,0.288675129413605,4.0,33.0319366455078,0.0,2.52617335319519,1.24000000953674,12.0,0.0,1.63265306122449,-31.7796058654785,2.38962864875793,3.0,248.555191040039,1.64384686946869,56.8419914245605,0.0,0.5,0.0,0.979591836734694,68.32,-8.43781185150146,0.0,1.12993609905243,230.564193725586,0.0662945806980133,0.472337663173676,0.288675129413605,0.0,0.0,0.0,14.1031160354614,11.9207582473755,1.0,0.0,0.0,0.342257887125015,5.0,0.0,18.7336006164551,7.21924209594727,111.870903015137
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,298.490570068359,490.461700439453,6.0,0.449950903654099,11.9985313415527,307.232116699219,34.7931861877441,10.824049949646,10.958890914917,0.0,4.2774,2.0,32.9359474182129,0.0,1.73027491569519,4.0,2.7196581363678,1.72119998931885,0.259790331125259,70.5114974975586,1.0,2.08707451820374,6.16656970977783,0.0,0.626414060592651,15.0,23.6199493408203,2.06597971916199,1.0,0.644759118556976,0.270436882972717,178.016235351562,0.0227154158055782,-0.176664143800735,1.0,0.25451523065567,0.102736130356789,2.33555483818054,-183.229583740234,-0.0442922785878181,0.0,3.84056162834167,-23.9691352844238,11.7871513366699,3.0,3.06901097297668,0.950431048870087,-0.0499658472836018,6.59575653076172,3.0,0.934191823005676,5.33560943603516,0.508174002170563,0.0,0.0,1.39415657520294,0.0,0.186338990926743,3.46485090255737,1.88988161087036,2.50234699249268,7.30246925354004,1.35224676132202,1.01769816875458,2.0,5.5844874382019,5.90230369567871,5.40092992782593,0.536179959774017,0.262023746967316,11.7892980575562,0.0,0.0,0.455838233232498,6.0,178.0,8.12709426879883,0.0,142.232788085938,146.398193359375,0.373585939407349,0.720374405384064,5.15773344039917,3.44000005722046,0.0,1.40676820278168,0.0,-0.384526699781418,0.0,751.049987792969,19.0,0.0,45.6100006103516,-0.050301767885685,0.0,0.0495689660310745,69.754,0.0,0.0,37.6877174377441,2.25543522834778,0.267021536827087,0.0,0.428571428571429,22.0736923217773,1184.10205078125,31.4130687713623,1.30215513706207,2.0,84.8259506225586,0.5,41.7168121337891,2.00999999046326,32.0,0.0,7.30246913580247,-87.3101501464844,6.13343811035156,0.0,1424.826171875,4.00839757919312,1404.98803710938,0.300789654254913,2.78708958625793,36.3380279541016,5.58448753462604,45.61,-11.4214563369751,2.0,3.02791547775269,452.886871337891,0.119325868785381,0.436031609773636,1.06264662742615,1221.47668457031,2.0,0.597793281078339,34.970157623291,38.0974807739258,0.0,0.457924485206604,1.0,0.191312089562416,3.0,0.0,70.0038986206055,24.6425189971924,120.474334716797
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,329.660186767578,1146.998046875,4.0,0.395682394504547,11.8900003433228,635.384887695312,69.5886993408203,21.8359794616699,11.4962892532349,0.0,1.7543,1.0,62.6576461791992,0.0,1.56612730026245,2.0,2.05324554443359,2.52049994468689,0.171673163771629,145.491195678711,2.0,2.3294997215271,4.30402994155884,3.0,0.553954660892487,5.0,134.700332641602,6.06963872909546,2.0,1.0676885843277,0.461895674467087,265.442993164062,0.0366927608847618,-0.270260214805603,1.0,0.139542371034622,0.112469278275967,2.97171974182129,-511.613128662109,-0.148052766919136,1.0,4.24176168441772,-47.7527236938477,13.4622783660889,4.0,5.58577871322632,0.773652136325836,0.0131403030827641,8.07812786102295,5.0,0.885725677013397,6.46521902084351,0.412391304969788,0.0,0.0,1.43932592868805,0.0,0.104443646967411,4.48858690261841,0.333333343267441,3.10524916648865,8.0222225189209,2.35995244979858,2.03520154953003,2.0,5.28979587554932,3.82938742637634,8.74163341522217,1.23654365539551,0.269032299518585,15.1190242767334,3.0,0.0,0.73370498418808,4.0,372.0,8.98309135437012,2.0,196.181823730469,378.119567871094,0.446045339107513,0.737254440784454,12.9946613311768,1.17999994754791,0.0,1.69887173175812,0.0,-0.859704911708832,0.136082768440247,1180.06994628906,29.0,0.0535190440714359,99.0199966430664,-0.0802427604794502,0.348461717367172,0.226347848773003,81.1542,0.141539007425308,1.19055080413818,37.469409942627,4.43706178665161,0.195618584752083,0.0,0.181818181818182,28.9526023864746,1760.39465332031,43.2802772521973,1.69999074935913,5.0,157.965972900391,2.64142823219299,43.0176963806152,2.23000001907349,39.0,0.0,8.02222222222222,-304.462585449219,9.27861309051514,2.0,2330.14379882812,6.80193853378296,2270.53857421875,0.232307806611061,10.0409135818481,42.5695838928223,5.28979591836735,106.47,-28.417797088623,1.0,5.34840679168701,460.402862548828,0.112366490066051,0.63125216960907,4.09283113479614,1917.17565917969,1.0,2.72409915924072,34.9688529968262,46.6262741088867,1.0,1.88826680183411,0.0,0.293475389480591,9.0,1.0,87.6377029418945,25.9757251739502,64.217170715332
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,415.405151367188,758.193115234375,6.0,0.35850116610527,11.9883184432983,591.957641601562,29.790397644043,20.8361206054688,11.7221927642822,0.0,1.5062,0.0,50.8224029541016,1.0,1.46302545070648,3.0,1.75660884380341,1.09650003910065,0.254213362932205,123.468971252441,1.0,1.83521401882172,5.64162874221802,2.0,0.780747830867767,8.0,13.4724254608154,0.5,2.0,1.11257553100586,0.346744775772095,116.655448913574,0.039161179214716,-0.188120171427727,0.0,0.0930694490671158,-0.10517455637455,3.11048603057861,-166.235504150391,0.245501697063446,0.0,4.81978893280029,-8.9542760848999,12.4130411148071,2.0,6.19167804718018,0.974678754806519,-0.151039093732834,6.88461875915527,2.0,0.84426599740982,5.26598930358887,0.450419962406158,0.0510310381650925,0.0,1.25340497493744,0.0,0.164501041173935,3.40756368637085,0.721124768257141,2.13865041732788,7.85204076766968,6.18994092941284,1.34826695919037,0.0,4.4963264465332,1.44224953651428,0.781888484954834,0.753823935985565,0.132808655500412,13.0618181228638,9.0,1.02598559856415,0.417979627847672,6.0,296.0,7.05564451217651,1.0,221.020706176758,314.957305908203,0.219252198934555,0.0,11.0860786437988,0.94599997997284,0.0,2.24575328826904,0.0,-0.312437176704407,0.20412415266037,1469.03002929688,29.0,0.0569202154874802,,-0.0168294310569763,0.102062076330185,0.0253212247043848,82.8967,0.0284601077437401,0.0,21.4944458007812,3.76042032241821,0.155129924416542,0.16666667163372,0.285714285714286,22.4951095581055,1473.40588378906,29.9931087493896,1.3896895647049,3.0,62.0677680969238,14.7575902938843,31.6017646789551,3.0,42.0,0.117851130664349,7.85204081632653,-88.4473571777344,8.46176147460938,0.0,1993.0341796875,6.5725212097168,2063.79077148438,0.488641947507858,8.09352588653564,30.6572933197021,4.49632653061224,26.56,-4.76421785354614,0.0,5.15690183639526,518.588134765625,0.17193266749382,0.444483816623688,3.91883778572083,1865.08801269531,0.0,2.37833142280579,15.9949197769165,47.5914459228516,1.0,1.67757701873779,1.0,0.28789409995079,6.0,0.0,89.5445022583008,29.2665538787842,298.749694824219
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,196.451538085938,175.200653076172,1.0,0.472245514392853,11.9985628128052,105.76000213623,32.0060501098633,11.5769510269165,8.31212997436523,0.0,1.8204,1.0,6.28298807144165,0.0,0.254376620054245,0.0,0.237054884433746,0.278899997472763,0.489779651165009,12.6589574813843,2.0,0.149319648742676,5.51820087432861,1.0,0.603650748729706,1.0,27.479118347168,0.0,1.0,0.324976325035095,0.128436282277107,128.987548828125,0.0355733260512352,-0.0649667978286743,0.0,0.155686259269714,0.0126920975744724,0.492799282073975,-69.4406509399414,-0.046887319535017,0.0,0.594861328601837,-20.4291000366211,5.09761476516724,1.0,0.492799282073975,0.915562927722931,0.050220463424921,2.91575193405151,1.0,0.117851130664349,1.76216542720795,0.130847111344337,0.0,0.0,1.15701794624329,0.0,0.0,1.18570220470428,0.0,0.635264992713928,3.11111116409302,0.0,0.346842378377914,0.0,1.79999995231628,0.0,13.4587135314941,0.104142971336842,0.117882013320923,5.19482517242432,4.0,0.0,0.0398409552872181,1.0,60.0,3.49280595779419,1.0,63.9330101013184,34.4184379577637,0.396349281072617,3.49920439720154,3.76759219169617,0.377000004053116,0.0,0.229678511619568,0.0,-0.213375255465508,0.102062076330185,140.020004272461,7.0,0.0248451996594667,,-0.0627739578485489,0.0721687823534012,0.0844370573759079,33.794,0.0175682101398706,0.0,16.0727424621582,1.47234070301056,0.254271924495697,0.0,0.125,10.2841081619263,392.944763183594,11.2841081619263,0.20412415266037,1.0,41.9775886535645,4.94145393371582,11.2358455657959,1.89999997615814,14.0,0.0,3.11111111111111,-22.5987014770508,2.91228413581848,0.0,439.270172119141,2.30209517478943,318.197357177734,0.0,3.49413561820984,7.39401006698608,1.8,12.89,-6.64842748641968,0.0,1.59538793563843,297.9599609375,0.0442129448056221,0.553925335407257,1.10517168045044,117.465454101562,1.0,0.348461717367172,34.9693794250488,17.8407573699951,1.0,0.144337564706802,0.0,0.283424496650696,6.0,0.0,36.4939994812012,8.29924201965332,67.463996887207
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,273.330596923828,672.15380859375,4.0,0.461856544017792,11.9989995956421,376.618408203125,49.5096664428711,20.3651351928711,10.1447868347168,0.0,1.9203,0.0,27.9633083343506,0.0,0.62237012386322,1.0,0.679357886314392,0.59799998998642,0.243494555354118,54.8277359008789,2.0,0.499705821275711,3.9799542427063,0.0,0.560315787792206,6.0,78.6937408447266,1.19055080413818,1.0,0.772051215171814,0.306486457586288,214.484680175781,0.0417476370930672,-0.209602192044258,2.0,0.160020217299461,0.154275611042976,1.76964461803436,-295.535430908203,-0.178969472646713,1.0,2.23134541511536,-29.14453125,8.11455249786377,6.0,2.29900169372559,0.838681280612946,0.152727723121643,4.55452919006348,5.0,0.382312327623367,3.1928083896637,0.316939204931259,0.0,0.0,1.36987388134003,0.0,0.0263523142784834,2.06448912620544,0.0,1.3185099363327,5.77777767181396,0.755928933620453,0.591188848018646,3.0,3.96000003814697,0.635903894901276,5.67237854003906,0.329299509525299,0.228400766849518,12.2125415802002,0.0,0.0,0.137019068002701,4.0,190.0,9.40492725372314,0.0,133.334854125977,183.72021484375,0.439684212207794,3.13287782669067,9.9344244003296,1.09899997711182,0.117851130664349,0.761327505111694,0.079056940972805,-0.605834722518921,0.151374712586403,347.079986572266,15.0,0.0748838111758232,131.570007324219,-0.0597450137138367,0.232307806611061,0.161318719387054,55.1635,0.0663094148039818,1.19055080413818,23.89111328125,2.04628753662109,0.327577978372574,0.721124768257141,0.285714285714286,19.9418907165527,829.302612304688,29.7742938995361,0.992799282073975,4.0,104.62890625,0.16666667163372,24.4680519104004,1.24000000953674,23.0,0.0,5.77777777777778,-144.166702270508,5.8127236366272,2.0,1041.14135742188,4.0417742729187,783.014221191406,0.16666667163372,2.22550916671753,22.2126979827881,3.96,131.57,-14.2171487808228,0.0,3.11289405822754,409.121551513672,0.0623398050665855,0.591078102588654,1.78974807262421,673.388610839844,0.0,1.25572001934052,31.9720726013184,26.2671375274658,1.0,0.70243114233017,0.0,0.16755622625351,12.0,1.0,31.4605007171631,16.0148620605469,58.8459167480469
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,172.898330688477,324.026306152344,0.0,0.413062900304794,11.9985628128052,154.615097045898,45.5980415344238,17.2317371368408,9.51022052764893,0.0,2.1578,2.0,9.11087322235107,0.0,0.859530866146088,0.0,1.07965326309204,-0.252600014209747,0.33808359503746,15.7275552749634,0.0,1.00505304336548,5.96430492401123,4.0,0.477168351411819,0.0,38.6415901184082,3.53277564048767,0.0,0.426709890365601,0.0922358259558678,189.444091796875,0.0475565008819103,-0.0105817737057805,0.0,0.138910114765167,-0.0277064293622971,2.00613451004028,-169.411209106445,-0.0334263518452644,0.0,2.69851565361023,-28.3663024902344,6.57718801498413,2.0,3.27736973762512,0.893356144428253,0.0158081334084272,3.36594414710999,2.0,0.495720654726028,2.71262574195862,0.378260344266891,0.0,0.0,1.3289430141449,0.0,0.0944911167025566,1.726802110672,0.0,1.10784435272217,2.93877553939819,0.0,0.439214527606964,0.0,1.75,0.0,6.98012638092041,0.243420630693436,0.139045834541321,6.49364757537842,2.0,0.0,0.0272772368043661,0.0,76.0,4.45455360412598,0.0,62.6484031677246,56.0236129760742,0.522831678390503,3.10677886009216,6.24378967285156,0.986000001430511,0.0,0.0136364111676812,0.0,-0.46754452586174,0.0555555559694767,166.039993286133,13.0,0.020833333954215,52.0400009155273,-0.0782859027385712,0.222222223877907,0.106643848121166,45.2868,0.0713018178939819,0.0,26.1454830169678,2.02545738220215,0.264489769935608,0.0,0.0,14.2358455657959,712.739501953125,22.4716911315918,0.952529728412628,2.0,68.6436309814453,0.5,26.3562355041504,1.67999994754791,16.0,0.0,2.93877551020408,-61.3848724365234,4.39026069641113,0.0,929.595031738281,3.34344482421875,777.261596679688,0.272165536880493,5.11154460906982,23.8331432342529,1.75,52.04,-10.2783155441284,0.0,2.35571956634521,323.700836181641,0.00209996174089611,0.537619769573212,1.30466866493225,340.129577636719,2.0,0.69780433177948,34.9701538085938,21.1207580566406,0.0,0.111111111938953,0.0,0.311913669109344,8.0,0.0,47.4878005981445,6.07924222946167,-16.5457534790039
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,400.489318847656,975.444030761719,5.0,0.491373032331467,11.8500003814697,607.082336425781,61.421688079834,29.5999393463135,9.11202049255371,0.0,3.139,0.0,47.2074699401855,1.0,0.562836349010468,0.0,0.646886765956879,1.60720002651215,0.202907934784889,88.5517883300781,1.0,0.592703223228455,4.8484673500061,3.0,0.622365117073059,6.0,87.0840377807617,2.19251728057861,1.0,0.943413078784943,0.295175641775131,243.006454467773,0.0459986552596092,-0.192517504096031,1.0,0.194654867053032,0.101118817925453,1.9326856136322,-368.361694335938,-0.101462237536907,0.0,2.90577626228333,-31.8217506408691,10.4518070220947,3.0,3.3189857006073,0.864670395851135,0.0606726258993149,6.0038890838623,3.0,0.293393820524216,3.99876475334167,0.315039604902267,0.0,0.0,1.39985728263855,0.5,0.0360843911767006,2.60123014450073,0.0,1.63279724121094,8.32320022583008,0.0,0.984897911548615,1.0,5.11999988555908,0.0,1.48509705066681,0.393091142177582,0.295127302408218,18.7144069671631,9.0,0.0,0.202849388122559,5.0,380.0,15.8209600448608,2.0,257.713165283203,390.654907226562,0.377634882926941,1.3896107673645,19.047435760498,3.10800004005432,0.0,0.632700800895691,0.0,-0.572438418865204,0.185395404696465,883.030029296875,24.0,0.0598527938127518,52.3199996948242,-0.0494513735175133,0.203614637255669,0.135329619050026,76.6129,0.0484449155628681,0.0,20.9089260101318,2.26074528694153,0.384042024612427,0.0,0.25,21.1624603271484,1156.28894042969,27.1031150817871,0.811611413955688,3.0,156.373626708984,15.8097629547119,26.4911079406738,2.89000010490417,34.0,0.0,8.3232,-237.039199829102,7.69137239456177,0.0,1424.09289550781,6.15531015396118,1304.24255371094,0.19245009124279,12.5101585388184,22.2656688690186,5.12,52.32,-20.4771614074707,0.0,4.77952146530151,556.411743164062,0.0338082201778889,0.593444585800171,3.41786193847656,973.392944335938,0.0,1.73710739612579,15.9959239959717,40.865894317627,0.0,1.12476408481598,0.0,0.120802402496338,10.0,0.0,84.3436965942383,18.6121044158936,157.482864379883
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,287.970397949219,304.103881835938,1.0,0.492045491933823,11.8500003814697,190.413635253906,28.833215713501,12.7721242904663,10.2320804595947,0.0,3.3698,0.0,19.2873420715332,0.0,1.08164691925049,0.0,1.71307837963104,0.0781999975442886,0.1916214376688,33.8957443237305,0.0,2.01303863525391,3.88489055633545,4.0,0.626146733760834,3.0,0.0,6.08364343643188,3.0,0.414024770259857,0.0636431500315666,171.938430786133,0.0277709923684597,-0.00506223505362868,2.0,0.196880087256432,-0.0196422412991524,2.71277952194214,-113.690231323242,-0.00350326765328646,0.0,4.74967050552368,-16.061092376709,8.06467533111572,2.0,6.65723514556885,1.0,-0.00234738457947969,4.95056247711182,0.0,0.440610438585281,3.84061884880066,0.320796608924866,0.0,0.0,1.30611157417297,0.0,0.0984654203057289,3.05057907104492,0.0,2.39064002037048,3.78559994697571,0.0,1.63413548469543,0.0,1.55555558204651,0.0,8.81331539154053,0.999377191066742,0.162112727761269,8.54245185852051,2.0,0.0,0.612310349941254,1.0,164.0,4.75312805175781,3.0,132.440124511719,87.5729141235352,0.373853296041489,0.965891659259796,5.87401247024536,4.86499977111816,0.096225045621395,0.373628795146942,0.0625,-0.247201681137085,0.315235257148743,574.030029296875,25.0,0.148308381438255,34.1399993896484,-0.0349223390221596,0.563661098480225,0.0,60.178,0.219811335206032,0.0,16.9089260101318,3.41569471359253,0.167309477925301,0.0,0.0588235294117647,18.2731170654297,1185.08459472656,26.7710227966309,1.04994332790375,0.0,79.0759963989258,7.9133334159851,26.8269233703613,2.45000004768372,26.0,0.0,3.7856,-52.2871398925781,6.75483989715576,0.0,1754.79528808594,5.88070917129517,1629.07995605469,0.348110347986221,15.7143325805664,23.4911079406738,1.55555555555556,45.82,-7.38663768768311,3.0,5.32672452926636,459.908813476562,0.0437378883361816,0.493269443511963,4.28990125656128,1168.42150878906,0.0,3.15757918357849,15.995922088623,31.1587238311768,0.0,2.24770522117615,0.0,0.399849474430084,9.0,0.0,12.6166000366211,13.2812767028809,116.031967163086
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,366.038330078125,884.570129394531,6.0,0.51260232925415,11.9985847473145,627.852172851562,45.2085380554199,20.0723304748535,11.3674831390381,0.0,2.172,0.0,40.8313407897949,3.0,4.84628915786743,3.0,4.73431158065796,2.28909993171692,0.206955119967461,86.9823150634766,0.0,2.88943338394165,5.21768760681152,0.0,0.709782242774963,8.0,89.057258605957,0.5,1.0,1.21746361255646,0.716129004955292,149.666763305664,0.0389221087098122,-0.558658480644226,1.0,0.162674844264984,0.404795527458191,3.23994326591492,-256.717926025391,-0.377963572740555,0.0,3.72170567512512,-25.1362056732178,12.3805389404297,7.0,2.95650362968445,0.827309727668762,0.273106426000595,9.28397274017334,9.0,2.52608823776245,10.0856027603149,0.358715116977692,0.335410207509995,0.0,1.46562242507935,0.57235711812973,0.0395284704864025,8.24663734436035,0.436790227890015,4.28214693069458,6.07438039779663,0.696238338947296,2.86309313774109,1.0,3.76923084259033,1.22054314613342,3.02943730354309,2.40738558769226,0.309434205293655,13.4399490356445,0.0,0.0,1.74768614768982,6.0,220.0,9.50698852539062,0.0,188.767837524414,323.786590576172,0.290217727422714,0.890167355537415,10.3514032363892,1.46399998664856,0.096225045621395,1.31355679035187,0.079056940972805,-0.497799873352051,0.232307806611061,601.099975585938,21.0,0.120451420545578,,-0.0487414337694645,0.300349175930023,0.172690272331238,69.046,0.159559890627861,0.0,43.8515243530273,2.61940336227417,0.280525952577591,1.0,0.375,40.168758392334,1267.97473144531,56.9230194091797,1.53326976299286,6.0,77.1839141845703,0.0,42.0769119262695,1.01999998092651,29.0,0.176776692271233,6.07438016528926,-132.390747070312,6.53948402404785,1.0,1659.59936523438,5.5490779876709,1393.51989746094,0.117851130664349,0.81649661064148,33.4333229064941,3.76923076923077,158.02,-12.962869644165,0.0,3.34803152084351,426.647857666016,0.0977352485060692,0.594304978847504,2.1934506893158,1041.43579101562,0.0,1.46130645275116,31.9742698669434,36.96630859375,1.0,0.777895987033844,1.0,0.194896817207336,4.0,0.0,70.3099975585938,30.8576908111572,216.371566772461
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,308.853668212891,521.575378417969,2.0,0.496817737817764,11.8500003814697,325.476928710938,47.1089935302734,24.5456275939941,10.9992933273315,0.0,3.0022,0.0,30.8791160583496,0.0,0.897750914096832,0.0,1.01845073699951,0.110399998724461,0.286995559930801,60.9621467590332,0.0,1.23275125026703,5.69485330581665,4.0,0.624026656150818,0.0,49.3917274475098,1.53261888027191,0.0,0.657613277435303,0.0403576269745827,186.0830078125,0.0495934709906578,-0.0137823885306716,0.0,0.117761731147766,-0.00323288724757731,1.62954914569855,-196.098449707031,-0.00263429433107376,0.0,1.96420383453369,-22.5633640289307,8.99824714660645,3.0,2.76322031021118,0.900205969810486,-0.016160037368536,5.44482946395874,3.0,0.600698351860046,4.38706636428833,0.339517831802368,0.0,0.0,1.42467844486237,0.0,0.0,3.01163721084595,0.0,2.02431726455688,5.36507940292358,0.0,1.59137761592865,0.0,3.5,0.0,6.12821960449219,0.807720065116882,0.105317510664463,14.4059801101685,8.0,0.0,0.476289659738541,2.0,240.0,11.9272193908691,0.0,152.863006591797,161.090469360352,0.375973373651505,3.51953148841858,12.1485319137573,0.731000006198883,0.0,0.768560945987701,0.0,-0.39620915055275,0.16666667163372,574.030029296875,18.0,0.0555555559694767,77.3399963378906,-0.0455883853137493,0.284517794847488,0.0997940301895142,65.8318,0.100116394460201,0.0,21.847728729248,1.71019971370697,0.370951473712921,0.0,0.125,19.6719417572021,1239.86193847656,28.3438816070557,0.98559856414795,2.0,92.0993118286133,8.69190216064453,25.3438816070557,2.45000004768372,27.0,0.0,5.36507936507936,-97.0563125610352,6.48749780654907,0.0,1581.14050292969,4.93752384185791,1375.40869140625,0.0,12.3619976043701,15.6719408035278,3.5,77.34,-11.1674365997314,0.0,3.60103964805603,445.544952392578,0.0533501319587231,0.588342845439911,3.21497464179993,951.536987304688,0.0,1.65425360202789,31.9720726013184,34.2215156555176,0.0,1.06531405448914,0.0,0.118714570999146,7.0,0.0,75.4600982666016,14.078483581543,122.770660400391
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,458.966247558594,857.549377441406,12.0,0.43660843372345,11.8900003433228,695.828857421875,33.4267234802246,15.0856275558472,6.56926965713501,0.0,4.5446,0.0,53.5564575195312,3.0,0.290619105100632,3.0,0.3820461332798,-1.63800001144409,0.186916083097458,109.024993896484,0.0,0.367020457983017,3.51460242271423,0.0,0.811415493488312,17.0,64.6875915527344,0.0,9.0,1.23016965389252,0.550389409065247,106.670265197754,0.0266701802611351,-0.579319775104523,1.0,0.299379050731659,0.583196222782135,1.43566012382507,-161.720504760742,-0.310027956962585,0.0,2.03033018112183,-18.3410968780518,11.6681098937988,4.0,1.88832521438599,0.885637521743774,-0.000262431451119483,7.08333921432495,4.0,0.182665541768074,4.42542695999146,0.348858267068863,0.0186432246118784,0.0,1.28280818462372,1.5,0.0,2.61653876304626,0.300000011920929,1.3947879076004,11.1111106872559,5.55088710784912,0.883842825889587,0.0,9.67901229858398,0.0,1.39999055862427,0.607617795467377,0.453915268182755,15.5475292205811,0.0,0.0,0.286433756351471,12.0,236.0,11.0140581130981,0.0,259.608062744141,393.586212158203,0.188584476709366,0.395814925432205,8.5329818725586,3.35999989509583,0.0,1.03647553920746,0.0,-0.285908907651901,0.0,1577.05004882812,18.0,0.0,54.5699996948242,-0.0324255898594856,0.0,0.114362478256226,70.1865,0.0,0.0,25.7482891082764,3.496994972229,0.281309098005295,0.0,0.75,26.7372817993164,571.311096191406,28.3796081542969,0.926776707172394,4.0,60.336597442627,8.99300861358643,26.721622467041,2.23000001907349,44.0,0.176776692271233,11.1111111111111,-91.4750213623047,6.1819806098938,0.0,599.830810546875,4.15165042877197,601.969177246094,0.0,0.0,26.721622467041,9.679012345679,54.57,-10.3743944168091,6.0,2.78033018112183,500.948913574219,0.0666649714112282,0.497341513633728,1.81066012382507,609.612976074219,0.0,1.46783006191254,30.973762512207,45.9614105224609,0.0,0.640165030956268,0.0,0.224922880530357,5.0,0.0,60.3110008239746,43.7025871276855,352.295959472656
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,235.955078125,300.206359863281,0.0,0.522717893123627,11.9967565536499,184.897094726562,42.5009536743164,19.4892120361328,8.57438373565674,0.0,1.5382,0.0,10.586462020874,1.0,0.441986858844757,0.0,0.569400668144226,0.767099976539612,0.354353904724121,19.4071102142334,1.0,0.627074122428894,4.12385606765747,2.0,0.615900039672852,0.0,105.513046264648,1.65096366405487,2.0,0.482626289129257,0.244870468974113,147.151062011719,0.0508715733885765,-0.141916289925575,1.0,0.340491086244583,0.0529459789395332,1.29197371006012,-115.309257507324,-0.0294161457568407,0.0,1.95425176620483,-23.011739730835,6.04011106491089,2.0,2.71106457710266,0.724585354328156,-0.00431009288877249,3.64682960510254,2.0,0.219913199543953,2.58179330825806,0.129109561443329,0.0,0.0,1.22187972068787,0.5,0.0240562614053488,1.79486393928528,0.0,1.22033607959747,3.1640625,0.0,0.839010834693909,1.0,1.60000002384186,0.0,7.12466716766357,0.366250514984131,0.266850382089615,6.7699990272522,4.0,0.0,0.177149802446365,0.0,108.0,4.53560066223145,1.0,90.3958358764648,70.8352127075195,0.384099990129471,11.9072799682617,7.46643686294556,0.76800000667572,0.0,0.225004643201828,0.0,-0.300985127687454,0.151374712586403,290.019989013672,14.0,0.0532932952046394,44.4799995422363,-0.0600662268698215,0.282117545604706,0.275414675474167,40.398,0.0708615332841873,0.0,12.5489377975464,2.0093936920166,0.252466917037964,0.0,0.0,12.9962759017944,629.067138671875,18.1028366088867,0.622008442878723,1.0,56.3744735717773,6.63197565078735,15.6604595184326,2.23000001907349,19.0,0.0,3.1640625,-44.1756820678711,4.72284078598022,0.0,830.081115722656,3.80187177658081,700.335083007812,0.0833333358168602,8.44211196899414,8.99627590179443,1.6,26.3,-8.81593894958496,2.0,3.1080687046051,277.593078613281,0.0332355499267578,0.570052206516266,2.60960268974304,352.019012451172,0.0,1.43704426288605,15.9977855682373,22.7783432006836,1.0,0.811929047107697,0.0,0.296808570623398,9.0,0.0,44.7696990966797,11.6196556091309,88.8040161132812
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,204.672409057617,619.138793945312,2.0,0.471858412027359,11.8500003814697,302.689422607422,79.3927612304688,29.3139533996582,8.88825702667236,0.0,-0.1391,0.0,16.7457904815674,0.0,0.391465961933136,0.0,0.371276557445526,0.202900007367134,0.241906017065048,26.5572357177734,1.0,0.387579053640366,3.89729380607605,3.0,0.488887816667557,5.0,246.203826904297,2.10257887840271,0.0,0.723014771938324,0.318831235170364,213.976623535156,0.070020355284214,-0.13157656788826,1.0,0.191587507724762,-0.0491743870079517,1.8026887178421,-316.449401855469,0.0268169119954109,3.0,1.80753147602081,-50.0788040161133,6.63664054870605,3.0,2.51422595977783,0.411908745765686,0.0216596145182848,3.52366209030151,4.0,0.27802911400795,2.41972279548645,0.292628884315491,0.0,0.0,1.28949248790741,0.0,0.0166666675359011,1.4178307056427,0.0,0.811644434928894,5.02422142028809,0.0,0.520403027534485,1.0,3.70370364189148,0.0,8.86641216278076,0.213545233011246,0.283392518758774,9.81144237518311,3.0,0.0,0.0839137211441994,2.0,157.0,7.61132860183716,1.0,85.685905456543,126.720634460449,0.511112213134766,3.57292485237122,12.2722578048706,0.888000011444092,0.0,1.31310315509836e-07,0.0,-0.755882322788239,0.0680413842201233,285.040008544922,15.0,0.0240562614053488,77.7600021362305,-0.119620017707348,0.184195280075073,0.588091254234314,44.4991,0.0354054644703865,0.0,16.0978755950928,2.20011401176453,0.331820279359818,0.0,0.153846153846154,14.3283681869507,652.186828613281,19.7670211791992,1.08377695083618,2.0,89.5811004638672,4.55655384063721,17.7670211791992,2.00999999046326,21.0,0.0,5.0242214532872,-132.481231689453,5.60484266281128,0.0,816.09326171875,3.85904479026794,706.653442382812,0.16666667163372,9.3907413482666,11.6604595184326,3.7037037037037,80.59,-20.9654426574707,0.0,2.49027848243713,172.445190429688,1.33833850668452e-08,0.525005161762238,2.07856464385986,450.573394775391,0.0,1.142218708992,15.9979238510132,24.3823432922363,0.0,0.638022303581238,0.0,0.224239602684975,13.0,0.0,50.4095001220703,9.70365619659424,-9.30421161651611
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,171.365112304688,195.719512939453,0.0,0.564610242843628,11.9985771179199,110.328758239746,35.2861785888672,12.268988609314,8.60701370239258,0.0,-0.3602,0.0,4.36415672302246,0.0,0.212132036685944,0.0,0.224999994039536,0.351799994707108,0.413182497024536,9.47980308532715,0.0,0.0,6.56010770797729,0.0,0.563708543777466,0.0,53.0438270568848,0.0,2.0,0.362928360700607,0.155081227421761,132.630844116211,0.040359053760767,-0.111370421946049,0.0,0.206047922372818,0.0383092723786831,0.40824830532074,-85.390754699707,-0.00447946460917592,0.0,0.433012694120407,-23.0171909332275,4.20306777954102,3.0,0.0,0.825511395931244,0.0,2.31420826911926,3.0,0.150000005960464,1.55571103096008,0.358138352632523,0.0,0.0,1.3378232717514,0.0,0.0,0.956023514270782,0.0,0.597213566303253,1.63265311717987,0.0,0.150000005960464,1.0,0.979591846466064,0.0,11.2200288772583,0.0,0.174878552556038,4.20976209640503,0.0,0.0,0.0,0.0,29.0,2.7353880405426,0.0,52.0942993164062,33.539493560791,0.436291486024857,1.5940625667572,3.72972297668457,0.122000001370907,0.144337564706802,0.276456505060196,0.0559016987681389,-0.280894368886948,0.144337564706802,114.029998779297,2.0,0.0750000029802322,63.189998626709,-0.0757154524326324,0.0,0.174488604068756,23.9281,0.0,0.5,12.847728729248,1.19791746139526,0.237329453229904,0.0,0.0,8.33452606201172,315.960357666016,11.9192867279053,0.288675129413605,2.0,40.3192405700684,1.0,5.33957052230835,1.46000003814697,12.0,0.0,1.63265306122449,-25.9584426879883,2.38962864875793,1.0,352.726928710938,1.64384686946869,90.0037307739258,0.0,1.0,0.0,0.979591836734694,63.19,-6.99713277816772,0.0,1.12993609905243,250.952117919922,0.0656703412532806,0.415074676275253,0.288675129413605,0.0,0.0,0.0,31.972677230835,14.3807582855225,1.0,0.0,0.0,0.284557074308395,3.0,1.0,26.6289005279541,10.8192415237427,38.7342681884766
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,178.066711425781,312.805877685547,0.0,0.41761103272438,11.9886379241943,190.739349365234,57.4466400146484,24.7175827026367,6.41464805603027,0.0,-0.1122,0.0,5.48019790649414,0.0,0.110381416976452,0.0,0.108120687305927,-1.00600004196167,0.32166463136673,10.1936168670654,2.0,0.0786290466785431,4.31948900222778,2.0,0.60976904630661,0.0,171.0498046875,0.5,0.0,0.65316504240036,0.276294201612473,113.956497192383,0.0846425294876099,-0.232659354805946,0.0,0.249284565448761,0.204133242368698,0.741581618785858,-122.066535949707,-0.158524662256241,2.0,1.09341299533844,-32.729061126709,3.94355487823486,4.0,1.02022004127502,0.414259552955627,0.0489036701619625,1.99824130535126,4.0,0.102456383407116,1.21483957767487,0.35608446598053,0.0,0.0,1.22987258434296,0.0,0.0,0.628162145614624,0.0,0.33919283747673,2.51999998092651,0.0,0.162909939885139,0.0,1.79999995231628,0.0,11.4508047103882,0.0372678004205227,0.312512814998627,4.71341943740845,2.0,0.0,0.0,0.0,54.0,2.62852263450623,0.0,51.9996147155762,55.7003173828125,0.39023095369339,2.24998354911804,7.2181077003479,-0.90200001001358,0.0,7.12661574198137e-09,0.0,-0.418002873659134,0.0833333358168602,88.0400009155273,7.0,0.0166666675359011,66.2399978637695,-0.112076908349991,0.16666667163372,0.585740447044373,25.3616,0.01490711979568,0.5,10.2689142227173,2.08489656448364,0.168250918388367,0.0,0.0,9.32892513275146,272.081604003906,12.6848487854004,0.577350258827209,2.0,33.2779426574707,1.0,8.66073799133301,1.46000003814697,12.0,0.0,2.52,-35.6462631225586,3.37694931030273,0.0,321.343566894531,2.19858479499817,214.64208984375,0.0,2.14913988113403,4.66002702713013,1.8,66.24,-9.55764484405518,0.0,1.73736357688904,120.973403930664,1.51198431552757e-09,0.456177026033401,0.971404492855072,70.2988433837891,0.0,0.451184451580048,15.9959182739258,13.5111722946167,1.0,0.0,0.0,0.442332118749619,8.0,0.0,26.2705993652344,7.01282787322998,64.110221862793
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,289.864013671875,244.595138549805,0.0,0.49034771323204,11.8500003814697,186.317092895508,22.9138603210449,12.075984954834,8.74811363220215,0.0,2.194,0.0,16.8346099853516,0.0,0.849679350852966,3.0,1.12373566627502,1.54589998722076,0.469850182533264,28.092830657959,0.0,1.08678770065308,6.11449337005615,4.0,0.761736750602722,0.0,26.4482822418213,3.53277564048767,0.0,0.489624679088593,0.0178787317126989,90.6664276123047,0.0317346081137657,-0.00826219841837883,0.0,0.193095520138741,0.00457697361707687,2.00613451004028,-58.2780342102051,-0.00885003712028265,0.0,2.69851565361023,-10.8378753662109,6.73205089569092,1.0,3.27736973762512,0.930496275424957,0.00672930618748069,3.44337558746338,1.0,0.527510583400726,2.8123927116394,0.280003368854523,0.0,0.0,1.26853287220001,0.0,0.0833333358168602,1.73803389072418,0.75,1.19118571281433,2.93877553939819,2.38110160827637,0.484116762876511,0.0,1.75,5.4989185333252,12.4267301559448,0.262891709804535,0.106902748346329,8.03569507598877,2.0,0.0,0.0240562614053488,0.0,76.0,4.26941204071045,3.0,110.302085876465,70.8993301391602,0.238263264298439,2.88764762878418,4.59528017044067,1.28900003433228,0.0,0.212384715676308,0.0,-0.153149470686913,0.0555555559694767,439.010009765625,13.0,0.020833333954215,26.0200004577637,-0.0284809656441212,0.222222223877907,0.0695037245750427,45.0654,0.0745281279087067,0.0,10.3599882125854,3.55389857292175,0.148479387164116,0.0,0.0,10.1661853790283,635.339721679688,14.3323707580566,0.952529728412628,1.0,34.5013389587402,0.5,13.664740562439,2.33999991416931,23.0,0.0,2.93877551020408,-22.1765670776367,4.39026069641113,0.0,836.310852050781,3.34344482421875,706.945068359375,0.272165536880493,5.11154460906982,7.16618537902832,1.75,26.02,-4.12414121627808,0.0,2.35571956634521,354.082153320312,0.0264301598072052,0.498181790113449,1.30466866493225,323.829498291016,0.0,0.69780433177948,14.0030784606934,25.6083087921143,0.0,0.111111111938953,0.0,0.44226399064064,7.0,0.0,47.3516006469727,13.5516910552979,199.19758605957
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,445.856628417969,875.387145996094,4.0,0.417240619659424,11.8500003814697,625.907653808594,51.3928375244141,27.6852741241455,9.92890167236328,0.0,3.4564,0.0,69.0469512939453,2.0,0.752023577690125,2.0,0.850901424884796,0.689499974250793,0.248343825340271,95.1942138671875,0.0,0.858596801757812,4.87375020980835,5.0,0.715006709098816,2.0,57.0762176513672,2.779865026474,0.0,1.00374901294708,0.316135227680206,177.713241577148,0.0443980284035206,-0.174412310123444,0.0,0.0884008780121803,0.00921253487467766,2.27757239341736,-249.479476928711,-0.00545046851038933,0.0,3.03219175338745,-23.7075634002686,11.0899991989136,3.0,3.80089616775513,0.90846860408783,-0.0432386286556721,5.98350477218628,3.0,0.402750372886658,4.10788059234619,0.121405206620693,0.0,0.0,1.09016275405884,0.0,0.0196418557316065,2.82867765426636,0.142857149243355,1.76278209686279,7.69526624679565,3.31477332115173,1.17620265483856,0.0,4.5,2.15939807891846,5.8348536491394,0.594694674015045,0.102096647024155,19.8699607849121,7.0,0.0,0.31417578458786,4.0,339.0,15.4180469512939,2.0,278.022766113281,390.297149658203,0.284993320703506,2.01036548614502,17.2637023925781,2.06800007820129,0.0,0.0934128239750862,0.0,-0.400082617998123,0.151374712586403,1027.03002929688,26.0,0.0518340393900871,44.4799995422363,-0.038019098341465,0.286596477031708,0.0915313884615898,79.3284,0.0656057596206665,0.0,20.9089260101318,4.35850095748901,0.331960648298264,0.0,0.2,21.4945526123047,1287.86193847656,27.660737991333,1.03025674819946,1.0,110.816627502441,10.7442169189453,27.9928302764893,2.89000010490417,36.0,0.0,7.69526627218935,-155.567886352539,7.71898174285889,0.0,1671.85388183594,6.43131732940674,1610.79870605469,0.0833333358168602,15.9827899932861,21.4945526123047,4.5,44.48,-14.7833223342896,0.0,4.75330495834351,566.49365234375,0.00470120878890157,0.551516950130463,3.89058780670166,1227.54162597656,0.0,2.49775695800781,15.9959239959717,42.1994819641113,0.0,1.51360106468201,0.0,0.219351261854172,17.0,0.0,86.6268005371094,21.756519317627,268.143371582031
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,274.359100341797,575.775268554688,0.0,0.516144335269928,11.9933423995972,350.384643554688,45.3161582946777,16.7855072021484,10.663480758667,0.0,2.3526,0.0,29.9710845947266,0.0,1.38155233860016,1.0,1.8607474565506,0.746500015258789,0.236165687441826,48.3049392700195,0.0,2.42774963378906,5.59734344482422,6.0,0.608544111251831,0.0,80.7562866210938,13.8563365936279,0.0,0.777172982692719,0.26698899269104,176.485977172852,0.0372312068939209,-0.0760945007205009,2.0,0.153319329023361,0.00300748273730278,3.985595703125,-225.390640258789,-0.0419346615672112,0.0,6.73738718032837,-28.5306491851807,9.85794830322266,3.0,10.8864765167236,0.820877969264984,-0.118898771703243,5.68495750427246,3.0,0.597574770450592,4.42252826690674,0.282074093818665,0.0,0.0,1.34783101081848,0.0,0.155536323785782,3.35151839256287,0.0,2.3164176940918,4.83555555343628,1.22054314613342,1.65098083019257,2.0,1.98347103595734,2.41710042953491,3.99950098991394,0.93836784362793,0.19644983112812,12.7823619842529,6.0,0.0,0.546919941902161,0.0,237.0,9.77409172058105,5.0,123.693458557129,157.969192504883,0.391455918550491,0.810043275356293,7.56766366958618,0.479000002145767,0.0,0.202427715063095,0.0,-0.499929219484329,0.175925925374031,655.030029296875,35.0,0.0642361119389534,60.1599998474121,-0.0632826015353203,0.445511013269424,0.179122015833855,68.8984,0.129106134176254,0.0,19.9089260101318,2.80584192276001,0.323490977287292,0.0,0.0,20.8303699493408,1571.24890136719,31.660737991333,1.33241188526154,3.0,79.5678405761719,5.15518665313721,38.321475982666,2.77999997138977,29.0,0.0,4.83555555555556,-101.616264343262,7.98535537719727,0.0,2338.84375,7.46243953704834,2515.92114257812,0.601001560688019,15.9953508377075,34.3729400634766,1.98347107438017,60.16,-12.8629035949707,0.0,6.25888252258301,370.088806152344,0.015836488455534,0.549612641334534,5.26281070709229,1942.91186523438,0.0,3.4858717918396,15.9959230422974,36.4387245178223,0.0,2.42994666099548,0.0,0.21950888633728,17.0,0.0,75.5550003051758,13.2812767028809,97.8731384277344
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,39.9799728393555,268.101379394531,1.0,0.494969993829727,11.998706817627,36.153247833252,51.8814735412598,10.0534267425537,10.1373453140259,0.0,0.1065,3.0,3.00985884666443,0.0,0.9801744222641,0.0,0.311786562204361,1.44840002059937,0.361522018909454,7.00831460952759,1.0,0.0,4.55999565124512,0.0,0.134849175810814,7.0,120.717552185059,0.0,0.0,0.121941938996315,0.377061873674393,256.499206542969,0.0339093841612339,-0.128912687301636,1.0,0.390266239643097,-0.186636686325073,2.5980761051178,-231.948120117188,0.127018436789513,1.0,0.577350258827209,-41.8280448913574,5.25714206695557,1.0,0.0,0.592829585075378,0.0,2.37857103347778,2.0,1.73886072635651,3.084144115448,0.247250869870186,0.364465743303299,0.0,1.30979859828949,0.0,0.176053673028946,0.727501928806305,0.0,0.0,1.85185182094574,0.0,0.0,1.0,2.66666674613953,0.0,12.0666036605835,0.0,0.3779536485672,3.15219235420227,0.0,0.0,0.0,1.0,29.0,1.60668075084686,0.0,11.8532304763794,10.7186851501465,0.865150809288025,0.0,2.98063206672668,1.02999997138977,0.0,0.507357537746429,0.0,-0.78234201669693,0.0,7.05000019073486,6.0,0.0,37.2999992370605,-0.141082569956779,0.0,0.407170414924622,25.9835,0.0,0.0,31.687198638916,1.03815400600433,0.132276967167854,0.0,0.166666666666667,12.5193958282471,348.811462402344,39.4321250915527,1.65470051765442,2.0,76.0466842651367,0.0,23.5919132232666,1.12999999523163,8.0,0.288675129413605,1.85185185185185,-68.7677917480469,3.52072596549988,0.0,404.315338134766,1.73205077648163,193.204498291016,0.866025388240814,0.0,0.0,2.66666666666667,40.13,-12.4011449813843,0.0,0.0,175.761642456055,0.160953879356384,0.567577719688416,0.0,0.0,3.0,0.0,34.9710578918457,12.3307933807373,0.0,0.0,0.0,0.329343497753143,3.0,0.0,28.1583003997803,3.31120705604553,-216.519241333008
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,450.502166748047,1020.70623779297,2.0,0.400640606880188,11.8500003814697,685.700439453125,74.2283477783203,39.7087135314941,12.5848503112793,0.0,3.7987,0.0,74.4399490356445,0.0,1.07362878322601,0.0,1.43117260932922,0.715399980545044,0.198703557252884,159.960388183594,0.0,1.76343166828156,5.68897008895874,4.0,0.671790182590485,0.0,96.221092224121,6.25644588470459,0.0,1.02251863479614,0.0644989758729935,220.09733581543,0.0592137537896633,-0.0209264773875475,0.0,0.122992366552353,-0.0105001097545028,2.98060655593872,-335.005798339844,-0.000790099904406816,0.0,4.43136072158813,-34.5196342468262,12.0829038619995,3.0,6.58400583267212,0.856514811515808,6.42779696136131e-06,7.04145193099976,3.0,0.58828341960907,5.19636726379395,0.354755908250809,0.0,0.0,1.22365581989288,0.0,0.0625,3.57229280471802,0.0,2.43646693229675,7.71349859237671,0.0,1.76880323886871,3.0,4.30839014053345,0.0,7.59628868103027,0.912832200527191,0.102252848446369,16.2140216827393,8.0,0.0,0.575890302658081,2.0,360.0,7.91932201385498,4.0,302.106506347656,459.830383300781,0.328209817409515,4.91384267807007,26.6286430358887,1.83599996566772,0.0,1.24064183235168,0.0,-0.499561667442322,0.25,1219.03002929688,33.0,0.0833333358168602,75.8899993896484,-0.0514757819473743,0.394337564706802,0.143485188484192,93.7375,0.087630569934845,0.0,23.079963684082,7.05405712127686,0.116318225860596,0.0,0.0833333333333333,24.498556137085,2014.00524902344,33.9971122741699,1.47713649272919,3.0,147.597152709961,17.5260677337646,33.9971122741699,3.22000002861023,39.0,0.0,7.71349862258953,-224.654724121094,9.63720607757568,0.0,2779.34350585938,7.81453371047974,2867.443359375,0.16666667163372,27.5189113616943,30.498556137085,4.30839002267574,75.89,-23.1488494873047,0.0,6.16699028015137,574.37841796875,0.0765166059136391,0.468259274959564,5.49236536026001,2584.720703125,0.0,3.44690561294556,14.0051031112671,48.0754814147949,0.0,2.60947561264038,0.0,0.435059100389481,22.0,0.0,101.539497375488,17.264518737793,230.404830932617
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,404.015960693359,740.136901855469,0.0,0.404050409793854,11.8900003433228,554.786071777344,48.2363777160645,19.8599376678467,12.049786567688,0.0,3.6366,0.0,36.592155456543,0.0,4.51252222061157,1.0,7.44281673431396,1.00919997692108,0.274389863014221,84.7531814575195,0.0,9.95773696899414,4.69311857223511,0.0,0.749572277069092,2.0,83.6368789672852,6.63197565078735,9.0,1.02929663658142,0.214740142226219,134.979370117188,0.0368462167680264,-0.0558813326060772,1.0,0.154402643442154,-0.0598264448344707,6.61532211303711,-185.350799560547,0.00350976292975247,1.0,10.8521718978882,-28.3764381408691,13.5288238525391,2.0,14.6849966049194,0.844828188419342,0.0169827360659838,8.91004180908203,2.0,1.63061356544495,8.25918865203857,0.459298551082611,0.141590550541878,0.0,1.38132965564728,0.0,0.750908970832825,7.59232664108276,0.25,6.30407047271729,5.25,4.58493947982788,4.97722721099854,3.0,2.11111116409302,2.30957436561584,5.93887710571289,3.62437033653259,0.13733471930027,11.1307020187378,0.0,2.14913988113403,2.74265050888062,0.0,399.0,6.17778921127319,2.0,217.762710571289,299.027099609375,0.250427722930908,2.2065441608429,10.7044143676758,2.48000001907349,0.0721687823534012,2.10399270057678,0.0721687823534012,-0.343881994485855,0.459775775671005,2139.02001953125,46.0,0.367199093103409,37.2999992370605,-0.0526469089090824,1.06862235069275,0.155171811580658,85.9458,0.756417214870453,0.0,23.5489387512207,2.84891963005066,0.166266843676567,0.0,0.0,25.6641845703125,2411.47387695312,41.6604614257812,2.3372950553894,2.0,72.7532501220703,12.3649597167969,48.3246421813965,3.44000005722046,48.0,0.227062076330185,5.25,-99.9032135009766,10.2627420425415,0.0,3814.57275390625,9.7725429534912,4048.82446289062,1.22124040126801,21.3989067077637,37.328369140625,2.11111111111111,37.3,-15.2947673797607,9.0,8.03020572662354,455.358428955078,0.189026072621346,0.517980754375458,6.55419063568115,3086.38525390625,0.0,5.0547513961792,15.995924949646,54.1406173706055,0.0,3.95161271095276,0.0,0.2559514939785,2.0,0.0,85.42919921875,29.3813819885254,269.036590576172
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,586.53173828125,5196.962890625,9.0,0.332396417856216,11.8500003814697,2528.54418945312,138.595245361328,51.0572929382324,12.9514112472534,0.0,8.5472,0.0,500.807189941406,0.0,3.23224592208862,0.0,4.06293201446533,-1.88810002803802,0.0701452046632767,1003.96228027344,0.0,4.86144018173218,5.68001699447632,13.0,0.486542642116547,3.0,173.062759399414,18.88157081604,0.0,2.09749031066895,0.799734055995941,618.977661132812,0.0423532947897911,-0.212200790643692,5.0,0.0689190328121185,-0.092287115752697,9.75463104248047,-2668.4189453125,-0.193650022149086,2.0,15.1041641235352,-87.5379638671875,27.5303115844727,14.0,22.2847156524658,0.856440126895905,-0.0661605224013329,16.5666046142578,16.0,1.86473214626312,12.7015790939331,0.253247946500778,0.0646305605769157,0.0,1.13693261146545,0.0,0.31756791472435,8.55436515808105,0.0,5.8026647567749,18.0697269439697,0.0,3.99051833152771,3.0,10.5024003982544,0.0,1.49574542045593,2.29762935638428,0.298490583896637,78.4783020019531,17.0,0.0,1.47760057449341,9.0,2337.0,71.563102722168,4.0,707.069458007812,3048.18359375,0.513457357883453,0.0692849680781364,61.5500450134277,1.7610000371933,0.0,1.00388944149017,0.0,-2.21351981163025,0.427491962909698,4404.18017578125,90.0,0.147771224379539,294.459991455078,-0.0726149156689644,0.787201344966888,0.143559873104095,193.9072,0.211281001567841,2.27475023269653,72.9166793823242,5.91130638122559,0.433912992477417,0.0,0.157894736842105,78.585693359375,4957.83544921875,101.971138000488,5.53934621810913,16.0,746.183349609375,19.4880809783936,112.312637329102,3.22000002861023,79.0,0.577350258827209,18.0697278911565,-3216.80395507812,24.2530994415283,1.0,7233.2666015625,19.0266170501709,7801.00830078125,1.34550678730011,39.8838005065918,117.219635009766,10.5024005486968,300.12,-105.52783203125,0.0,15.8087511062622,1032.44665527344,0.0127919362857938,0.551288247108459,13.1508207321167,7354.96240234375,0.0,9.19588184356689,31.9730758666992,99.1574096679688,0.0,7.29618787765503,0.0,0.0753240883350372,52.0,5.0,203.248397827148,44.7465896606445,-32.4459266662598
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,250.541366577148,215.289596557617,2.0,0.572100818157196,11.9989995956421,159.605407714844,28.5636444091797,14.7806606292725,6.13325881958008,0.0,-0.1403,0.0,4.71295738220215,0.0,0.0,1.0,0.0,-1.24100005626678,0.425365328788757,10.3498506546021,0.0,0.0,4.43042087554932,0.0,0.741352140903473,5.0,42.4704055786133,0.0,2.0,0.472272574901581,0.0258238483220339,87.410530090332,0.0437359884381294,-0.00787768792361021,0.0,0.2207190990448,-0.00440430734306574,0.0,-55.6841888427734,-0.000597664329688996,0.0,0.0,-13.7829837799072,3.49156379699707,2.0,0.0,0.874330043792725,-3.22642299579456e-05,1.84933531284332,2.0,0.0,0.95412415266037,0.399433463811874,0.0,0.0,1.52127301692963,0.0,0.0,0.394337564706802,0.0,0.144337564706802,4.0,1.41421353816986,0.0,0.0,4.0,0.0,12.1396741867065,0.0,0.00988201703876257,4.09623575210571,0.0,0.0,0.0,2.0,24.0,2.39994764328003,0.0,84.6709289550781,53.9389457702637,0.258647859096527,4.08686876296997,4.99515199661255,-0.00899999961256981,0.0,0.56994640827179,0.0,-0.164769574999809,0.0,176.020004272461,2.0,0.0,38.0499992370605,-0.0407838635146618,0.0,0.125669971108437,22.4811,0.0,0.0,5.71997594833374,1.12634181976318,0.189418241381645,0.0,0.5,4.52617311477661,124.469047546387,3.33237051963806,0.0,2.0,29.5405540466309,1.0,2.33237051963806,1.57000005245209,15.0,0.0,4.0,-18.8185768127441,1.35355341434479,1.0,90.4563446044922,0.70710676908493,53.7026214599609,0.0,0.0,1.16618525981903,4.0,38.05,-4.65798568725586,1.0,0.353553384542465,295.481475830078,0.13913905620575,0.549738824367523,0.0,21.8394508361816,0.0,0.0,14.1130771636963,14.1479301452637,0.0,0.0,0.0,0.274969965219498,2.0,0.0,22.1065998077393,9.61207008361816,163.130828857422
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,392.887176513672,1828.02587890625,6.0,0.452073484659195,11.9883060455322,953.041076660156,105.782234191895,42.3528633117676,11.6217594146729,0.0,1.5463,0.0,118.465751647949,0.0,1.46677803993225,0.0,1.64263105392456,-1.24890005588531,0.135082826018333,273.2109375,3.0,1.66931140422821,4.3900671005249,3.0,0.521349906921387,4.0,291.475463867188,4.64250040054321,0.0,1.26465785503387,0.638088941574097,360.708801269531,0.0562010183930397,-0.274603754281998,4.0,0.121322743594646,0.112113937735558,4.73117160797119,-874.984741210938,-0.258172333240509,1.0,6.77989387512207,-63.429370880127,14.6925964355469,8.0,8.36542320251465,0.613220512866974,0.0262050144374371,8.73405265808105,9.0,0.865191280841827,6.49956655502319,0.459919214248657,0.0361295826733112,0.0,1.53532934188843,0.0,0.113272249698639,4.34638118743896,0.0,2.77875185012817,10.3469390869141,0.0,1.82762670516968,4.0,6.49750089645386,0.0,4.02396774291992,0.970848202705383,0.294418752193451,28.1610794067383,8.0,0.0,0.53082811832428,6.0,742.0,23.3123207092285,1.0,296.078216552734,718.207946777344,0.478650093078613,3.83832931518555,31.9169464111328,0.386000007390976,0.0,1.7552809715271,0.0,-1.16107940673828,0.253436774015427,1180.09997558594,42.0,0.0766792371869087,,-0.084168940782547,0.32819864153862,0.386779457330704,100.5129,0.0830052196979523,1.40566754341125,39.4400520324707,3.0934784412384,0.370865404605865,0.0,0.2,41.0832366943359,2250.42944335938,53.6796188354492,2.51230525970459,9.0,271.828704833984,10.931378364563,55.6004219055176,2.33999991416931,42.0,0.20412415266037,10.3469387755102,-659.385009765625,12.5559740066528,2.0,3080.43408203125,9.69756984710693,2992.37060546875,0.580769538879395,16.0254917144775,50.1462745666504,6.49750096116878,149.03,-47.800121307373,0.0,7.64509916305542,462.120513916016,0.0623300299048424,0.623336553573608,5.90492820739746,2529.98168945312,0.0,3.71394181251526,31.9720726013184,52.3251037597656,1.0,2.47297692298889,0.0,0.10984942317009,28.0,1.0,108.446899414062,26.3368988037109,32.178394317627
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,287.094696044922,562.782409667969,2.0,0.407175213098526,11.8500003814697,370.721618652344,55.2502746582031,25.1189727783203,9.04888343811035,0.0,1.6347,0.0,18.9723262786865,2.0,0.603998422622681,0.0,0.697288453578949,0.208299994468689,0.297167658805847,38.4053230285645,1.0,0.635595858097076,5.37238645553589,3.0,0.658729910850525,4.0,99.6903457641602,2.94168281555176,1.0,0.850609302520752,0.38530245423317,148.735977172852,0.0576347075402737,-0.269063860177994,0.0,0.163438007235527,0.0828628167510033,1.98881256580353,-192.060806274414,0.0217187218368053,1.0,2.75419497489929,-30.1313018798828,7.06467485427856,3.0,3.0659646987915,0.771263599395752,-0.0648484751582146,4.01208829879761,3.0,0.288611769676208,2.79323816299438,0.314429879188538,0.0,0.0,1.28202140331268,0.365148365497589,0.0387340895831585,1.96140730381012,0.0,1.23318195343018,4.02216053009033,1.41036784648895,0.724303960800171,0.0,1.91999995708466,1.09204828739166,7.75210523605347,0.392604529857635,0.207053765654564,9.64002895355225,3.0,0.0,0.21534937620163,2.0,151.0,7.19109725952148,1.0,125.12467956543,161.571853637695,0.341270089149475,3.84698081016541,10.9476194381714,0.847000002861023,0.117851130664349,0.8536576628685,0.0294627826660872,-0.440677583217621,0.234708055853844,420.029998779297,17.0,0.0580769516527653,38.689998626709,-0.0691353380680084,0.301472395658493,0.228736400604248,47.7218,0.061677772551775,0.0,15.3234071731567,1.5952742099762,0.309471637010574,0.0,0.142857142857143,15.6604595184326,770.127380371094,21.7670211791992,0.735702276229858,1.0,64.8236999511719,3.41278743743896,19.3246440887451,2.23000001907349,23.0,0.0,4.02216066481994,-83.7059936523438,5.40972709655762,0.0,1032.09631347656,4.77893209457397,884.0751953125,0.201184466481209,9.72190475463867,13.6604595184326,1.92,38.69,-13.1321458816528,1.0,3.5890052318573,336.140319824219,0.088553436100483,0.560416281223297,2.52724933624268,593.815002441406,0.0,1.75920295715332,15.996922492981,26.6739292144775,1.0,1.22914946079254,0.0,0.165484383702278,8.0,0.0,51.972900390625,14.7640695571899,138.358734130859
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,287.70458984375,634.126281738281,6.0,0.490534484386444,11.9985313415527,363.306762695312,57.3327713012695,22.9937534332275,8.55247211456299,0.0,3.1124,2.0,23.2502136230469,2.0,0.368390560150146,0.0,0.393802672624588,1.80560004711151,0.280671060085297,48.3910713195801,0.0,0.464634537696838,4.93975114822388,2.0,0.572924971580505,4.0,36.4244689941406,0.333333343267441,4.0,0.723476469516754,0.456876963376999,214.463424682617,0.0457889623939991,-0.359446406364441,0.0,0.116886273026466,0.169556260108948,0.866025388240814,-270.819488525391,-0.0369979292154312,0.0,1.14982986450195,-34.3390159606934,9.22211170196533,2.0,1.43560826778412,0.927465558052063,0.00108274864032865,5.28674221038818,2.0,0.235702261328697,3.1680736541748,0.438649445772171,0.0,0.0,1.52519559860229,0.0,0.0,2.02333879470825,0.0,1.1988707780838,7.3125,0.0,0.88565182685852,0.0,4.88888883590698,0.0,5.49132394790649,0.424509078264236,0.184729650616646,10.5853872299194,4.0,0.0,0.210511818528175,6.0,220.0,7.86431169509888,2.0,144.476058959961,182.441040039062,0.427075028419495,4.23833084106445,11.5467281341553,0.955999970436096,0.0,1.34512519836426,0.0,-0.539300560951233,0.0833333358168602,494.040008544922,15.0,0.0277777779847383,18.4599990844727,-0.0683815255761147,0.117851130664349,0.0725344195961952,57.46,0.039283711463213,0.0,30.9744453430176,1.37595045566559,0.30720528960228,0.0,0.428571428571429,19.2318420410156,763.223937988281,22.5281562805176,0.40824830532074,2.0,107.696678161621,8.98752880096436,20.2318420410156,2.11999988555908,26.0,0.0,7.3125,-135.99690246582,5.17120838165283,0.0,894.891662597656,3.89817810058594,816.881103515625,0.0,7.88308000564575,17.2318420410156,4.88888888888889,18.46,-17.2439575195312,0.0,2.79443311691284,465.743560791016,0.127073779702187,0.596011638641357,2.31893181800842,619.214294433594,2.0,1.35105729103088,34.970157623291,31.5655155181885,0.0,0.819035589694977,0.0,0.129985839128494,6.0,0.0,61.850399017334,17.7904834747314,73.2411651611328
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,240.085189819336,99.9907836914062,0.0,0.522735774517059,11.9985990524292,67.875244140625,19.8659858703613,8.18259811401367,7.406005859375,0.0,2.1489,1.0,3.9368634223938,0.0,0.327326834201813,2.0,0.0,1.8507000207901,0.491586685180664,8.47970390319824,1.0,0.0,5.41268491744995,0.0,0.678815007209778,5.0,0.0,0.0,0.0,0.191909953951836,0.0280767232179642,113.597602844238,0.0231354143470526,-0.0164020527154207,0.0,0.290856301784515,0.00947097409516573,0.40824830532074,-32.1155395507812,-0.00710728205740452,0.0,0.0,-11.6833868026733,4.21124362945557,0.0,0.0,1.0,0.0,1.94332885742188,0.0,0.288675129413605,1.40467715263367,0.333332419395447,0.0,0.0,1.40474486351013,0.0,0.0,0.654653668403625,0.5,0.0,2.25,1.0,0.0,1.0,4.0,2.0,34.2148933410645,0.0,0.0883190557360649,3.75113201141357,0.0,0.0,0.0,0.0,19.0,1.88827097415924,1.0,84.9140014648438,24.0063076019287,0.321184992790222,6.58232688903809,2.8940441608429,1.71300005912781,0.0,0.261889040470123,0.0,-0.0908032283186913,0.0,101.01000213623,2.0,0.0,0.0,-0.0330335199832916,0.0,0.0,25.284,0.0,0.0,12.7127532958984,1.60097193717957,0.127540230751038,0.0,0.0,5.95173740386963,177.264175415039,5.95173740386963,0.40824830532074,0.0,40.1775169372559,0.0,5.90347480773926,1.78999996185303,12.0,0.0,2.25,-11.3587131500244,1.80209517478943,0.0,156.362060546875,0.81649661064148,62.833869934082,0.0,1.0,0.0,4.0,0.0,-4.13221311569214,0.0,0.0,353.682800292969,0.0698160007596016,0.548676669597626,0.0,0.0,1.0,0.0,34.9693794250488,13.8875513076782,0.0,0.0,0.0,0.426797032356262,2.0,0.0,24.7329006195068,8.07244873046875,126.487586975098
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,153.39176940918,89.1566696166992,1.0,0.799145817756653,11.9989070892334,43.5080299377441,30.0631427764893,7.23882389068604,8.54524803161621,0.0,1.7762,0.0,2.00624060630798,0.0,0.0,0.0,0.0,1.80079996585846,0.5,5.06532096862793,0.0,0.0,6.54528713226318,0.0,0.487995237112045,4.0,0.0,0.0,2.0,0.138414934277534,0.0663592517375946,160.938690185547,0.0230293441563845,-0.0165898129343987,0.0,0.168603703379631,-0.0331796258687973,0.0,-45.6486396789551,0.0165898129343987,0.0,0.0,-22.8243198394775,5.34213542938232,0.0,0.0,1.0,0.0,3.27746033668518,0.0,0.0,1.96396100521088,0.5,0.0,0.0,1.70620167255402,0.0,0.0,1.92857146263123,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,40.1812171936035,0.0,0.0982715487480164,2.6099579334259,0.0,0.0,0.0,1.0,14.0,1.41951978206635,0.0,48.2157020568848,13.6758985519409,0.512004733085632,4.50170278549194,2.27538275718689,2.41599988937378,0.0,0.400551557540894,0.0,-0.145225003361702,0.0,37.0200004577637,1.0,0.0,0.0,-0.072612501680851,0.0,0.0,27.588,0.0,0.0,90.5161819458008,0.78988653421402,0.157914578914642,0.0,0.333333333333333,14.3053512573242,184.801040649414,13.3053512573242,0.0,0.0,50.5879287719727,1.0,44.2580909729004,1.46000003814697,8.0,0.0,3.0,-14.3487567901611,1.0,0.0,111.886520385742,0.5,42.9221534729004,0.0,0.0,0.0,4.0,0.0,-7.17437839508057,0.0,0.0,314.330444335938,0.153470501303673,0.407055795192719,0.0,0.0,2.0,0.0,78.91943359375,12.2871723175049,0.0,0.0,0.0,0.30264338850975,0.0,0.0,26.6226005554199,6.95282793045044,-7.54692363739014
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,291.804138183594,260.163787841797,4.0,0.462428510189056,11.9989995956421,216.993560791016,29.1692790985107,15.315655708313,6.8876428604126,0.0,0.6399,0.0,9.60286045074463,0.0,0.0,1.0,0.0,-1.81700003147125,0.364396899938583,20.219388961792,0.0,0.0,4.54934692382812,0.0,0.83406513929367,7.0,49.6567993164062,0.0,4.0,0.620233714580536,0.0258236769586802,58.0535888671875,0.04377681016922,-0.00787866022437811,0.0,0.189083307981491,-0.0044085425324738,0.0,-43.170238494873,-0.000586994865443558,0.0,0.0,-13.8536233901978,4.90577745437622,2.0,0.0,0.858065724372864,-3.65888299711514e-05,2.84933519363403,2.0,0.0,1.6612309217453,0.312318742275238,0.0,0.0,1.31196558475494,0.0,0.0,0.924667656421661,0.0,0.477062076330185,6.0,1.80720400810242,0.197168782353401,0.0,6.0,0.0,13.8554954528809,0.0721687823534012,0.0101735107600689,7.59101295471191,0.0,0.0,0.0,4.0,54.0,6.09750509262085,0.0,102.089942932129,75.916877746582,0.165934845805168,2.40099024772644,5.35830068588257,1.12899994850159,0.0,0.498858362436295,0.0,-0.123393692076206,0.0,358.019989013672,4.0,0.0,38.0499992370605,-0.0395978763699532,0.0,0.141934260725975,31.7151,0.0,0.0,7.71997594833374,0.994649410247803,0.352439880371094,0.0,0.666666666666667,6.52617311477661,231.511245727539,5.33237028121948,0.0,2.0,20.3104972839355,3.96540641784668,4.33237028121948,1.78999996185303,21.0,0.0,6.0,-15.1034421920776,2.06066012382507,1.0,192.682723999023,1.20710682868958,147.21760559082,0.0,0.0,3.33237051963806,6.0,38.05,-4.84679746627808,3.0,0.676776707172394,300.200927734375,0.0657169669866562,0.537218391895294,0.353553384542465,100.870391845703,0.0,0.176776692271233,14.1130790710449,20.3351020812988,0.0,0.0,0.0,0.131029859185219,2.0,0.0,27.9298000335693,13.9848976135254,233.750564575195
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,307.296600341797,566.369445800781,4.0,0.514477968215942,11.8900003433228,309.364959716797,38.7801361083984,9.01406669616699,11.2567577362061,0.75,4.8951,0.0,32.4933471679688,0.0,2.22545623779297,5.0,3.36472344398499,2.70040011405945,0.125847011804581,65.1378021240234,0.0,4.67701101303101,4.04108572006226,6.0,0.546224653720856,3.0,0.0,9.1254653930664,0.0,0.549901187419891,0.168144136667252,255.286209106445,0.0160226486623287,0.00171384727582335,6.0,0.136591956019402,0.0355513580143452,5.16160917282104,-257.004516601562,0.0405692979693413,0.0,9.61419677734375,-29.7660694122314,12.291130065918,6.0,15.6609668731689,1.0,-0.225870013237,6.01626539230347,0.0,1.84200847148895,5.69214963912964,0.411721110343933,0.25,0.0,1.49390697479248,0.0,0.355205088853836,3.19214963912964,2.69217324256897,2.43341207504272,6.62993574142456,0.0,1.56937325000763,0.0,3.67346930503845,10.4086446762085,4.91005277633667,0.61147803068161,0.171808674931526,10.8162240982056,0.0,2.87174582481384,0.308880150318146,4.0,227.0,6.02321147918701,3.0,172.879776000977,174.043411254883,0.453775346279144,0.257737994194031,5.07115888595581,4.47599983215332,0.0,0.94075071811676,0.0,-0.45682966709137,0.0370370373129845,876.090026855469,39.0,0.015625,102.419998168945,-0.0529096685349941,0.156742617487907,0.0,81.082,0.0600256361067295,0.0,26.7267780303955,3.85226202011108,0.167651161551476,0.0,0.19047619047619,24.8193511962891,1476.658203125,38.3130722045898,3.18048405647278,0.0,143.61962890625,0.0,44.9793281555176,1.78999996185303,36.0,0.288675129413605,6.62993572084481,-144.586318969727,10.0741443634033,0.0,2230.90649414062,6.56723546981812,2508.83959960938,0.94275861978531,0.0,58.5458374023438,3.6734693877551,137.46,-16.7458782196045,0.0,6.31524085998535,562.582824707031,0.0869758874177933,0.56770783662796,4.6909294128418,2415.4072265625,0.0,2.74658060073853,15.9999418258667,39.2338943481445,0.0,1.30857837200165,0.0,0.356155902147293,15.0,0.0,38.7883987426758,20.1661052703857,52.0103759765625
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,179.10009765625,104.354988098145,0.0,0.523467063903809,11.8500003814697,66.365348815918,17.3924980163574,11.0608911514282,6.39342927932739,0.0,1.6866,,4.1154613494873,,0.0,0.0,0.0,1.40339994430542,0.16666667163372,8.17278099060059,0.0,0.0,6.09337520599365,0.0,0.635957598686218,0.0,0.0,0.0,0.0,0.235653400421143,0.0,102.522605895996,0.0392755679786205,0.0,,0.16666667163372,0.0,0.0,-37.9896392822266,0.0,,0.0,-6.33160638809204,3.46410155296326,0.0,0.0,1.0,0.0,2.0,0.0,0.0,1.15470051765442,0.515548586845398,0.0,0.0,1.5624794960022,0.0,0.0,0.666666686534882,0.0,0.38490018248558,2.22222232818604,0.0,0.222222223877907,0.0,1.33333337306976,0.0,2.88803458213806,0.0,0.0882962495088577,4.05732011795044,6.0,0.0,0.0,0.0,36.0,2.02867126464844,0.0,50.4386558532715,18.6899890899658,0.364042401313782,5.8033504486084,3.11499810218811,2.08200001716614,0.0,2.61154387004581e-09,0.0,-0.134895518422127,0.125,114.0,3.0,0.0370370373129845,0.0,-0.0224825851619244,0.0,0.0,26.442,0.0,0.0,6.0,2.02864861488342,0.125002101063728,0.0,0.0,6.0,233.878387451172,6.0,0.0,0.0,28.8726940155029,9.1254653930664,3.0,2.11999988555908,12.0,0.0,2.22222222222222,-10.6987447738647,2.12132024765015,,233.878387451172,1.5,116.939193725586,0.0,0.0,0.0,1.33333333333333,0.0,-1.78312420845032,0.0,1.06066012382507,281.622711181641,6.43662290134017e-10,0.523463845252991,0.75,0.0,0.0,0.0,12.1500539779663,14.5607576370239,0.0,0.0,,0.499997198581696,6.0,,30.9557991027832,6.559241771698,76.5774993896484
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,72.5603179931641,374.955291748047,0.0,0.487662315368652,11.9985628128052,72.006462097168,54.6971244812012,4.20565462112427,11.6940746307373,0.0,3.6444,6.0,8.57781600952148,0.0,4.48108768463135,0.0,6.42127370834351,4.16340017318726,0.16666667163372,17.8391609191895,0.0,9.34938430786133,7.54407739639282,0.0,0.192040130496025,0.0,0.0,9.1254653930664,0.0,0.190574288368225,0.298728197813034,305.279022216797,0.0111308004707098,3.46944695195361e-18,0.0,0.108260042965412,-0.149364098906517,3.64273452758789,-302.948822021484,-0.0746820494532585,0.0,4.97606754302979,-50.4914703369141,10.2674617767334,0.0,7.01965713500977,1.0,-3.46944695195361e-18,5.92792224884033,0.0,1.30930733680725,5.69027423858643,0.385026723146439,0.0,0.0,1.30560612678528,0.0,0.857142865657806,5.8567099571228,0.0,3.38137316703796,3.3950617313385,0.0,1.95223665237427,0.0,1.5625,0.0,8.81879997253418,0.998824298381805,0.146525427699089,5.27741050720215,0.0,0.0,0.28571429848671,0.0,102.0,2.32553482055664,0.0,27.4161434173584,27.2068748474121,0.807959854602814,0.0,1.58906173706055,3.83400011062622,0.0,0.793833434581757,0.0,-0.801792681217194,0.0370370373129845,192.059997558594,21.0,0.0370370373129845,0.0,-0.133632123470306,0.222222223877907,0.0,57.846,0.251976311206818,0.0,58.2765197753906,2.15804243087769,0.0804937183856964,0.0,0.0,23.7104244232178,1349.00231933594,41.4208488464355,1.15470051765442,0.0,115.34642791748,0.0,90.6973724365234,1.46000003814697,18.0,0.0,3.39506172839506,-114.46598815918,5.154700756073,0.0,1878.3134765625,4.97606754302979,1810.26770019531,0.666666686534882,0.0,69.986946105957,1.5625,0.0,-19.0776653289795,6.0,2.87293410301208,377.83935546875,0.150421008467674,0.432917088270187,1.65868926048279,871.111022949219,6.0,0.829344630241394,34.9739570617676,27.6407585144043,0.0,0.222222223877907,0.0,0.408920705318451,0.0,0.0,54.0810012817383,9.07924175262451,-232.718704223633
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,246.141952514648,269.437194824219,0.0,0.481027275323868,11.9935121536255,197.430526733398,32.5645408630371,18.1680603027344,8.23973178863525,0.0,1.1594,0.0,10.8616037368774,0.0,0.526780605316162,1.0,0.428561210632324,-0.543600022792816,0.377007991075516,18.7468185424805,0.0,0.475100815296173,5.62202215194702,3.0,0.732751548290253,0.0,41.0272369384766,1.65096366405487,0.0,0.587740242481232,0.0318416431546211,89.7726440429688,0.0540853552520275,-0.00993948988616467,0.0,0.154730126261711,0.000478020549053326,1.47827804088593,-72.0066680908203,-0.0151079334318638,0.0,1.55802857875824,-14.3964786529541,5.38675117492676,2.0,2.07593297958374,0.877864062786102,0.0118729267269373,2.81538414955139,2.0,0.323895931243896,2.11602544784546,0.143595695495605,0.0,0.0,1.16079819202423,0.0,0.0481125228106976,1.30329406261444,0.0,0.658956468105316,2.72222232818604,1.14471423625946,0.423842519521713,0.0,1.70414197444916,1.5,8.09467124938965,0.117556966841221,0.0511917434632778,6.89272356033325,3.0,0.0,0.0138888889923692,0.0,67.0,4.55703639984131,1.0,82.6826782226562,66.3197937011719,0.267248421907425,2.43371558189392,6.1029167175293,0.0130000002682209,0.0,0.097299039363861,0.0,-0.214360028505325,0.0680413842201233,289.019989013672,10.0,0.0240562614053488,52.0400009155273,-0.0428575575351715,0.20412415266037,0.122135914862156,40.0038,0.0518340393900871,0.0,9.7199764251709,2.23838782310486,0.24585297703743,0.0,0.0,9.33237075805664,502.644897460938,12.664740562439,0.760079681873322,2.0,30.1559429168701,1.65096366405487,10.8309259414673,2.00999999046326,19.0,0.0,2.72222222222222,-24.1880893707275,3.87279200553894,0.0,632.385803222656,2.86036610603333,483.969482421875,0.16666667163372,5.85380077362061,4.69235849380493,1.70414201183432,52.04,-4.83598756790161,0.0,1.81676292419434,294.887359619141,0.014116195961833,0.536175191402435,1.33160018920898,168.950820922852,0.0,0.504473328590393,14.0092802047729,21.1879291534424,0.0,0.0680413842201233,0.0,0.324746519327164,8.0,0.0,42.3373985290527,9.61207008361816,156.36930847168
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,548.768737792969,1068.57861328125,10.0,0.405094683170319,11.8500003814697,814.597229003906,52.1737899780273,22.246711730957,11.5755014419556,0.0,5.3212,0.0,126.509086608887,2.0,1.37870669364929,2.0,1.54764199256897,-2.11150002479553,0.212721720337868,253.176467895508,0.0,1.69841468334198,5.14809465408325,3.0,0.762318551540375,13.0,89.9932098388672,2.40685200691223,9.0,1.13159251213074,0.386446088552475,171.09928894043,0.0309038739651442,-0.231090471148491,1.0,0.107027642428875,0.0437207035720348,2.40871000289917,-253.981307983398,-0.000599027262069285,0.0,3.17280125617981,-29.9270782470703,14.2652168273926,3.0,3.85120058059692,0.874986529350281,0.00975646916776896,9.23765277862549,3.0,0.734216749668121,7.16461944580078,0.434982717037201,0.0,0.0,1.42374205589294,0.267261236906052,0.116078779101372,5.09444665908813,0.100000001490116,3.43199157714844,9.98810958862305,4.49533557891846,2.28554344177246,0.0,6.20408153533936,1.33920276165009,5.40380144119263,1.4615181684494,0.206122294068336,27.4981307983398,3.0,0.0,0.975509405136108,10.0,535.0,21.9373683929443,1.0,395.041076660156,586.402526855469,0.237681463360786,0.562101125717163,16.0146961212158,4.09899997711182,0.117851130664349,0.98874568939209,0.0294627826660872,-0.352816492319107,0.234708055853844,2139.0400390625,27.0,0.0580769516527653,54.7400016784668,-0.0415730066597462,0.310301214456558,0.12501348555088,92.2515,0.0647992268204689,0.0,30.4511604309082,4.57201814651489,0.348332494497299,0.0,0.434782608695652,30.2243385314941,1632.63549804688,36.7763748168945,1.00886201858521,1.0,123.168907165527,14.6993274688721,32.6642150878906,3.0,50.0,0.0,9.98810939357907,-182.833023071289,8.87685298919678,0.0,2036.595703125,7.08782720565796,1920.20861816406,0.25,11.2608127593994,29.6698150634766,6.20408163265306,54.74,-21.5435466766357,8.0,5.30308437347412,629.874816894531,0.035956833511591,0.583664655685425,3.80213856697083,1657.91027832031,0.0,2.56817173957825,31.9720726013184,55.6562042236328,1.0,1.8323472738266,0.0,0.16626650094986,8.0,0.0,87.2708969116211,38.8197975158691,377.669464111328
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,284.388061523438,341.004852294922,1.0,0.385079056024551,11.8500003814697,236.120574951172,32.1931114196777,20.1788997650146,9.94457149505615,0.0,2.9358,0.0,19.7033386230469,0.0,0.53222930431366,0.0,0.707068979740143,1.21889996528625,0.363657981157303,40.0680160522461,0.0,0.750154256820679,6.19622468948364,3.0,0.692425847053528,0.0,19.5564136505127,2.38110160827637,0.0,0.574904561042786,0.0153520172461867,126.324584960938,0.0491314306855202,-0.00508630322292447,0.0,0.149490654468536,-0.00231678085401654,1.44017744064331,-104.884269714355,-0.000261752778897062,0.0,2.34362530708313,-12.0142116546631,7.27350282669067,1.0,3.05891346931458,0.952384173870087,-1.1171975529578e-05,4.27670907974243,1.0,0.238835453987122,2.95327591896057,0.329716742038727,0.0,0.0,1.23863863945007,0.0,0.0481125228106976,2.04558372497559,0.0,1.3776113986969,4.48148155212402,0.0,0.885475873947144,0.0,2.26843094825745,0.0,7.11184597015381,0.359116762876511,0.0924354642629623,9.36074447631836,9.0,0.0,0.194355383515358,1.0,151.0,6.64470195770264,2.0,116.801773071289,96.9777069091797,0.30757412314415,4.52733707427979,8.28772926330566,2.16000008583069,0.0,0.924229383468628,0.0,-0.255371421575546,0.185395404696465,469.010009765625,17.0,0.0598527938127518,26.0200004577637,-0.0292521119117737,0.190371423959732,0.0476158075034618,56.2904,0.0459639020264149,0.0,13.3599882125854,1.79181301593781,0.28238570690155,0.0,0.0714285714285714,14.1661853790283,909.963134765625,18.3323707580566,0.538451671600342,1.0,51.8831062316895,12.4071960449219,17.498556137085,2.67000007629395,24.0,0.0,4.48148148148148,-43.0772972106934,5.32368564605713,0.0,1179.61767578125,4.43315410614014,1079.26013183594,0.164266422390938,11.3998241424561,13.498556137085,2.26843100189036,26.02,-4.93438863754272,0.0,3.60758376121521,391.156219482422,0.0987346023321152,0.523842871189117,2.79330086708069,752.67529296875,0.0,1.37313032150269,14.003080368042,29.554723739624,0.0,0.885919213294983,0.0,0.191417798399925,13.0,0.0,63.0211982727051,11.3652772903442,158.0634765625
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,442.102996826172,3463.29565429688,4.0,0.424023121595383,11.8500003814697,1958.36242675781,121.832458496094,42.808967590332,11.9616804122925,0.0,-0.436299999999997,2.0,100.679069519043,0.0,3.1832914352417,1.0,3.98633313179016,-0.244200006127357,0.0887326970696449,303.980377197266,5.0,4.72932100296021,4.74484443664551,1.0,0.565462112426758,2.0,285.323822021484,19.2144622802734,5.0,2.50480055809021,1.16181898117065,339.74072265625,0.0547538697719574,-0.47065606713295,1.0,0.052032433450222,-0.299022048711777,6.73656511306763,-1504.93322753906,0.440170526504517,6.0,10.4795894622803,-79.0234832763672,22.0591220855713,12.0,14.8622303009033,0.63506281375885,-0.359921753406525,12.8881978988647,12.0,1.40929567813873,9.91901016235352,0.410469800233841,0.0,0.0,1.24475622177124,0.0,0.370145112276077,7.32613372802734,0.0,4.81914091110229,15.2908163070679,1.35092091560364,3.11802864074707,5.0,8.28341865539551,2.29744696617126,2.55480337142944,1.82232105731964,0.23073610663414,17.6179580688477,5.0,0.0,1.06005012989044,4.0,845.0,7.44384717941284,1.0,345.655426025391,1531.13342285156,0.434537887573242,0.0,33.4699249267578,-0.224000006914139,0.078567422926426,4.12082958221436,0.0608580633997917,-1.92485177516937,0.349918752908707,3635.13989257812,66.0,0.230946183204651,191.130004882812,-0.101073250174522,0.494111806154251,0.364937156438828,131.2098,0.307199597358704,1.31381452083588,60.6467323303223,6.05328178405762,0.0668860599398613,0.907166600227356,0.1,48.0561561584473,3273.79467773438,71.5578842163086,2.69691157341003,12.0,265.624145507812,9.02996730804443,95.026123046875,2.55999994277954,69.0,0.0,15.2908163265306,-1176.62255859375,16.0511131286621,0.0,4550.19775390625,13.6519556045532,5012.822265625,0.8179891705513,25.1398105621338,97.2655029296875,8.28341855368882,191.13,-61.7840156555176,9.0,10.9723310470581,496.519897460938,0.233899384737015,0.410263359546661,8.37149620056152,5307.51708984375,2.0,5.23039579391479,34.969856262207,78.3845825195312,2.0,3.71516728401184,1.0,0.343585878610611,6.0,4.0,138.330795288086,42.9474182128906,102.362258911133
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,,2.0,,11.9989995956421,,,,9.9207592010498,0.0,2.2471,0.0,,0.0,0.765248000621796,0.0,1.03887152671814,0.392899990081787,,,0.0,0.891359627246857,3.41176962852478,2.0,,2.0,,2.52506470680237,1.0,,0.354995012283325,,,-0.179683208465576,2.0,,-0.0371492840349674,2.28916168212891,,0.132507562637329,0.0,2.90863704681396,,7.83586072921753,3.0,3.23302745819092,,-0.112590871751308,4.8716835975647,3.0,0.413168996572495,3.80042028427124,,0.0,0.142857149243355,,0.666666686534882,0.0328403674066067,2.74217414855957,0.0,1.9956511259079,4.24489784240723,0.0,1.02717709541321,1.0,2.34319519996643,0.0,,0.581731975078583,0.277895539999008,,2.0,0.0,0.307600766420364,2.0,181.0,,0.0,,,,,,1.60199999809265,0.235702261328697,,0.159020692110062,,0.321975260972977,302.070007324219,16.0,0.159856364130974,,,0.435857951641083,,51.0484,0.137766435742378,0.0,23.5311241149902,,,0.200000002980232,0.133333333333333,20.775426864624,928.041931152344,30.74365234375,1.12200844287872,2.0,,1.31037068367004,21.5993919372559,1.46000003814697,21.0,0.0,4.24489795918367,,6.25553274154663,1.0,1258.33752441406,4.85859775543213,872.698608398438,0.25,5.69378614425659,20.5513858795166,2.34319526627219,126.84,,4.0,3.76564860343933,,,,2.46063017845154,741.372985839844,0.0,1.74958980083466,31.9720726013184,25.5935516357422,2.0,0.952015101909637,0.0,,8.0,0.0,29.1082000732422,13.7644491195679,
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,529.452270507812,1972.58715820312,5.0,0.510231971740723,11.8900003433228,1501.07189941406,79.1889266967773,31.0531692504883,13.0476455688477,0.0,2.73910000000001,0.0,73.2911834716797,0.0,7.30545854568481,5.0,11.6532392501831,-0.759100019931793,0.13845020532608,189.705810546875,0.0,16.2653503417969,5.33646059036255,0.0,0.760966122150421,10.0,212.398696899414,9.78886222839355,8.0,2.15744638442993,0.507839798927307,166.311019897461,0.04463180154562,-0.124755285680294,1.0,0.0744908526539803,-0.105167910456657,10.694429397583,-471.515197753906,0.0957601815462112,5.0,17.2132587432861,-48.1357612609863,20.9199733734131,6.0,27.0625972747803,0.694725632667542,-0.180048167705536,12.8877143859863,6.0,3.49788618087769,12.926718711853,0.433515071868896,0.417555570602417,0.0,1.4674174785614,0.0,1.19770908355713,10.4827661514282,1.54697179794312,8.28645133972168,8.54222202301025,8.49854850769043,6.34908819198608,2.0,4.08163261413574,8.1234359741211,3.27655363082886,4.70547866821289,0.159445747733116,15.445200920105,0.0,4.80323028564453,3.23337483406067,5.0,788.0,7.30020093917847,1.0,368.373474121094,1044.39074707031,0.23903389275074,1.02663552761078,21.605655670166,1.95899999141693,0.0721687823534012,2.41291880607605,0.0721687823534012,-0.677694857120514,0.407764822244644,5344.06005859375,70.0,0.341478914022446,118.220001220703,-0.0691841021180153,1.14778995513916,0.305274367332458,125.142,0.815297961235046,0.0,37.6468124389648,5.73208141326904,0.104488797485828,0.0,0.138888888888889,37.9925537109375,3679.90502929688,64.649284362793,5.11469078063965,6.0,115.713096618652,8.28097629547119,76.420036315918,3.76999998092651,77.0,0.675528645515442,8.54222222222222,-328.062957763672,16.3871917724609,0.0,5937.46240234375,13.6240634918213,6675.01123046875,1.97892928123474,22.0230903625488,70.977653503418,4.08163265306122,118.22,-33.491096496582,11.0,10.8622388839722,483.364593505859,0.156224504113197,0.523670375347137,9.31106758117676,5943.384765625,0.0,6.9972562789917,15.9999551773071,81.6708908081055,0.0,4.89177417755127,0.0,0.371123760938644,4.0,0.0,124.11319732666,49.0591087341309,363.141265869141
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,410.39794921875,910.36572265625,5.0,0.34938657283783,11.8500003814697,603.355712890625,45.0879173278809,21.0772571563721,9.79938983917236,0.0,4.3374,1.0,57.7172737121582,2.0,1.43263149261475,3.0,1.59116077423096,2.78870010375977,0.223976761102676,124.797210693359,1.0,1.47534155845642,4.57387161254883,4.0,0.662761926651001,8.0,38.8629913330078,2.45254445075989,0.0,0.97437423467636,0.454747587442398,208.825836181641,0.0340381897985935,-0.245654344558716,1.0,0.199655324220657,-0.0653489530086517,4.12805366516113,-307.009979248047,0.163060948252678,0.0,5.11439657211304,-24.0106601715088,12.9774408340454,3.0,5.82603883743286,0.937239170074463,-0.078241765499115,6.93442583084106,3.0,1.12360525131226,5.57166004180908,0.451494336128235,0.102062076330185,0.0,1.35856676101685,0.81649661064148,0.103465132415295,3.33383083343506,0.94494080543518,2.06583952903748,7.51300716400146,3.53533577919006,1.28309404850006,1.0,4.73338222503662,2.88494110107422,1.21831333637238,0.685382962226868,0.293601423501968,18.2245216369629,8.0,2.0800838470459,0.392142742872238,5.0,426.0,14.4688119888306,2.0,254.128189086914,373.612213134766,0.337238073348999,0.0376733429729939,13.0515394210815,2.96399998664856,0.0,1.49089336395264,0.0,-0.495798081159592,0.16666667163372,1101.0400390625,31.0,0.0555555559694767,35.5299987792969,-0.0387754142284393,0.23848395049572,0.0627608150243759,83.611,0.0706150457262993,0.0,31.0361614227295,2.26481747627258,0.345439940690994,0.0,0.227272727272727,25.6121978759766,1477.47668457031,38.0025863647461,2.08073353767395,2.0,129.309921264648,9.90748405456543,38.7770576477051,2.89000010490417,38.0,0.20412415266037,7.51300728407908,-190.107879638672,9.30275917053223,0.0,1996.11413574219,7.37979888916016,1908.12280273438,0.576132595539093,14.4015293121338,28.2801055908203,4.73338203067933,35.53,-14.8679723739624,0.0,5.11881542205811,580.36083984375,0.0818069949746132,0.557685911655426,3.89253330230713,1540.85986328125,1.0,2.48553776741028,34.9688529968262,45.841480255127,0.0,1.7287585735321,0.0,0.124273076653481,13.0,0.0,90.8908004760742,23.7945194244385,201.572128295898
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,178.547058105469,102.598915100098,1.0,0.522188246250153,11.789999961853,60.0362510681152,21.2325477600098,9.96129322052002,5.9972972869873,0.0,1.3584,0.0,2.73908376693726,0.0,0.0,0.0,0.0,1.41499996185303,0.293559193611145,6.39394330978394,2.0,0.0,4.8872218132019,0.0,0.585154831409454,4.0,0.0,0.0,0.0,0.196757674217224,0.0,126.580825805664,0.0326462909579277,0.0,0.0,0.181896656751633,0.0,0.0,-42.5626640319824,0.0,0.0,0.0,-11.2712545394897,2.56891417503357,0.0,0.0,1.0,0.0,1.14982986450195,0.0,0.0,0.471404522657394,0.448120623826981,0.0,0.0,1.51648235321045,0.0,0.0,0.16666667163372,0.333333343267441,0.0,3.0,2.82842707633972,0.0,0.0,4.0,0.0,13.8572931289673,0.0,0.12646709382534,3.51812601089478,0.0,0.0,0.0,1.0,14.0,2.40106439590454,0.0,54.4796829223633,18.3187351226807,0.414845168590546,5.0258846282959,3.03946828842163,1.9559999704361,0.0,0.0535461343824863,0.0,-0.139491230249405,0.0,69.0,1.0,0.0,0.0,-0.0369394458830357,0.0,0.0,20.394,0.0,0.0,4.0,1.06351542472839,0.261862933635712,0.0,0.333333333333333,3.0,94.182228088379,2.0,0.0,0.0,38.6233367919922,1.0,1.0,1.89999997615814,10.0,0.0,3.0,-12.9870557785034,1.0,0.0,58.7082901000977,0.5,24.290111541748,0.0,0.0,0.0,4.0,0.0,-3.43917393684387,0.0,0.0,305.127868652344,0.0152200730517507,0.546173512935638,0.0,0.0,0.0,0.0,12.2100191116333,11.0407581329346,0.0,0.0,0.0,0.302296012639999,4.0,0.0,20.2943992614746,6.559241771698,51.9662284851074
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,240.135330200195,587.519958496094,1.0,0.507134318351746,11.8500003814697,291.625549316406,47.9318923950195,13.5889072418213,10.7168750762939,0.0,3.2018,0.0,31.9493312835693,0.0,1.39562058448792,1.0,2.01969695091248,0.0678000003099442,0.236823976039886,54.6793327331543,0.0,2.57593584060669,4.09287118911743,6.0,0.496367067098618,2.0,68.4631881713867,13.8563365936279,0.0,0.602798938751221,0.309093177318573,243.650451660156,0.0280886869877577,-0.0666496306657791,4.0,0.161840945482254,0.0117470845580101,4.21336126327515,-295.894409179688,-0.0187786258757114,0.0,7.70416402816772,-34.3429870605469,10.5443086624146,4.0,12.2583503723145,0.858484506607056,-0.213257566094398,5.98503732681274,2.0,0.618575513362885,4.61456966400146,0.346936047077179,0.0,0.0,1.40797054767609,0.0,0.151394695043564,3.45024061203003,0.0,2.50855207443237,5.65289258956909,1.22054314613342,1.74504494667053,2.0,2.390625,2.41710042953491,9.32086849212646,0.994504392147064,0.228846684098244,12.7695741653442,6.0,0.0,0.587092876434326,1.0,267.0,9.52514934539795,5.0,116.174057006836,141.084289550781,0.503632962703705,0.458071142435074,6.57412004470825,3.65100002288818,0.0,0.362896949052811,0.0,-0.61162281036377,0.175925925374031,581.049987792969,39.0,0.0642361119389534,68.2799987792969,-0.0709879994392395,0.422030478715897,0.141515508294106,73.308,0.12639494240284,0.0,23.4578647613525,2.88152813911438,0.309444010257721,0.0,0.0454545454545455,23.9373016357422,1627.68225097656,36.0993919372559,1.58440625667572,2.0,117.874618530273,5.15518665313721,43.649845123291,2.55999994277954,29.0,0.0,5.65289256198347,-143.149505615234,8.94760608673096,0.0,2438.22290039062,7.82905960083008,2680.447265625,0.627484321594238,15.9953508377075,45.0296783447266,2.390625,79.96,-16.6146488189697,0.0,7.05717468261719,415.322570800781,0.0284188743680716,0.553900241851807,5.87548542022705,2227.60888671875,0.0,3.91169095039368,15.9979314804077,36.7091369628906,0.0,2.71424865722656,0.0,0.225655764341354,19.0,0.0,19.0799007415771,13.0108633041382,-3.51512312889099
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,203.699813842773,181.491302490234,0.0,0.537095904350281,11.8500003814697,101.147552490234,21.5095596313477,12.6362180709839,8.88276863098145,0.0,2.8398,0.0,10.5045328140259,0.0,0.38490018248558,0.0,0.5,1.94780004024506,0.123182572424412,17.3445720672607,0.0,0.513200223445892,6.89796876907349,0.0,0.557313501834869,0.0,0.0,1.0,0.0,0.276735126972198,0.0,161.803314208984,0.0345721170306206,0.0,0.0,0.125589475035667,0.0,0.942809045314789,-80.3437576293945,0.0,0.0,1.5,-8.87334156036377,5.61880207061768,0.0,1.88561809062958,1.0,0.0,3.40470051765442,0.0,0.16666667163372,2.34715056419373,0.53068733215332,0.0,0.0,1.61024582386017,0.0,0.0277777779847383,1.65868926048279,0.0,1.13290584087372,2.93877553939819,0.0,0.756600141525269,0.0,1.38271605968475,0.0,1.62704885005951,0.303561210632324,0.115228086709976,6.84003973007202,8.0,0.0,0.153877794742584,0.0,90.0,4.5118088722229,2.0,74.4529190063477,36.9697456359863,0.442686527967453,2.68939089775085,4.618577003479,3.22399997711182,0.0,1.58825770313342e-08,0.0,-0.219816878437996,0.16666667163372,271.0,12.0,0.0555555559694767,0.0,-0.0242770593613386,0.235702261328697,0.0,43.948,0.0641500279307365,0.0,10.0,2.32823085784912,0.244713023304939,0.0,0.0,11.0,650.17529296875,14.0,0.333333343267441,0.0,59.1396179199219,11.6786317825317,12.0,2.55999994277954,18.0,0.0,2.93877551020408,-29.365894317627,4.08907318115234,0.0,835.183166503906,3.46632647514343,681.418579101562,0.0833333358168602,8.59655952453613,6.0,1.38271604938272,0.0,-3.24323415756226,0.0,2.85758924484253,365.503143310547,2.32200081384804e-09,0.542462527751923,2.31649661064148,303.666290283203,0.0,1.14011943340302,12.1501121520996,22.9343433380127,0.0,0.70412415266037,0.0,0.340382635593414,10.0,0.0,49.1528015136719,8.74565601348877,41.8965072631836
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,429.385284423828,1583.59423828125,1.0,0.433117985725403,11.9884157180786,1129.2451171875,82.5639724731445,30.2475051879883,13.2456035614014,0.0,-0.0698999999999971,0.0,51.6733512878418,0.0,5.80818510055542,4.0,8.88332939147949,-1.10309994220734,0.148823067545891,123.017181396484,0.0,12.9763450622559,4.98200368881226,0.0,0.713089942932129,1.0,225.544250488281,9.97220706939697,2.0,1.87536323070526,0.544784069061279,172.762145996094,0.050232719630003,-0.104785472154617,1.0,0.0803022682666779,-0.146707057952881,10.7790355682373,-454.34912109375,0.0356549620628357,5.0,17.9260177612305,-52.3164672851562,15.5999813079834,6.0,28.6168689727783,0.625433504581451,-0.0453006103634834,9.26879119873047,6.0,2.61490654945374,9.41183185577393,0.427412152290344,0.270282059907913,0.0,1.32779598236084,0.0,0.95882749557495,7.8988299369812,1.15949189662933,6.18051719665527,5.32544374465942,3.27918672561646,4.85979270935059,3.0,1.97025585174561,8.59029293060303,4.81472253799438,3.60707902908325,0.269551128149033,13.0644235610962,0.0,4.977219581604,2.330322265625,1.0,373.0,6.47016382217407,2.0,258.553253173828,679.972106933594,0.286910057067871,0.850919902324677,18.2134571075439,-1.05200004577637,0.821495711803436,1.93197154998779,0.589479744434357,-0.754547953605652,1.47153115272522,2599.06005859375,63.0,0.980714797973633,118.220001220703,-0.0868831500411034,2.99700427055359,0.374566465616226,92.821,1.66323065757751,0.0,30.6468143463135,4.66228818893433,0.121437959372997,0.0,0.0344827586206897,30.9925518035889,3067.08764648438,53.6492881774902,3.89808940887451,6.0,104.028289794922,2.14426136016846,72.5191421508789,3.0,54.0,0.441747069358826,5.32544378698225,-273.585144042969,12.8060855865479,0.0,4950.5283203125,12.4038457870483,5953.7763671875,2.15856170654297,11.5696105957031,69.8549652099609,1.87755102040816,118.22,-31.5022277832031,2.0,9.7453966140747,376.603210449219,0.147880345582962,0.467265874147415,8.06282424926758,5376.9755859375,0.0,6.23859453201294,16.0066509246826,58.6822052001953,0.0,4.42493104934692,0.0,0.356869041919708,4.0,0.0,94.7273025512695,31.5677967071533,256.623138427734
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,365.045074462891,333.441436767578,6.0,0.537634551525116,11.8900003433228,304.178527832031,19.9418411254883,14.0047206878662,8.05663394927979,0.0,1.7623,0.0,21.615966796875,0.0,0.182574182748795,2.0,0.193649172782898,-1.6085000038147,0.322016716003418,43.6724243164062,0.0,0.220386534929276,5.15499305725098,0.0,0.912239670753479,10.0,18.7022933959961,0.0,6.0,0.760135471820831,0.053813599050045,35.1184883117676,0.0349974930286407,-0.0235660187900066,0.0,0.164783552289009,-0.00540859717875719,0.40824830532074,-29.2629337310791,0.0014878319343552,0.0,0.433012694120407,-5.93711996078491,7.26720476150513,2.0,0.492799282073975,0.953263401985168,0.000510912039317191,4.30486822128296,2.0,0.129099443554878,2.74307560920715,0.411641091108322,0.0,1.0,1.51000022888184,0.0,0.0,1.5977611541748,0.125,0.834212124347687,7.11111116409302,3.65134453773499,0.564294874668121,0.0,7.0,0.0,4.20148992538452,0.21401558816433,0.0502981953322887,9.32290172576904,0.0,0.0,0.111803397536278,6.0,105.0,6.14027833938599,0.0,146.077743530273,121.721160888672,0.0877603366971016,1.06444215774536,5.60417938232422,1.31500005722046,0.0,0.914187014102936,0.0,-0.0731274336576462,0.0,751.02001953125,8.0,0.0,29.2600002288818,-0.0148367322981358,0.0,0.0467366240918636,45.5764,0.0,0.0,10.7199764251709,2.26843619346619,0.243967324495316,0.0,0.666666666666667,9.6923589706421,437.847290039062,9.66474056243896,0.288675129413605,2.0,14.0531406402588,6.12046384811401,8.66474056243896,2.11999988555908,30.0,0.0,7.11111111111111,-11.7099599838257,3.38962864875793,0.0,433.594543457031,2.10095357894897,374.223999023438,0.0,0.0,7.66474103927612,7.0,29.26,-2.37581920623779,4.0,1.24950933456421,381.461273193359,0.098058208823204,0.56072461605072,0.901047587394714,307.020416259766,0.0,0.27629292011261,14.0040817260742,29.6158599853516,0.0,0.144337564706802,1.0,0.243318691849709,2.0,0.0,41.0503005981445,21.8641395568848,329.926605224609
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,210.333648681641,206.903915405273,1.0,0.553178191184998,11.9889097213745,154.772903442383,42.0756416320801,22.9756641387939,6.00500297546387,0.0,-1.0517,0.0,3.13866305351257,0.0,0.0608580633997917,1.0,0.0,-1.19690001010895,0.384911775588989,7.07124280929565,0.0,0.0,3.32037377357483,0.0,0.748042404651642,5.0,102.636116027832,0.0,0.0,0.5504429936409,0.195165738463402,70.8451309204102,0.0817119404673576,-0.13063557446003,1.0,0.275110989809036,0.0570457205176353,0.40824830532074,-52.1310119628906,-0.023993007838726,0.0,0.0,-19.0999774932861,3.01016235351562,3.0,0.0,0.634979128837585,0.0,1.19931364059448,3.0,0.149071201682091,0.770878255367279,0.375987857580185,0.0,1.0,1.41313934326172,0.0,0.0,0.166267320513725,0.0,0.0,2.25,0.5,0.0,0.0,4.0,0.0,17.4403038024902,0.0,0.280659526586533,3.32446074485779,0.0,0.0,0.0,1.0,19.0,1.60468506813049,0.0,59.1413612365723,43.518856048584,0.251957595348358,10.3908958435059,6.46026945114136,-1.62999999523163,0.0,0.25951936841011,0.0,-0.185401663184166,0.0,80.0299987792969,2.0,0.0,46.3300018310547,-0.0679282322525978,0.0,0.365020841360092,18.0144,0.0,0.0,6.49444532394409,1.46025633811951,0.112017743289471,0.0,0.25,5.02445030212402,103.590843200684,4.88583660125732,0.40824830532074,3.0,19.9201488494873,0.0,2.88555788993835,1.35000002384186,11.0,0.0,2.25,-14.6581344604492,1.80209517478943,0.0,90.324577331543,0.81649661064148,32.3028564453125,0.0,0.0,0.0,4.0,46.33,-5.37050819396973,0.0,0.0,178.542663574219,0.0780635923147202,0.483973294496536,0.0,0.0,0.0,0.0,16.0059242248535,10.5227575302124,0.0,0.0,1.0,0.439246088266373,4.0,0.0,19.7747001647949,7.51724195480347,139.488525390625
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,349.062438964844,804.139892578125,2.0,0.504354059696198,11.994402885437,514.104553222656,54.5896339416504,28.0071754455566,9.29199504852295,0.0,2.4918,0.0,30.9153575897217,0.0,0.627356469631195,0.0,0.695948123931885,-0.553399980068207,0.212946712970734,59.9986305236816,1.0,0.71141517162323,5.40272903442383,1.0,0.639322221279144,2.0,60.9370803833008,2.18224716186523,2.0,0.941603660583496,0.208152368664742,196.925827026367,0.0512962974607944,-0.0563267841935158,0.0,0.127654105424881,-0.0625165328383446,1.79343962669373,-290.035400390625,-0.0144907310605049,0.0,2.44252419471741,-26.5824604034424,8.92744255065918,4.0,2.95225691795349,0.888391196727753,0.0242915917187929,5.30963277816772,4.0,0.36455824971199,3.80571627616882,0.3931545317173,0.0,0.0,1.441246509552,0.0,0.0304290316998959,2.52325201034546,0.0,1.60636961460114,6.07438039779663,0.0,1.03550899028778,1.0,3.76923084259033,0.0,3.67527389526367,0.420228838920593,0.112328507006168,14.3771953582764,5.0,0.0,0.175596728920937,2.0,261.0,11.8788623809814,0.0,190.583984375,280.695037841797,0.360677778720856,5.1198582649231,15.2915887832642,1.38499999046326,0.0,0.681352257728577,0.0,-0.531211793422699,0.170103460550308,784.049987792969,20.0,0.0737416818737984,,-0.0486868731677532,0.256364077329636,0.111608773469925,61.6778,0.0778678804636002,1.31037068367004,17.7999401092529,1.81698060035706,0.36967208981514,0.0,0.117647058823529,18.3570995330811,1001.50677490234,24.3818283081055,0.89516818523407,5.0,107.519187927246,6.93297576904297,22.7141990661621,2.11999988555908,31.0,0.0,6.07438016528926,-158.355911254883,6.73697376251221,1.0,1271.64916992188,5.2795991897583,1126.97546386719,0.117851130664349,7.89757919311523,16.2432613372803,3.76923076923077,90.38,-14.513710975647,3.0,4.08253812789917,485.051177978516,0.0473911799490452,0.543737888336182,3.06923675537109,779.963806152344,0.0,1.78118598461151,14.0094022750854,34.8618965148926,1.0,0.973315417766571,0.0,0.126379355788231,8.0,2.0,57.1469993591309,17.7181053161621,152.136596679688
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,262.956756591797,660.174743652344,2.0,0.445949882268906,11.9985237121582,305.534332275391,55.9818229675293,18.2880039215088,10.1191663742065,0.0,3.7098,2.0,30.8856811523438,0.0,1.11561226844788,2.0,1.39513182640076,3.22259998321533,0.296468198299408,63.1032905578613,1.0,1.32307195663452,5.05009889602661,3.0,0.462808281183243,8.0,49.5701179504395,2.94168281555176,0.0,0.537745535373688,0.209290400147438,305.219665527344,0.0321871899068356,-0.116025291383266,0.0,0.188881888985634,0.0543715469539165,2.94117164611816,-354.640380859375,-0.0209574215114117,1.0,4.09966707229614,-37.6938209533691,10.4716148376465,2.0,5.01118803024292,0.912755787372589,-0.108340352773666,5.32543992996216,2.0,1.20851135253906,4.66975975036621,0.43304580450058,0.111803397536278,0.0,1.48239004611969,0.0,0.0166666675359011,2.29582524299622,1.14471423625946,1.57055389881134,5.55765581130981,2.81981444358826,0.820127427577972,1.0,4.42361116409302,2.45847105979919,7.87739181518555,0.425801187753677,0.169000819325447,12.0282926559448,3.0,2.38110160827637,0.22048357129097,2.0,200.0,8.76855087280273,1.0,149.405838012695,173.597412109375,0.537191689014435,3.37619090080261,10.3908128738403,2.78099989891052,0.0,1.03488314151764,0.0,-0.624172985553741,0.0680413842201233,489.040008544922,21.0,0.0240562614053488,32.5900001525879,-0.0663417503237724,0.175366476178169,0.0872442349791527,68.5398,0.0665826052427292,0.0,32.5599632263184,2.22485852241516,0.296745359897614,0.0,0.125,20.5679378509521,1156.97143554688,32.357250213623,2.18682599067688,2.0,173.41862487793,1.79389321804047,30.3017807006836,2.33999991416931,27.0,0.25,5.55765595463138,-201.498321533203,7.37670469284058,0.0,1535.26586914062,4.85138034820557,1379.13293457031,0.117851130664349,7.49349641799927,36.5125350952148,4.42361111111111,32.59,-21.4167404174805,0.0,3.65645432472229,518.606323242188,0.0860374122858047,0.603394329547882,2.47248840332031,1160.30908203125,2.0,1.29035663604736,34.970157623291,34.716724395752,0.0,0.875813364982605,0.0,0.184968769550323,9.0,1.0,69.1766967773438,14.1852769851685,-42.2629051208496
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,318.574432373047,628.140686035156,4.0,0.332181334495544,11.9989995956421,407.363983154297,43.6469688415527,17.0978603363037,8.71534633636475,0.0,3.1246,0.0,31.386116027832,1.0,0.492379188537598,2.0,0.641410350799561,0.0803000032901764,0.272296249866486,58.5479316711426,1.0,0.648192048072815,3.77548861503601,3.0,0.648523449897766,4.0,66.9284820556641,2.40685200691223,1.0,0.829272747039795,0.342639356851578,172.655960083008,0.0348061919212341,-0.128971055150032,2.0,0.17135551571846,-0.0384424291551113,2.03685593605042,-220.776718139648,-0.0667934566736221,1.0,3.16421484947205,-26.549108505249,9.00554370880127,5.0,4.14788961410522,0.863753378391266,0.0453846454620361,4.6975154876709,3.0,0.335278689861298,3.0011670589447,0.261340171098709,0.0,0.0,1.11678040027618,0.622369885444641,0.0259728021919727,1.72996127605438,0.111111111938953,1.18237721920013,6.66666650772095,2.00593781471252,0.714371144771576,1.0,4.42361116409302,2.05947661399841,6.87065315246582,0.336849838495255,0.191392838954926,14.7121686935425,3.0,0.0,0.178174614906311,4.0,208.0,12.2288570404053,0.0,156.493453979492,200.109573364258,0.351476520299911,3.82864260673523,8.39898872375488,2.49499988555908,0.0,0.518016219139099,0.0,-0.449436187744141,0.0680413842201233,544.059997558594,21.0,0.0240562614053488,75.9599990844727,-0.0540461428463459,0.135508760809898,0.136246621608734,61.8308,0.0313375033438206,0.0,19.8178520202637,1.96529519557953,0.373405247926712,0.25,0.25,18.6017646789551,816.767700195312,25.1514129638672,1.24845516681671,2.0,84.8138580322266,2.33481526374817,24.5428504943848,1.89999997615814,28.0,0.0,6.66666666666667,-108.45223236084,6.76525354385376,0.0,1059.64514160156,4.47721195220947,1036.65515136719,0.20412415266037,7.18844223022461,25.7321262359619,4.42361111111111,87.64,-13.041729927063,0.0,3.78550004959106,424.301910400391,0.0352100506424904,0.523258864879608,2.85757112503052,878.486267089844,0.0,1.7507758140564,16.0169982910156,31.0095157623291,0.0,1.23978161811829,0.0,0.133582964539528,13.0,1.0,28.3962001800537,17.6104831695557,145.918487548828
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,343.724700927734,938.248168945312,9.0,0.467607438564301,11.9985179901123,525.71923828125,79.3102798461914,26.7529373168945,10.3081569671631,0.0,2.0432,2.0,48.8327598571777,0.0,0.743748545646667,0.0,1.05117642879486,1.87860000133514,0.216754674911499,96.3529205322266,1.0,1.15451741218567,3.77535319328308,2.0,0.560320019721985,7.0,151.475723266602,0.685006737709045,7.0,0.856996953487396,0.373131155967712,269.718841552734,0.0436110831797123,-0.168569728732109,1.0,0.169248566031456,-0.0904469639062881,1.66449689865112,-412.528961181641,0.125722497701645,1.0,2.31749081611633,-52.5573425292969,12.329610824585,2.0,2.72201633453369,0.75307309627533,-0.0274673625826836,7.41583490371704,3.0,0.36873984336853,5.03468084335327,0.490034461021423,0.0,0.0,1.56350791454315,0.0,0.0372678004205227,3.20450973510742,0.0,2.29928851127625,9.83364868164062,0.0,1.51010203361511,1.0,6.81656789779663,0.0,10.7162017822266,0.877377927303314,0.258930623531342,17.3237133026123,4.0,0.0,0.436116397380829,9.0,343.0,13.9866981506348,1.0,210.855697631836,322.499084472656,0.439679980278015,4.77440738677979,16.4114170074463,3.21099996566772,0.0,0.877952635288239,0.0,-0.672480702400208,0.0833333358168602,1102.05004882812,23.0,0.0277777779847383,40.5400009155273,-0.0856759250164032,0.107038088142872,0.24692690372467,78.7265,0.0320644564926624,0.0,36.3344345092773,2.45906233787537,0.355529725551605,0.0,0.473684210526316,24.0662136077881,1251.40393066406,29.0068683624268,0.945705771446228,3.0,165.457290649414,15.6577882766724,28.8810997009277,2.45000004768372,38.0,0.0,9.8336483931947,-253.063217163086,7.44298601150513,0.0,1534.23889160156,5.2708568572998,1555.71618652344,0.0833333358168602,10.6466913223267,30.6373195648193,6.81656804733728,43.37,-32.2409629821777,3.0,4.12040996551514,461.967834472656,0.0506792441010475,0.605865955352783,3.07757043838501,1372.50964355469,2.0,2.05220913887024,34.970157623291,44.3730659484863,0.0,1.27523279190063,1.0,0.141947776079178,7.0,0.0,81.5868988037109,24.5489330291748,74.0058441162109
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,179.741714477539,163.91764831543,1.0,0.468855917453766,11.9985513687134,88.9933395385742,27.390604019165,10.9163436889648,8.47887992858887,0.0,2.4254,1.0,7.25274419784546,0.0,0.269713371992111,0.0,0.272154480218887,1.96370005607605,0.339970588684082,14.0575370788574,0.0,0.179808929562569,5.55999898910522,1.0,0.542914927005768,1.0,0.0,0.0,1.0,0.268806904554367,0.0492447726428509,151.326202392578,0.032973125576973,-0.0244551729410887,0.0,0.149595350027084,-0.00094050879124552,0.492799282073975,-74.9243087768555,0.000690620683599263,0.0,0.594861328601837,-16.4742603302002,5.22775173187256,0.0,0.492799282073975,1.0,7.97899265307933e-05,3.06602072715759,0.0,0.117851130664349,1.88649046421051,0.119835041463375,0.0,0.0,1.15201926231384,0.0,0.0,1.3057347536087,0.0,0.745271801948547,3.11111116409302,0.0,0.425320863723755,0.0,1.79999995231628,0.0,23.4344215393066,0.134448006749153,0.116603851318359,5.47683572769165,5.0,0.0,0.0514344498515129,1.0,60.0,3.5274977684021,1.0,59.5067100524902,29.4628372192383,0.457085072994232,0.479866355657578,3.61405110359192,1.86699998378754,0.0,0.217357337474823,0.0,-0.22631099820137,0.102062076330185,169.009994506836,7.0,0.0320750139653683,0.0,-0.0497609712183475,0.0721687823534012,0.0,35.999,0.0226804614067078,0.0,15.7127532958984,1.73198068141937,0.233056902885437,0.0,0.125,9.95173740386963,422.194244384766,10.9517374038696,0.20412415266037,0.0,50.0992469787598,7.73231601715088,10.9034748077393,2.11999988555908,15.0,0.0,3.11111111111111,-24.8050346374512,2.91228413581848,0.0,472.745483398438,2.30209517478943,342.472320556641,0.0,3.96540641784668,6.90347480773926,1.8,0.0,-5.45409917831421,0.0,1.59538793563843,331.067901611328,0.0396866612136364,0.563328325748444,1.10517168045044,126.100547790527,1.0,0.348461717367172,34.9693794250488,19.1675510406494,0.0,0.144337564706802,0.0,0.316237479448318,6.0,0.0,40.0634994506836,8.07244873046875,28.4155082702637
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,297.385070800781,515.856201171875,0.0,0.501768231391907,11.994384765625,350.035491943359,41.6796226501465,19.0287818908691,10.481333732605,0.0,1.8425,0.0,27.510326385498,0.0,1.256875872612,2.0,1.87188005447388,0.273499995470047,0.23630228638649,43.6296882629395,1.0,2.27084279060364,5.83775043487549,3.0,0.678552448749542,0.0,78.5790863037109,7.73231601715088,0.0,0.798686563968658,0.212462276220322,140.878860473633,0.0434185452759266,-0.167562410235405,0.0,0.160922482609749,0.0983444154262543,3.27664303779602,-165.820709228516,-0.054496880620718,0.0,5.67562961578369,-22.6508407592773,9.20382785797119,2.0,8.51816654205322,0.820703744888306,0.027548449113965,5.15892505645752,3.0,0.567162871360779,4.01978397369385,0.127078473567963,0.0,0.5,1.13435816764832,0.0,0.138828083872795,2.98564219474792,0.25,2.21493148803711,4.03292179107666,1.69010984897614,1.45376932621002,1.0,1.67521369457245,4.32634162902832,9.03366088867188,0.82646131515503,0.15652559697628,10.941143989563,4.0,0.0,0.454105347394943,0.0,193.0,7.24032402038574,2.0,130.333145141602,153.407928466797,0.321447551250458,3.02238464355469,8.33962821960449,1.92400002479553,0.078567422926426,0.204558968544006,0.0279508493840694,-0.378358125686646,0.376550942659378,660.039978027344,28.0,0.109435893595219,52.0099983215332,-0.0516831055283546,0.696713507175446,0.179296270012856,63.1624,0.176788255572319,0.25,17.4399528503418,3.49626111984253,0.246314004063606,0.63245552778244,0.0,19.3294811248779,1407.697265625,29.2432613372803,1.21379792690277,4.0,61.7421226501465,2.94168281555176,30.1604080200195,2.33999991416931,28.0,0.0,4.03292181069959,-72.6732406616211,7.23468542098999,1.0,2111.23706054688,6.49244403839111,2054.01171875,0.447758078575134,8.6147813796997,24.855655670166,1.67521367521368,57.46,-9.92704582214355,0.0,5.69810485839844,359.684844970703,0.018696304410696,0.505511522293091,4.6434006690979,1542.21044921875,0.0,3.21870398521423,14.0089292526245,33.5215148925781,2.0,2.16280579566956,1.0,0.319551676511765,14.0,0.0,66.6917037963867,17.078483581543,156.506195068359
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,815.081176757812,6204.10107421875,5.0,0.438234806060791,11.9882774353027,4507.10791015625,120.122924804688,46.7389717102051,12.0744886398315,0.333333343267441,3.79210000000001,0.0,253.396102905273,4.0,5.65123605728149,10.0,7.33929777145386,-1.02199995517731,0.0708436220884323,914.489807128906,4.0,9.17217445373535,4.27695894241333,6.0,0.7264723777771,4.0,301.018737792969,0.0,4.0,4.01713275909424,1.57845425605774,306.890167236328,0.0416579023003578,-0.67102986574173,3.0,0.0467664711177349,-0.0665315091609955,13.6870145797729,-1696.99304199219,-0.17443685233593,5.0,20.7300090789795,-73.3839492797852,35.3467788696289,15.0,32.1286849975586,0.731705486774445,0.328104496002197,19.7898139953613,15.0,2.74674010276794,16.1167888641357,0.448096692562103,0.0416666679084301,0.0,1.36120080947876,4.34366083145142,0.608193039894104,11.8547830581665,4.86904907226562,7.91240072250366,21.3266181945801,11.3853521347046,5.23556709289551,8.0,10.9301128387451,31.4605026245117,0.809035956859589,3.19531607627869,0.300965428352356,28.7266597747803,0.0,1.52262949943542,1.83800458908081,5.0,1949.0,12.5717840194702,6.0,914.497802734375,5056.84619140625,0.2735276222229,0.0794200897216797,52.4397888183594,2.26399993896484,0.0680413842201233,4.2116265296936,0.0255155190825462,-1.51251006126404,0.42017012834549,11219.16015625,115.0,0.15311436355114,,-0.0654062628746033,1.0168741941452,0.268294483423233,212.296,0.288151621818542,0.25,69.7335815429688,11.9432497024536,0.0782260447740555,1.12468266487122,0.0793650793650794,70.0029449462891,5550.14892578125,106.564834594727,5.35378885269165,14.0,344.321990966797,7.36364269256592,132.407928466797,4.42999982833862,117.0,0.144337564706802,21.3266183793572,-1903.97766113281,26.2581615447998,1.0,8151.9091796875,23.0372104644775,9528.9716796875,1.97828781604767,31.4953594207764,139.094329833984,10.9301123730545,221.35,-82.3346939086914,5.0,17.5672569274902,820.95263671875,0.146610379219055,0.474869340658188,14.4076108932495,9738.9296875,0.0,10.5255298614502,16.00905418396,128.377990722656,3.0,7.58908414840698,2.0,0.41575488448143,26.0,1.0,222.723495483398,78.5640029907227,508.191040039062
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,69.7211074829102,245.308364868164,1.0,0.556766510009766,11.998706817627,59.8675804138184,57.5405616760254,14.8864278793335,8.18281364440918,0.0,-0.46,2.0,2.46169090270996,0.0,0.437030732631683,0.0,0.0,0.965200006961823,0.382776528596878,5.9396276473999,1.0,0.0,4.07099580764771,0.0,0.244050309062004,6.0,133.493850708008,1.0,0.0,0.209559246897697,0.332954734563828,215.962219238281,0.0521081425249577,-0.10978115350008,1.0,0.354477733373642,-0.157440677285194,1.33333337306976,-185.440780639648,0.100744463503361,1.0,0.0,-42.6541328430176,4.200599193573,1.0,0.0,0.532720923423767,0.0,2.0257134437561,2.0,0.423858374357224,1.73519885540009,0.25003120303154,0.0,0.0,1.64496612548828,0.0,0.067763090133667,0.560031235218048,0.0,0.0,2.22222232818604,0.0,0.0,1.0,3.0,0.0,14.1604518890381,0.0,0.304435521364212,2.8268666267395,0.0,0.0,0.0,1.0,24.0,1.40316033363342,0.0,19.9181575775146,17.1031703948975,0.755949676036835,11.2147340774536,4.25280427932739,0.570999979972839,0.0,0.505135118961334,0.0,-0.649113059043884,0.0,19.0400009155273,4.0,0.0,37.2999992370605,-0.149305641651154,0.0,0.467279106378555,21.1875,0.0,0.0,22.9744453430176,0.91857123374939,0.122274443507195,0.0,0.2,9.56765842437744,200.022796630859,19.0548820495605,0.666666686534882,2.0,61.6968078613281,0.0,15.7279424667358,1.24000000953674,8.0,0.0,2.22222222222222,-52.9773406982422,2.48803377151489,0.0,194.496383666992,1.33333337306976,98.8671493530273,0.333333343267441,0.0,0.0,3.0,40.13,-12.1855745315552,0.0,0.0,152.189483642578,0.178690820932388,0.838168442249298,0.0,0.0,2.0,0.0,34.9701538085938,10.8175859451294,0.0,0.0,0.0,0.324943244457245,3.0,0.0,22.619499206543,3.98441410064697,-146.241119384766
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,287.733947753906,648.485717773438,2.0,0.462269186973572,11.9985208511353,346.998931884766,60.029052734375,23.9323215484619,9.86156463623047,0.0,3.7486,2.0,34.7861137390137,0.0,1.29484522342682,0.0,1.36088800430298,1.21580004692078,0.249430686235428,72.8620758056641,0.0,1.53873026371002,6.08218145370483,6.0,0.53509110212326,0.0,56.0774307250977,4.50854015350342,1.0,0.645304560661316,0.0922558382153511,249.994979858398,0.0445062927901745,-0.0219810679554939,0.0,0.102954588830471,-0.0463068820536137,2.9750542640686,-301.48681640625,0.0321035832166672,0.0,3.38035488128662,-36.0967330932617,10.593695640564,2.0,4.61595249176025,0.895714342594147,-0.00403363490477204,5.89441823959351,2.0,0.729695737361908,4.70290756225586,0.402466744184494,0.0,0.0,1.40520751476288,0.0,0.109108947217464,3.19262623786926,0.0,2.00318169593811,5.76000022888184,0.0,1.32037937641144,0.0,3.48444437980652,0.0,9.19027137756348,0.750921726226807,0.136348307132721,13.1431016921997,6.0,0.0,0.380648612976074,2.0,274.0,9.87663650512695,2.0,154.722869873047,186.591369628906,0.464908927679062,3.05193901062012,12.869101524353,1.65600001811981,0.0,1.25505232810974,0.0,-0.560666859149933,0.136082768440247,628.039978027344,24.0,0.0481125228106976,52.0400009155273,-0.0671281144022942,0.368390560150146,0.104285679757595,74.5348,0.116352938115597,0.0,33.1454849243164,2.01141262054443,0.313601940870285,0.0,0.111111111111111,22.2358455657959,1366.18395996094,33.4716911315918,1.35105729103088,2.0,134.429534912109,7.25204372406006,37.3562355041504,2.45000004768372,29.0,0.0,5.76,-162.118179321289,7.5029935836792,0.0,1817.27648925781,6.08022594451904,1670.65222167969,0.333333343267441,15.8385400772095,24.1393203735352,3.48444444444444,52.04,-19.4102573394775,1.0,4.21766519546509,481.651519775391,0.0954913347959518,0.540471613407135,3.41826200485229,1161.79333496094,2.0,2.09337735176086,34.970157623291,37.4415168762207,0.0,1.29687428474426,0.0,0.153039410710335,7.0,0.0,80.6044006347656,12.6384840011597,37.7389717102051
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,210.272323608398,132.678985595703,0.0,0.48125633597374,11.9989995956421,109.61743927002,24.1310329437256,12.3999633789062,5.86555194854736,0.0,-0.5783,0.0,3.13796162605286,0.0,0.0,2.0,0.0,-0.377700001001358,0.515679061412811,7.09130382537842,0.0,0.0,4.58894443511963,0.0,0.826185345649719,4.0,44.2375526428223,0.0,0.0,0.430700123310089,0.0596734099090099,44.2375526428223,0.0487209483981133,-0.0337235257029533,0.0,0.263350993394852,0.0038868214469403,0.0,-23.0615558624268,0.0,0.0,0.0,-11.7310695648193,3.02456378936768,2.0,0.0,0.826185345649719,0.0,1.15262603759766,2.0,0.258198887109756,0.963611364364624,0.330350756645203,0.0,1.0,1.39130914211273,0.0,0.0,0.0,0.5,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,17.7243995666504,0.0,0.0023641767911613,3.31854820251465,0.0,0.0,0.0,0.0,9.0,1.64937686920166,0.0,53.5163841247559,27.8987197875977,0.173814669251442,6.0996789932251,3.15591311454773,-1.38499999046326,0.0,0.276316583156586,0.0,-0.0906116366386414,0.0,109.019996643066,0.0,0.0,29.2600002288818,-0.0460927858948708,0.0,0.173814669251442,17.8744,0.0,0.0,4.71997594833374,1.39285480976105,0.122763194143772,0.0,0.0,3.69235849380493,84.2656784057617,3.33237051963806,0.577350258827209,2.0,11.2588939666748,0.0,0.0,1.46000003814697,12.0,0.0,1.33333333333333,-5.86939382553101,1.73205077648163,0.0,68.8070449829102,0.0,0.0,0.0,0.0,0.0,0.0,29.26,-2.98567295074463,0.0,0.0,210.272323608398,0.0832642987370491,0.579702079296112,0.0,0.0,0.0,0.0,14.113076210022,11.0543441772461,0.0,0.0,1.0,0.419718116521835,2.0,0.0,19.5755004882812,8.74565601348877,166.034774780273
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,387.510681152344,349.221557617188,7.0,0.561026751995087,11.8900003433228,323.030212402344,19.2120380401611,14.360032081604,7.03813600540161,0.0,1.6808,0.0,24.4732818603516,0.0,0.0,2.0,0.0,-1.86699998378754,0.308597147464752,48.0869483947754,0.0,0.0,5.08076667785645,0.0,0.925000727176666,10.0,14.8145732879639,0.0,6.0,0.77108371257782,0.0592663437128067,31.4194602966309,0.034277867525816,-0.00691558886319399,0.0,0.168968960642815,-0.0337733179330826,0.0,-26.1913681030273,0.00616881065070629,0.0,0.0,-4.85200691223145,7.24264049530029,2.0,0.0,0.964637100696564,0.00406665913760662,4.37132024765015,2.0,0.0,2.56066012382507,0.44576221704483,0.0,0.0,1.60045528411865,0.0,0.0,1.43566012382507,0.111111111938953,0.70710676908493,9.0,3.37623620033264,0.364276707172394,0.0,9.14285755157471,0.0,0.981605052947998,0.213388353586197,0.050284568220377,11.2089710235596,0.0,0.0,0.119638346135616,7.0,122.0,8.50207042694092,0.0,162.339904785156,135.327087402344,0.0749992877244949,3.19593834877014,6.01585006713867,3.28399991989136,0.0,0.742870688438416,0.0,-0.0625196546316147,0.0,751.02001953125,7.0,0.0,24.0599994659424,-0.0115818995982409,0.0,0.0353628732264042,45.8214,0.0,1.0,10.7199764251709,1.96403026580811,0.318879395723343,0.0,0.777777777777778,9.6923589706421,392.238128662109,8.66474056243896,0.0,2.0,13.162558555603,5.29643678665161,7.66474103927612,2.11999988555908,30.0,0.0,9.0,-10.9723539352417,3.12132024765015,2.0,350.513763427734,1.95710682868958,302.890960693359,0.0,0.0,6.66474103927612,9.14285714285714,24.06,-2.03265190124512,4.0,1.20710682868958,404.115570068359,0.0662746578454971,0.59366637468338,0.728553414344788,253.846069335938,0.0,0.426776707172394,14.0040817260742,29.6158599853516,0.0,0.239276692271233,0.0,0.175219491124153,2.0,0.0,39.4682006835938,21.8641395568848,356.091217041016
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,277.439117431641,367.957824707031,1.0,0.550400972366333,11.8500003814697,228.786514282227,34.7588500976562,20.4687347412109,9.53583335876465,0.0,2.9358,0.0,19.2443237304688,0.0,0.496011286973953,0.0,0.580187559127808,1.21889996528625,0.366758733987808,35.5329704284668,0.0,0.61141961812973,5.60444307327271,3.0,0.621773719787598,0.0,21.1468448638916,1.31037068367004,0.0,0.512737512588501,0.0153829231858253,168.766815185547,0.0458728410303593,-0.00502963876351714,0.0,0.150490432977676,-0.00247413129545748,1.35105729103088,-139.171325683594,-0.00018102556350641,0.0,1.84945595264435,-14.2901153564453,7.27350282669067,1.0,2.38298654556274,0.952607452869415,-6.58309363643639e-06,4.2707257270813,1.0,0.262891709804535,2.98803377151489,0.552642941474915,0.0,0.0,1.64733028411865,0.0,0.0277777779847383,2.01780605316162,0.0,1.30617260932922,4.48148155212402,0.0,0.884900152683258,0.0,2.47933888435364,0.0,7.75579023361206,0.386894524097443,0.0924028605222702,10.9754905700684,9.0,0.0,0.202374130487442,1.0,168.0,8.87444400787354,2.0,123.794982910156,102.085899353027,0.378226280212402,4.42444896697998,9.13327026367188,2.37100005149841,0.0,0.339962989091873,0.0,-0.311899334192276,0.185395404696465,469.010009765625,16.0,0.0598527938127518,26.0200004577637,-0.0320258289575577,0.190371423959732,0.0473925694823265,56.2904,0.0459639020264149,0.0,13.3599882125854,1.76108372211456,0.356426924467087,0.0,0.0714285714285714,14.1661853790283,881.181762695312,18.3323707580566,0.622008442878723,1.0,75.3047561645508,12.7816572189331,16.3323707580566,2.67000007629395,24.0,0.0,4.48148148148148,-62.0990715026855,5.41804218292236,0.0,1130.16564941406,4.37700986862183,993.270812988281,0.0833333358168602,11.7084808349609,11.1661853790283,2.47933884297521,26.02,-6.37633466720581,0.0,3.36283898353577,425.05908203125,0.0309747438877821,0.544286370277405,2.78210639953613,656.499389648438,0.0,1.50921308994293,14.003080368042,29.554723739624,0.0,0.93403172492981,0.0,0.160456046462059,13.0,0.0,63.0211982727051,11.3652772903442,108.672302246094
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,126.099601745605,151.965194702148,1.0,0.483063906431198,11.998706817627,57.5239715576172,42.7798614501953,11.1284551620483,8.7640151977539,0.0,2.0289,3.0,2.36144948005676,0.0,0.595170080661774,0.0,0.0,1.95550000667572,0.371445685625076,5.7508282661438,0.0,0.0,5.59424543380737,0.0,0.378533840179443,5.0,0.0,0.0,1.0,0.172679126262665,0.152642473578453,207.026763916016,0.0334061048924923,-0.0496864542365074,0.0,0.390548408031464,-0.0685682073235512,0.40824830532074,-94.4412307739258,0.0419334247708321,0.0,0.0,-31.6514072418213,4.68613719940186,0.0,0.0,1.0,0.0,2.51933932304382,0.0,0.524890661239624,2.13103771209717,0.42013156414032,0.0,0.0,1.78669655323029,0.0,0.0,1.04978132247925,0.0,0.0,2.25,0.0,0.0,0.0,4.0,0.0,28.06858253479,0.0,0.212212473154068,2.7320556640625,0.0,0.0,0.0,1.0,19.0,1.32152390480042,0.0,42.0071029663086,19.1627521514893,0.621466159820557,9.11340808868408,3.70718169212341,2.15799999237061,0.0,0.703867733478546,0.0,-0.283499717712402,0.0,29.0300006866455,2.0,0.0,0.0,-0.095013216137886,0.0,0.0,26.214,0.0,0.0,28.1382598876953,0.706664025783539,0.112782843410969,0.0,0.25,9.85521221160889,218.266159057617,17.5679664611816,0.40824830532074,0.0,68.9660720825195,0.0,17.4255065917969,1.35000002384186,8.0,0.0,2.25,-31.460865020752,1.80209517478943,0.0,180.682388305664,0.81649661064148,68.0624389648438,0.0,1.0,0.0,4.0,0.0,-10.5439186096191,0.0,0.0,333.126373291016,0.257633030414581,0.883501052856445,0.0,0.0,3.0,0.0,34.9710578918457,12.0603790283203,0.0,0.0,0.0,0.258656531572342,0.0,0.0,25.7096996307373,4.53962087631226,-80.9271621704102
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,290.229034423828,170.851348876953,1.0,0.520752608776093,11.8999996185303,137.368789672852,17.0134582519531,9.32525157928467,7.42852210998535,0.0,1.4817,0.0,8.06128692626953,0.0,0.182246178388596,0.0,0.207735031843185,-1.24259996414185,0.344212561845779,16.7948169708252,0.0,0.182246178388596,3.30462265014648,0.0,0.8040252327919,2.0,0.0,0.0,6.0,0.380554527044296,0.058386106044054,70.7410354614258,0.0258338656276464,-0.0322696194052696,1.0,0.0949890539050102,0.029028968885541,0.492799282073975,-33.4825553894043,-0.0205108150839806,0.0,0.594861328601837,-7.68820524215698,5.54531621932983,3.0,0.492799282073975,1.0,-0.00502320751547813,3.51502966880798,3.0,0.100000001490116,2.44952630996704,0.433601349592209,0.0,0.0,1.40212607383728,0.0,0.0,1.69792556762695,0.0,1.13564145565033,3.92000007629395,0.0,0.757076680660248,0.0,2.38016533851624,0.0,1.44971930980682,0.502847373485565,0.0973032861948013,5.14184045791626,0.0,0.0,0.0788675099611282,1.0,70.0,2.44920754432678,0.0,104.76399230957,49.5860214233398,0.195974797010422,1.74622392654419,3.3661367893219,1.17599999904633,0.0,0.758016049861908,0.0,-0.0927571579813957,0.0,369.029998779297,11.0,0.0,32.6699981689453,-0.0212987344712019,0.0,0.0,33.6162,0.0,0.0,10.4944448471069,1.93461668491364,0.107246726751328,1.0,0.111111111111111,10.2458248138428,410.619842529297,11.218207359314,0.20412415266037,1.0,25.5353965759277,8.25481796264648,12.3289251327515,1.78999996185303,21.0,0.0,3.92,-12.0862007141113,3.26583743095398,0.0,453.736053466797,2.55209517478943,475.236450195312,0.0,0.0,4.99655437469482,2.3801652892562,32.67,-2.77521204948425,4.0,1.77216470241547,360.970062255859,0.147421166300774,0.447772175073624,1.23017168045044,118.212493896484,0.0,0.85364317893982,15.9949169158936,21.5635166168213,1.0,0.246399641036987,1.0,0.376249879598618,3.0,1.0,29.7278995513916,14.7364835739136,219.488006591797
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,527.975952148438,1246.30932617188,9.0,0.536096394062042,11.8900003433228,1000.36810302734,61.611644744873,32.4484519958496,9.00277137756348,0.0,4.6299,0.0,82.956901550293,1.0,0.721770942211151,3.0,0.714346528053284,0.60699999332428,0.188812732696533,190.112030029297,1.0,0.695985853672028,4.87099885940552,3.0,0.802664399147034,13.0,129.284683227539,2.10347986221313,5.0,1.52082657814026,0.370870351791382,129.803237915039,0.0493303090333939,-0.201298296451569,0.0,0.11564339697361,-0.0132272681221366,2.15085911750793,-245.941162109375,0.0804787576198578,2.0,2.55666494369507,-29.1631927490234,13.7495250701904,4.0,3.05545926094055,0.803452789783478,-0.0860458984971046,7.77417659759521,4.0,0.645370423793793,5.65660810470581,0.453276067972183,0.0,0.0,1.51468706130981,0.436435788869858,0.0152145158499479,3.23043608665466,0.391486763954163,1.99568200111389,11.5226335525513,4.56919622421265,1.28453171253204,1.0,9.03686046600342,2.45879077911377,5.14057636260986,0.685038149356842,0.135506704449654,18.7507266998291,3.0,0.0,0.386277556419373,9.0,515.0,12.8160715103149,1.0,347.291595458984,658.021362304688,0.197335571050644,1.84962832927704,21.3439159393311,4.05499982833862,0.0,1.58634948730469,0.0,-0.373896211385727,0.0680413842201233,1939.0400390625,26.0,0.0240562614053488,62.0499992370605,-0.0443358384072781,0.164266422390938,0.196547225117683,90.8726,0.0375895611941814,0.0,24.6833953857422,4.34830617904663,0.262622982263565,0.0,0.409090909090909,23.660737991333,1254.95373535156,29.5462970733643,1.30341649055481,2.0,85.3818664550781,11.5481672286987,29.2655773162842,3.0,49.0,0.0,11.522633744856,-161.774978637695,8.89262199401855,0.0,1489.21276855469,6.29156684875488,1400.05920410156,0.117851130664349,12.0373210906982,24.4911079406738,9.03686087990488,62.05,-19.1829414367676,4.0,4.4073281288147,528.494506835938,0.084602028131485,0.525314688682556,3.31545758247375,1169.48181152344,0.0,2.02451276779175,15.9969301223755,53.1894111633301,0.0,1.27782678604126,0.0,0.231900662183762,8.0,1.0,90.397102355957,32.7525901794434,398.172729492188
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,431.210784912109,675.432800292969,4.0,0.463398158550262,11.9933195114136,468.617095947266,30.2566776275635,19.6878433227539,9.4468011856079,0.100000001490116,3.4094,0.0,71.139762878418,0.0,1.37668943405151,4.0,1.26497995853424,2.41380000114441,0.258293598890305,163.724472045898,0.0,1.19495368003845,5.9936785697937,4.0,0.693802714347839,3.0,17.4652919769287,1.53261888027191,1.0,0.753988146781921,0.166427701711655,190.307083129883,0.031677033752203,-0.112346433103085,0.0,0.0585708767175674,0.0193568989634514,2.89393281936646,-206.815673828125,0.0122478641569614,0.0,3.25243210792542,-10.5688352584839,12.2203359603882,2.0,3.60032296180725,0.971898972988129,0.00971546303480864,6.58590936660767,2.0,0.831987082958221,5.29852533340454,0.613040924072266,0.0,0.0,1.69169783592224,0.0,0.149071201682091,3.31372451782227,0.908560276031494,2.0595850944519,7.13580226898193,6.56572437286377,1.34905076026917,0.0,4.5,3.11060929298401,2.54847049713135,0.846605122089386,0.0312850810587406,19.3957462310791,8.0,0.0,0.462066680192947,4.0,364.0,14.9702491760254,2.0,268.005218505859,291.25390625,0.306197285652161,1.14022278785706,12.236346244812,2.9760000705719,0.0,2.12732744216919,0.0,-0.332759022712708,0.16666667163372,1422.02001953125,26.0,0.0555555559694767,6.48000001907349,-0.0170048773288727,0.214076176285744,0.0281010288745165,84.344,0.0641289129853249,0.0,19.7199764251709,2.29817008972168,0.328873664140701,0.0,0.2,20.9971122741699,1389.14331054688,27.6647415161133,1.40824830532074,2.0,118.279251098633,11.8767204284668,26.6647415161133,3.10999989509583,41.0,0.0,7.1358024691358,-128.539642333984,8.28534698486328,0.0,1820.95654296875,6.33510780334473,1712.71203613281,0.333333343267441,14.3116302490234,20.3323707580566,4.5,6.48,-6.5687198638916,1.0,4.65260648727417,604.052551269531,0.109680101275444,0.615258812904358,3.58629703521729,1298.74731445312,0.0,2.48700189590454,14.0092868804932,46.7894477844238,0.0,1.60180592536926,2.0,0.118488356471062,7.0,0.0,91.3106002807617,28.0105533599854,240.903701782227
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,478.398010253906,6366.3017578125,9.0,0.494912058115005,11.9989995956421,2756.05004882812,197.274444580078,65.1416778564453,12.9253206253052,0.0,5.1616,0.0,290.952453613281,0.0,4.7367959022522,0.0,5.80765914916992,-4.57040023803711,0.0622641332447529,946.271423339844,0.0,7.16057634353638,5.71229553222656,14.0,0.432912230491638,3.0,411.982360839844,0.0,0.0,2.49400663375854,1.35550630092621,626.671264648438,0.0589480511844158,-0.485535621643066,10.0,0.0515727698802948,-0.0484974086284637,14.4179229736328,-3610.251953125,-0.193183839321136,6.0,21.3481788635254,-132.132766723633,30.2115345001221,18.0,32.1558609008789,0.627188622951508,-0.0436845421791077,18.6347312927246,22.0,2.83245873451233,15.2974863052368,0.301677614450455,0.129261121153831,0.0,1.28135573863983,0.0,0.539522230625153,10.2356443405151,0.0,7.05727195739746,17.8752002716064,0.0,5.0102219581604,6.0,10.52734375,0.0,1.39019811153412,3.15249872207642,0.315780818462372,37.9196090698242,10.0,0.0,2.10343360900879,9.0,2634.0,28.4580554962158,6.0,528.662902832031,3045.62622070312,0.567087769508362,0.0190104208886623,71.9860687255859,-2.71399998664856,0.0,3.90302085876465,0.0,-3.26699161529541,0.33791571855545,4263.259765625,110.0,0.125863581895828,426.420013427734,-0.119569674134254,0.937020421028137,0.372811377048492,199.1444,0.275738030672073,1.29482793807983,97.0624465942383,5.55853176116943,0.312862932682037,0.0,0.142857142857143,103.401390075684,6165.72900390625,131.952713012695,8.81057643890381,20.0,692.51513671875,9.36526298522949,144.746276855469,2.11999988555908,82.0,1.15470051765442,17.8752,-3989.57836914062,28.9362106323242,2.0,9326.4580078125,21.4594135284424,10151.154296875,2.54207372665405,37.7282447814941,158.181365966797,10.52734375,437.74,-146.015853881836,0.0,17.9481086730957,693.086853027344,0.102928824722767,0.484766036272049,15.1876564025879,9572.197265625,0.0,10.9210119247437,31.9753131866455,103.355033874512,0.0,9.35339832305908,0.0,0.146587267518044,58.0,2.0,217.592407226562,54.0569686889648,-148.273254394531
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,150.197967529297,111.425628662109,1.0,0.434583276510239,11.9986352920532,53.2418479919434,33.0934181213379,9.09143543243408,7.11486625671387,0.0,1.9777,2.0,2.65828490257263,0.0,0.0,0.0,0.0,1.51820003986359,0.476484477519989,6.56468963623047,1.0,0.0,5.25948715209961,0.0,0.477824091911316,5.0,0.0,0.0,1.0,0.169378027319908,0.0772592276334763,164.139419555664,0.0289225392043591,-0.0332078598439693,0.0,0.231378927826881,0.0113530382514,0.0,-58.1837768554688,-0.0365978591144085,0.0,0.0,-24.0019836425781,4.12959432601929,0.0,0.0,1.0,0.0198230687528849,2.19801902770996,0.0,0.0,1.0765768289566,0.24921777844429,0.0,0.0,1.18113088607788,0.0,0.0,0.534522473812103,0.0,0.303045749664307,4.0,0.0,0.0,0.0,4.0,0.0,35.8941497802734,0.0,0.087548516690731,3.40787982940674,0.0,0.0,0.0,1.0,24.0,2.37828516960144,0.0,47.2128372192383,16.7359027862549,0.522175908088684,5.10833883285522,2.85777807235718,2.09899997711182,0.0,0.27942281961441,0.0,-0.185099765658379,0.0,44.0200004577637,2.0,0.0,0.0,-0.0763573944568634,0.0,0.0,25.713,0.0,0.0,20.4255065917969,0.750171899795532,0.273408651351929,0.0,0.25,7.90347480773926,174.897933959961,6.90347480773926,0.0,0.0,51.5951538085938,2.38110160827637,5.90347480773926,1.57000005245209,9.0,0.0,4.0,-18.2893371582031,1.35355341434479,0.0,125.042137145996,0.70710676908493,74.689338684082,0.0,0.0,8.71275329589844,4.0,0.0,-7.54472064971924,0.0,0.353553384542465,314.33740234375,0.0819931551814079,0.497329831123352,0.0,28.1061096191406,2.0,0.0,34.9701538085938,12.3071718215942,0.0,0.0,0.0,0.220128625631332,2.0,0.0,25.2765998840332,5.21282815933228,-13.9414396286011
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,42.3596305847168,140.342666625977,1.0,0.701089203357697,11.998706817627,21.6608409881592,32.3092269897461,2.46404409408569,10.7188091278076,0.0,2.5954,4.0,2.89387011528015,0.0,1.54629719257355,0.0,0.584445416927338,2.44409990310669,0.326859712600708,6.80236577987671,0.0,0.0,6.0832462310791,0.0,0.154342517256737,6.0,0.0,0.0,1.0,0.0789239332079887,0.190266981720924,232.092483520508,0.00897804740816355,-0.0728515684604645,0.0,0.558782637119293,-0.0749565586447716,1.06066012382507,-118.681823730469,0.0526746362447739,0.0,0.353553384542465,-29.8451843261719,5.74268054962158,0.0,0.0,1.0,0.0,2.85617733001709,0.0,2.09263730049133,3.53213882446289,0.419668078422546,0.515432417392731,0.0,1.82739520072937,0.0,0.0,1.36370599269867,0.0,0.0,1.63265311717987,0.0,0.0,0.0,5.33333349227905,0.0,20.0552616119385,0.0,0.313979119062424,3.01780200004578,0.0,0.0,0.0,1.0,24.0,1.42837131023407,0.0,11.6256904602051,5.94486379623413,0.845657467842102,0.0,0.676262140274048,2.81100010871887,0.0,0.705275535583496,0.0,-0.432431817054749,0.0,19.0400009155273,3.0,0.0,0.0,-0.108744598925114,0.0,0.0,31.01,0.0,0.0,36.8510131835938,0.88415515422821,0.10498633235693,0.0,0.2,12.8069496154785,374.143127441406,37.9452095031738,1.56066012382507,0.0,63.6982765197754,0.0,26.1382598876953,1.24000000953674,8.0,0.353553384542465,1.63265306122449,-32.5724792480469,2.91421365737915,0.0,400.327880859375,1.06066012382507,128.86604309082,0.0,0.0,0.0,5.33333333333333,0.0,-8.19107437133789,0.0,0.0,274.452117919922,0.233705043792725,0.706637978553772,0.0,0.0,4.0,0.0,34.9720077514648,13.5735864639282,0.0,0.0,0.0,0.292979866266251,0.0,0.0,31.2667999267578,3.86641407012939,-189.732849121094
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,406.276336669922,1536.97021484375,9.0,0.392148375511169,11.9974336624146,975.488037109375,88.6581649780273,37.8207550048828,8.80393695831299,0.0,1.5092,0.0,45.7952651977539,0.0,0.543943524360657,0.0,0.640296638011932,-0.522899985313416,0.14510703086853,96.2413482666016,2.0,0.551119387149811,3.13346838951111,0.0,0.634682416915894,9.0,126.559623718262,0.598408460617065,7.0,1.52390158176422,0.617892742156982,233.849044799805,0.059083353728056,-0.349193751811981,0.0,0.167336493730545,0.0281930826604366,2.19603204727173,-561.482238769531,0.115501619875431,1.0,2.64943552017212,-50.8374099731445,11.4252815246582,5.0,3.03774213790894,0.802289307117462,-0.260361552238464,6.50804281234741,6.0,0.504339337348938,4.6284875869751,0.437383651733398,0.0190900880843401,0.365148365497589,1.32987058162689,0.0,0.0,2.70034766197205,0.0,1.7373263835907,9.20918369293213,0.0,1.01635885238647,3.0,9.58579921722412,0.0,3.21093988418579,0.560745537281036,0.422291845083237,13.2406539916992,0.0,0.0,0.362473607063293,9.0,444.0,8.2201919555664,0.0,260.067779541016,624.434631347656,0.365317553281784,2.69966602325439,24.2100238800049,1.34500002861023,0.117851130664349,1.17788052558899,0.0559016987681389,-0.877144157886505,0.16666667163372,1180.09997558594,21.0,0.0645284727215767,107.589996337891,-0.0794178992509842,0.165963649749756,0.197710692882538,70.3366,0.0581285208463669,1.19055080413818,28.4405288696289,3.8425817489624,0.215622305870056,1.21644043922424,0.428571428571429,24.9331035614014,1051.25830078125,38.0726661682129,2.66583180427551,7.0,149.69270324707,6.35985279083252,25.7217102050781,1.57000005245209,40.0,0.353553384542465,9.20918367346939,-359.419006347656,9.66361618041992,2.0,1306.33959960938,5.41651582717896,1065.79455566406,0.0,5.5662636756897,25.2930908203125,9.58579881656805,113.04,-32.5423164367676,4.0,4.00667381286621,513.565734863281,0.0889593958854675,0.500338554382324,2.9625608921051,1032.16345214844,3.0,1.67722547054291,19.001256942749,41.1020660400391,1.0,1.36354494094849,1.0,0.290210872888565,7.0,1.0,64.0654983520508,27.6799335479736,172.427291870117
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,239.019836425781,201.723022460938,0.0,0.452298849821091,11.8500003814697,142.472045898438,25.5412330627441,15.4239950180054,7.63714265823364,0.0,1.5772,,8.29505252838135,,0.303561210632324,1.0,0.239411175251007,0.65310001373291,0.507396936416626,15.5203981399536,0.0,0.286372244358063,5.48577499389648,2.0,0.706275582313538,0.0,20.9701309204102,0.333333343267441,0.0,0.420988202095032,0.0168173983693123,99.4030685424805,0.0455760955810547,-0.00572856608778238,,0.208197668194771,-0.0038037549238652,0.81649661064148,-59.2509765625,-0.000120649856398813,,0.760079681873322,-10.1172389984131,4.88675117492676,1.0,1.13807117938995,0.93803572654724,0.00435938173905015,2.61004233360291,1.0,0.262891709804535,1.91068363189697,0.137062802910805,0.0,0.0,1.13376665115356,0.0,0.0,1.07735025882721,0.0,0.566452920436859,2.51999998092651,1.63299322128296,0.414672315120697,0.0,1.79999995231628,1.0,10.6401796340942,0.087630569934845,0.099439449608326,6.45848846435547,4.0,0.0,0.0,0.0,58.0,4.74404191970825,1.0,80.8897857666016,48.2158012390137,0.293724417686462,6.50333166122437,5.21983289718628,0.926999986171722,0.0,0.100133143365383,0.0,-0.175079688429832,0.0833333358168602,233.009994506836,7.0,0.0277777779847383,26.0200004577637,-0.0298952553421259,0.16666667163372,0.0619642809033394,35.5914,0.0438152849674225,0.0,8.35998821258545,1.61431348323822,0.300907760858536,0.0,0.0,8.16618537902832,402.901947021484,10.3323707580566,0.577350258827209,1.0,33.6402740478516,3.30192732810974,7.33237028121948,2.11999988555908,17.0,0.0,2.52,-20.051887512207,3.3650438785553,,478.589752197266,2.30453038215637,320.166900634766,0.0,5.65685415267944,2.16618514060974,1.8,26.02,-3.42390537261963,0.0,1.4267463684082,317.452758789062,0.0155041143298149,0.544404983520508,1.30473780632019,85.6713714599609,0.0,0.333333343267441,14.003077507019,19.4211368560791,0.0,0.0,,0.249952211976051,7.0,,38.7876014709473,9.17886257171631,139.616760253906
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,182.181671142578,278.403442382812,2.0,0.503615140914917,11.9965486526489,170.810623168945,46.9342346191406,20.5168399810791,5.55851697921753,0.0,0.6393,0.0,4.37025117874146,1.0,0.0263523142784834,0.0,0.0186339002102613,0.655700027942657,0.34726619720459,9.78667068481445,2.0,0.0,4.0085973739624,0.0,0.613536357879639,6.0,118.658172607422,0.0,0.0,0.575241923332214,0.231235846877098,114.75537109375,0.0690949186682701,-0.199081853032112,0.0,0.298696279525757,0.109469585120678,0.288675129413605,-107.592796325684,-0.0193323809653521,1.0,0.288675129413605,-26.4173946380615,3.13991904258728,3.0,0.0,0.600392818450928,-0.00667327595874667,1.3216814994812,3.0,0.0456435456871986,0.589670360088348,0.354895234107971,0.0,0.0,1.49966466426849,0.5,0.0,0.194963529706001,0.0,0.0789344683289528,3.20000004768372,1.0,0.0,1.0,5.33333349227905,0.333333343267441,9.70184230804443,0.0,0.299426376819611,4.88294744491577,0.0,0.0,0.0,2.0,31.0,3.75772166252136,0.0,54.0964889526367,50.7200050354004,0.386463642120361,2.59263229370117,6.092209815979,0.949999988079071,0.0,0.144801437854767,0.0,-0.362342119216919,0.0,70.0299987792969,3.0,0.0,53.310001373291,-0.0889663100242615,0.0,0.399607181549072,21.6375,0.0,0.0,7.90892601013184,0.980424106121063,0.327170133590698,0.0,0.4,6.16246128082275,128.020935058594,7.21349287033081,0.40824830532074,3.0,34.0751190185547,0.0,3.49827718734741,1.46000003814697,11.0,0.0,3.2,-31.9482879638672,2.18252205848694,0.0,116.228851318359,0.866025388240814,68.804931640625,0.0,0.5,2.49827718734741,5.33333333333333,53.31,-7.84430313110352,0.0,0.577350258827209,178.278869628906,0.0296545177698135,0.64115434885025,0.0,37.8926086425781,0.0,0.0,15.9982585906982,11.317964553833,0.0,0.0,0.0,0.200785309076309,6.0,0.0,19.2166004180908,7.38203477859497,67.4263076782227
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,195.898849487305,536.248291015625,3.0,0.482581555843353,11.8500003814697,197.132080078125,48.4542465209961,13.2466049194336,9.72992134094238,0.0,5.2171,2.0,26.5907649993896,1.0,0.91360330581665,0.0,1.06673061847687,1.2878999710083,0.305923640727997,53.6031951904297,0.0,1.11805987358093,3.56416296958923,5.0,0.367613434791565,3.0,10.3947858810425,3.08133912086487,0.0,0.369927614927292,0.232480511069298,336.994781494141,0.0248578786849976,-0.0574504658579826,2.0,0.125786408782005,-0.0544153526425362,2.78576731681824,-339.1162109375,0.0108154136687517,0.0,3.45401000976562,-35.2076416015625,10.4811973571777,3.0,4.3356409072876,0.98049372434616,-0.0737953186035156,5.69029808044434,1.0,0.591416001319885,4.27145290374756,0.393632650375366,0.0,0.0,1.42421722412109,0.333333343267441,0.0509984381496906,2.69974112510681,0.0,1.76791286468506,6.43787002563477,0.0,1.06872153282166,0.0,3.99583768844604,0.0,3.18001055717468,0.533206284046173,0.219878777861595,12.5832834243774,7.0,0.0,0.22688926756382,3.0,316.0,10.0895490646362,0.0,104.393249511719,105.050422668457,0.632386565208435,0.901925325393677,7.05903148651123,4.76300001144409,0.0,0.893922984600067,0.0,-0.636367559432983,0.151374712586403,370.059997558594,25.0,0.0518340393900871,43.3699989318848,-0.0660687983036041,0.291233360767365,0.0195063054561615,71.8,0.0881382301449776,0.0,36.1089019775391,1.59981167316437,0.351366221904755,0.0,0.157894736842105,24.8407764434814,1191.30029296875,36.9063415527344,1.39516818523407,0.0,179.582366943359,6.39426708221436,38.7280426025391,2.11999988555908,25.0,0.0,6.43786982248521,-180.712875366211,7.91611242294312,0.0,1572.40515136719,6.07945203781128,1460.42578125,0.284517794847488,13.0106897354126,34.7267036437988,3.99583766909469,55.05,-18.7619285583496,0.0,4.59700202941895,522.498840332031,0.0710405185818672,0.548002958297729,3.56158638000488,1075.4404296875,2.0,2.30855226516724,34.9698524475098,33.6535491943359,0.0,1.36995851993561,0.0,0.12713785469532,16.0,0.0,15.7361001968384,11.6644487380981,-141.095916748047
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,378.555206298828,1252.91833496094,1.0,0.360902845859528,11.994384765625,852.62158203125,74.1097106933594,40.4003067016602,10.8326835632324,0.0,0.4458,0.0,33.4485626220703,0.0,1.17085099220276,0.0,1.62696886062622,-0.851700007915497,0.139427900314331,70.9182357788086,1.0,1.97110533714294,5.57485389709473,1.0,0.680508553981781,0.0,102.376647949219,8.66150188446045,0.0,1.53271234035492,0.331382423639297,177.727615356445,0.0726254805922508,-0.218105524778366,0.0,0.0840854421257973,0.0462476462125778,3.07395315170288,-400.296691894531,-0.00252450932748616,0.0,5.23067235946655,-33.709400177002,10.2735023498535,5.0,7.55215978622437,0.815962970256805,0.0320469290018082,6.18140935897827,5.0,0.578846037387848,4.7612886428833,0.416754364967346,0.0,0.0,1.22982466220856,0.0,0.093932494521141,3.44855713844299,0.0,2.51151442527771,5.78000020980835,0.0,1.75686252117157,2.0,2.88000011444092,0.0,2.55423736572266,0.997799277305603,0.147718459367752,11.7806062698364,5.0,0.0,0.55283260345459,1.0,307.0,8.00160598754883,1.0,210.583755493164,474.298736572266,0.319491475820541,3.45056390762329,22.4739971160889,-0.119999997317791,0.0,1.28973150253296,0.0,-0.719592034816742,0.213173180818558,1102.06994628906,31.0,0.0801875367760658,121.839996337891,-0.0605975948274136,0.40759339928627,0.184037044644356,68.9132,0.118465080857277,2.18224716186523,21.5199165344238,2.4892692565918,0.259413868188858,0.0,0.0476190476190476,22.8280372619629,1621.07409667969,33.8217811584473,1.36557853221893,7.0,98.8668212890625,6.08364343643188,35.1265335083008,2.00999999046326,36.0,0.0,5.78,-222.678176879883,8.48842716217041,4.0,2306.42822265625,7.0207691192627,2340.3525390625,0.328532844781876,8.4934778213501,31.1541519165039,2.88,131.08,-18.7519607543945,2.0,6.17600011825562,453.906188964844,0.109479211270809,0.452167510986328,4.92845678329468,1886.13647460938,0.0,3.52726078033447,14.0106678009033,40.1554794311523,2.0,2.1840455532074,0.0,0.211302310228348,6.0,0.0,70.2317962646484,20.5645198822021,200.827590942383
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,106.984809875488,80.9423294067383,0.0,0.806646883487701,11.9994735717773,31.8654594421387,34.8145332336426,10.2760963439941,6.53172636032104,0.0,1.4215,2.0,0.901273846626282,0.0,0.0,0.0,0.0,1.07290005683899,0.5,2.74642562866211,0.0,0.0,4.95766448974609,0.0,0.393681019544601,2.0,0.0,0.0,1.0,0.117258012294769,0.104592353105545,164.770248413086,0.0378138162195683,-0.0697282329201698,0.0,0.500762104988098,0.0174320582300425,0.0,-49.0768699645996,0.0,0.0,0.0,-24.5384349822998,2.97489356994629,0.0,0.0,1.0,0.0,1.60356748104095,0.0,0.0,0.909137308597565,0.400000005960464,0.0,0.0,1.60664689540863,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,45.0043601989746,0.0,0.185354650020599,1.69785928726196,0.0,0.0,0.0,0.0,6.0,0.808174252510071,0.0,29.0736637115479,8.65960025787354,0.606318950653076,15.5435647964478,2.79258108139038,1.51900005340576,0.0,0.319816172122955,0.0,-0.18059229850769,0.0,10.0200004577637,0.0,0.0,0.0,-0.0902961492538452,0.0,0.0,16.573,0.0,0.0,18.4255065917969,0.569868922233582,0.10699699819088,0.0,0.0,5.90347480773926,64.7898406982422,8.71275329589844,0.0,0.0,44.7771492004395,0.0,0.0,1.35000002384186,5.0,0.0,2.0,-13.3368883132935,0.70710676908493,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-6.66844415664673,0.0,0.0,271.755065917969,0.18836435675621,0.400000005960464,0.0,0.0,2.0,0.0,34.9701538085938,7.45358610153198,0.0,0.0,0.0,0.335639655590057,0.0,0.0,16.4382991790771,3.0264139175415,-57.7854423522949
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,257.651611328125,139.21989440918,1.0,0.442530989646912,11.8900003433228,125.565612792969,14.2615995407104,8.69570732116699,7.49042320251465,0.0,1.4313,0.0,6.49226808547974,1.0,0.61237245798111,4.0,0.20412415266037,0.981800019741058,0.77616161108017,14.0051345825195,0.0,0.0,4.65437078475952,0.0,0.901922941207886,6.0,13.2996301651001,0.0,0.0,0.439548999071121,0.168171614408493,28.017599105835,0.0304397791624069,-0.0867317318916321,0.0,0.123332180082798,-0.0128095149993896,1.06066012382507,-13.6542797088623,0.0154554387554526,0.0,0.353553384542465,-5.56589269638062,4.90824842453003,1.0,0.0,0.953443944454193,0.0,2.11237239837646,1.0,1.11237239837646,2.31649661064148,0.543778598308563,0.20412415266037,0.0,1.46914756298065,0.0,0.0,0.61237245798111,2.44948983192444,0.0,1.63265311717987,0.0,0.0,0.0,5.33333349227905,0.0,10.3226623535156,0.0,0.13202939927578,4.54572582244873,0.0,3.36358571052551,0.0,1.0,24.0,2.23458290100098,0.0,73.6031265258789,35.8702278137207,0.0980770736932755,0.0,2.48409581184387,1.32000005245209,0.0,1.06886291503906,0.0,-0.0477975197136402,0.0,259.010009765625,3.0,0.0,9.22999954223633,-0.0194836985319853,0.0,0.0465560518205166,26.762,0.0,0.0,6.77446889877319,1.24228024482727,0.118684142827988,0.0,0.2,5.66418409347534,198.32487487793,7.99627590179443,1.56066012382507,1.0,8.00376510620117,0.0,3.0,1.89999997615814,18.0,0.353553384542465,1.63265306122449,-3.90060710906982,2.91421365737915,0.0,230.946090698242,1.06066012382507,79.263427734375,0.0,0.0,0.0,5.33333333333333,9.23,-1.59000408649445,0.0,0.0,272.369567871094,0.235135793685913,0.482838064432144,0.0,0.0,0.0,0.0,15.9949159622192,17.603515625,0.0,0.0,0.0,0.273285329341888,0.0,0.0,26.8162994384766,15.0344839096069,229.634002685547
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,305.380615234375,327.474548339844,5.0,0.651813805103302,11.9963550567627,281.141998291016,33.6691436767578,16.6343517303467,6.4919810295105,0.0,0.7954,0.0,10.9666576385498,1.0,0.0,1.0,0.0,-1.10430002212524,0.427290380001068,23.8765392303467,0.0,0.0,3.72817587852478,0.0,0.858515501022339,8.0,69.4224090576172,0.0,5.0,0.790373563766479,0.269802421331406,50.3271217346191,0.0467641018331051,-0.116315901279449,0.0,0.227923065423965,-0.0998470187187195,0.0,-46.3325614929199,0.111926056444645,1.0,0.0,-17.0347919464111,5.39099597930908,2.0,0.0,0.804832994937897,-0.023603105917573,3.10068488121033,2.0,0.0,1.68953263759613,0.545319437980652,0.0,0.0,1.75473070144653,0.333333343267441,0.0,0.877853214740753,0.0,0.413011431694031,7.0,1.76976454257965,0.219874396920204,0.0,7.19999980926514,0.0,13.9818878173828,0.104443646967411,0.0920869782567024,9.95581340789795,0.0,0.0,0.0322748608887196,5.0,74.0,8.73967552185059,0.0,108.626243591309,100.004379272461,0.141484469175339,6.15139245986938,5.91696786880493,0.66100001335144,0.0,0.429908335208893,0.0,-0.130254581570625,0.0,385.019989013672,5.0,0.0,29.4599990844727,-0.0478898547589779,0.0,0.195166990160942,32.8128,0.0,0.0,9.54893779754639,0.786229610443115,0.408384829759598,0.0,0.714285714285714,7.99627590179443,229.997955322266,6.99627590179443,0.0,2.0,17.9017448425293,4.50879764556885,6.10656118392944,1.89999997615814,22.0,0.0,7.0,-16.4808502197266,2.41421365737915,0.0,196.198394775391,1.45710682868958,158.408325195312,0.0,0.0,4.66418409347534,7.2,29.46,-6.05940723419189,2.0,0.853553414344788,286.285308837891,0.0431816391646862,0.557597398757935,0.478553384542465,121.230690002441,0.0,0.25,15.9982585906982,21.4991016387939,0.0,0.125,0.0,0.0789719149470329,0.0,0.0,30.042200088501,17.2208976745605,255.053482055664
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,377.852447509766,385.038452148438,6.0,0.465172737836838,11.9886302947998,328.648559570312,31.1918830871582,16.6024627685547,7.39358568191528,0.0,1.6407,0.0,20.6072807312012,0.0,0.113807119429111,2.0,0.0743570029735565,-1.41349995136261,0.325070351362228,41.4646186828613,1.0,0.0525783412158489,3.599769115448,0.0,0.853547394275665,11.0,64.6235733032227,0.0,4.0,0.742398619651794,0.242558270692825,64.8323287963867,0.0375040285289288,-0.122599929571152,1.0,0.239992961287498,-0.0325556173920631,0.492799282073975,-56.3898735046387,0.0491257160902023,0.0,0.348461717367172,-14.5894212722778,7.28580331802368,3.0,0.246399641036987,0.854018986225128,-0.00329730822704732,4.0146689414978,3.0,0.115470051765442,2.47290444374084,0.398415565490723,0.0,0.0,1.44668781757355,0.0,0.0,1.35311305522919,0.125,0.699366331100464,8.10000038146973,3.32753610610962,0.360025495290756,0.0,7.90123462677002,0.0,12.73850440979,0.171420574188232,0.286292612552643,14.0267782211304,0.0,0.0,0.0840241983532906,6.0,137.0,12.4106779098511,0.0,167.269515991211,145.487716674805,0.146452590823174,3.52466154098511,7.34965753555298,2.51099991798401,0.0,0.48778834939003,0.0,-0.127381563186646,0.0,566.030029296875,9.0,0.0,32.6699981689453,-0.0329566821455956,0.0,0.145981028676033,46.461,0.0,0.0,12.4944448471069,1.12831223011017,0.413588464260101,1.0,0.6,11.1906356811523,425.020660400391,11.218207359314,0.288675129413605,3.0,28.7002830505371,6.10058832168579,10.2179288864136,2.00999999046326,27.0,0.0,8.1,-24.9629383087158,3.71630859375,0.0,413.209442138672,2.49740028381348,355.222473144531,0.0,0.0,7.66446256637573,7.90123456790123,32.67,-6.45851421356201,4.0,1.30047678947449,378.061187744141,0.034775510430336,0.583099484443665,0.794575989246368,286.608489990234,0.0,0.473461717367172,16.0059261322021,27.7506885528564,0.0,0.267537385225296,1.0,0.0804398730397224,5.0,1.0,41.2243003845215,20.4293117523193,313.020111083984
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,395.719573974609,825.176086425781,3.0,0.628829479217529,11.9961957931519,616.323059082031,52.9116859436035,28.973669052124,10.0171718597412,0.0,2.5352,0.0,49.17138671875,2.0,0.945359408855438,2.0,1.10783922672272,-0.975000023841858,0.222817689180374,92.2311782836914,0.0,1.17347240447998,4.9990086555481,6.0,0.746898829936981,2.0,67.1430816650391,5.26933193206787,0.0,1.16327571868896,0.340085357427597,134.097259521484,0.0546862035989761,-0.178155511617661,0.0,0.0797325149178505,-0.0531510189175606,2.99437594413757,-208.853042602539,0.0924159958958626,0.0,4.12112474441528,-23.9380168914795,10.4352989196777,4.0,5.2467827796936,0.873271107673645,-0.0247300174087286,5.52816295623779,4.0,0.451184451580048,3.91345882415771,0.411143392324448,0.0,0.0,1.65705716609955,0.0,0.0670614913105965,2.800288438797,0.111111111938953,1.78141415119171,6.43787002563477,2.41317749023438,1.17809188365936,0.0,3.32179927825928,2.7623987197876,2.96339273452759,0.634576857089996,0.094812586903572,15.3870754241943,6.0,0.0,0.333140581846237,3.0,264.0,11.2268095016479,2.0,209.658874511719,326.538330078125,0.253101170063019,2.07604742050171,15.3507375717163,0.882000029087067,0.0,0.715554356575012,0.0,-0.394198596477509,0.136082768440247,919.039978027344,28.0,0.0481125228106976,70.5,-0.0451816879212856,0.310875236988068,0.126728862524033,73.8068,0.0714758932590485,0.0,20.268913269043,3.44471120834351,0.297219455242157,0.0,0.157894736842105,20.660737991333,1281.28930664062,27.9931087493896,1.13807117938995,2.0,71.0469818115234,5.46963167190552,31.100040435791,2.55999994277954,34.0,0.0,6.43786982248521,-110.653854370117,7.43748807907104,0.0,1750.05871582031,6.52149343490601,1759.42346191406,0.319035589694977,15.0080585479736,23.9931087493896,3.32179930795848,70.5,-12.682765007019,0.0,4.89777135848999,462.673736572266,0.0465035960078239,0.617084324359894,3.8245849609375,1331.70654296875,0.0,2.57619261741638,15.9982633590698,39.1126861572266,0.0,1.61506271362305,0.0,0.223870441317558,16.0,0.0,79.8580017089844,20.0033111572266,261.622283935547
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,376.064514160156,561.953918457031,0.0,0.542712509632111,11.9944229125977,473.993560791016,38.612117767334,23.7758502960205,10.0911874771118,0.0,1.2951,0.0,19.7946643829346,0.0,1.14936113357544,0.0,1.88137233257294,-1.77540004253387,0.234623789787292,40.7238960266113,1.0,2.49494576454163,5.55966711044312,0.0,0.84347403049469,0.0,48.2136306762695,2.80396580696106,6.0,1.06311881542206,0.229221642017365,69.7874069213867,0.0533267855644226,-0.166599407792091,0.0,0.149167090654373,0.0858691334724426,2.1363730430603,-87.9603881835938,-0.0481136068701744,0.0,3.67258810997009,-14.8362684249878,8.42190551757812,2.0,5.36710071563721,0.89186179637909,0.00713324500247836,5.70203447341919,3.0,0.47747141122818,4.62896919250488,0.459088176488876,0.0,0.25,1.53893840312958,0.0,0.0940491408109665,3.7165515422821,0.0,3.01035833358765,3.53875231742859,0.0,2.3822820186615,1.0,1.546875,0.0,1.4857017993927,1.39094066619873,0.109640255570412,8.82953453063965,0.0,0.0,0.935019969940186,0.0,166.0,5.75557327270508,0.0,167.669082641602,211.330932617188,0.15652596950531,5.91668748855591,10.6005086898804,0.861999988555908,0.078567422926426,1.02702808380127,0.0430331490933895,-0.19728609919548,0.37359693646431,974.039978027344,21.0,0.219020053744316,53.7000007629395,-0.0332762226462364,0.648104131221771,0.108138211071491,52.9034,0.315344512462616,0.333333343267441,15.4399518966675,2.04693245887756,0.238891035318375,1.0,0.0,17.3294811248779,1181.72888183594,25.5756320953369,0.894173979759216,4.0,31.1148490905762,5.41658639907837,23.1880264282227,2.11999988555908,32.0,0.0,3.53875236294896,-39.2173080444336,6.28625202178955,2.0,1709.78369140625,5.43360376358032,1499.60827636719,0.191638320684433,8.9062271118164,16.3570995330811,1.546875,56.94,-6.61477851867676,6.0,4.78612565994263,397.638275146484,0.116317361593246,0.537137687206268,4.15251350402832,1006.52691650391,0.0,2.7225456237793,14.0089263916016,34.0022735595703,3.0,1.9376163482666,1.0,0.231827914714813,3.0,0.0,45.557300567627,22.977725982666,306.277099609375
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,239.77685546875,572.004211425781,2.0,0.513778328895569,11.9985370635986,289.908599853516,47.6146774291992,13.1907997131348,13.2399339675903,0.0,2.8514,3.0,20.0697860717773,0.0,2.3341372013092,0.0,3.6075336933136,3.23449993133545,0.230439200997353,42.9529266357422,2.0,4.68471479415894,5.94171857833862,0.0,0.506829500198364,5.0,83.8951263427734,4.24264049530029,2.0,0.61279571056366,0.43500217795372,233.314895629883,0.0278821159154177,-0.228622242808342,2.0,0.273214757442474,0.0984530672430992,3.06982517242432,-282.095581054688,-0.0228299684822559,0.0,5.29395484924316,-34.4238777160645,11.1137495040894,4.0,8.15641498565674,0.82266628742218,-0.199142158031464,6.59340715408325,4.0,3.56898164749146,7.77732419967651,0.456662595272064,0.892755091190338,0.0,1.34792482852936,0.0,0.149249538779259,4.03246784210205,0.0,3.24216198921204,4.34911251068115,0.0,2.48183035850525,2.0,2.48828125,0.0,7.17953538894653,1.46552443504333,0.356682658195496,8.4709997177124,0.0,0.0,0.995282053947449,2.0,183.0,5.07711744308472,0.0,113.436454772949,137.153366088867,0.493170499801636,0.0,6.24045848846436,2.26799988746643,0.0641500279307365,1.49454784393311,0.0372678004205227,-0.596280932426453,0.347716152667999,385.070007324219,24.0,0.184332758188248,62.6800003051758,-0.0727636367082596,0.615596115589142,0.177333727478981,62.8682,0.278502225875854,0.0,47.1749382019043,1.89933443069458,0.199514612555504,0.0,0.117647058823529,27.6350154876709,1673.32006835938,75.3890151977539,2.35380864143372,3.0,110.379356384277,3.96540641784668,42.1041107177734,1.67999994754791,24.0,0.353553384542465,4.3491124260355,-133.457107543945,7.7590389251709,0.0,2364.078125,5.42431783676147,2060.90991210938,0.36982524394989,6.87156677246094,39.1493873596191,2.48828125,62.68,-16.2856540679932,2.0,4.68657207489014,389.196624755859,0.176431104540825,0.37748384475708,3.92355966567993,1696.76635742188,3.0,2.06961703300476,34.9710578918457,33.3183441162109,1.0,1.42892241477966,1.0,0.224216088652611,5.0,0.0,68.1818008422852,16.1816558837891,6.46195316314697
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,,4.0,,11.9974594116211,,,,10.1799783706665,0.0,3.9848,0.0,,0.0,0.806065320968628,0.0,0.953585743904114,1.40639996528625,,,1.0,0.902746856212616,3.3925347328186,4.0,,7.0,,3.38654565811157,0.0,,0.809455096721649,,,-0.431308269500732,2.0,,-0.133136212825775,4.50703191757202,,0.298081129789352,1.0,4.44344043731689,,10.1042881011963,5.0,5.24973821640015,,-0.279452115297318,5.70082187652588,5.0,0.520062506198883,4.18003606796265,,0.0134987309575081,0.0,,0.75394743680954,0.0454271920025349,2.70586347579956,0.0,1.82236266136169,6.40582704544067,0.0,1.01451373100281,1.0,4.25,0.0,,0.604545474052429,0.475094169378281,,3.0,0.0,0.34177154302597,4.0,353.0,,0.0,,,,,,2.45199990272522,0.235702261328697,,0.113077633082867,,0.287457466125488,245.110000610352,26.0,0.107108667492867,132.679992675781,,0.464041620492935,,64.4168,0.111772589385509,0.5,34.8117256164551,,,0.338061690330505,0.19047619047619,29.0190601348877,1159.65246582031,48.0468826293945,2.60760712623596,3.0,,1.31037068367004,39.6226654052734,1.24000000953674,24.0,0.288675129413605,6.40582726326743,,9.51916122436523,0.0,1606.17761230469,6.87029600143433,1282.30590820312,0.86237245798111,5.87101554870605,36.2425765991211,4.25,132.68,,4.0,4.6957893371582,,,,3.31979608535767,1200.443359375,3.0,2.4961793422699,31.9720726013184,29.5861721038818,2.0,1.60859644412994,0.0,,16.0,1.0,27.209400177002,16.0738277435303,
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,221.007995605469,216.88655090332,1.0,0.411173313856125,11.9888439178467,147.237243652344,55.7761535644531,20.6522121429443,5.54275465011597,0.0,0.257,0.0,2.14850544929504,0.0,0.0,0.0,0.0,-0.468600004911423,0.552758157253265,5.71205282211304,2.0,0.0,3.27396249771118,0.0,0.67886757850647,5.0,148.325439453125,0.0,0.0,0.452266871929169,0.203314870595932,104.545913696289,0.0634371489286423,-0.0672179237008095,1.0,0.325980395078659,0.00201055174693465,0.0,-69.649299621582,-0.0898998230695724,1.0,0.0,-35.1239395141602,2.58751273155212,2.0,0.0,0.544390499591827,0.0534497611224651,1.16056776046753,2.0,0.0,0.477604061365128,0.359992742538452,0.0,0.0,1.32042121887207,0.0,0.0,0.164633721113205,0.0,0.0351364202797413,4.0,0.0,0.0,0.0,4.0,0.0,31.2477188110352,0.0,0.228288814425468,3.56354641914368,0.0,0.0,0.0,1.0,24.0,2.79479384422302,0.0,71.9500198364258,47.9336624145508,0.32113242149353,14.2712697982788,6.72340822219849,-0.0439999997615814,0.0,5.45330635759456e-07,0.0,-0.213940903544426,0.0,44.0200004577637,2.0,0.0,37.2999992370605,-0.107889778912067,0.0,0.45560947060585,17.8328,0.0,0.0,6.54893827438354,0.768752038478851,0.338204890489578,0.0,0.25,4.66418409347534,89.8929061889648,3.66418385505676,0.0,2.0,34.0353317260742,2.38110160827637,2.66418385505676,1.57000005245209,9.0,0.0,4.0,-22.6746025085449,1.35355341434479,0.0,63.8594093322754,0.70710676908493,35.127815246582,0.0,0.0,1.77446901798248,4.0,37.3,-11.4347362518311,0.0,0.353553384542465,177.228469848633,1.53030313754243e-07,0.549255073070526,0.0,12.6999979019165,0.0,0.0,16.0060234069824,9.55117225646973,0.0,0.0,0.0,0.215726673603058,5.0,0.0,18.0569000244141,5.33082818984985,116.462089538574
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,160.336639404297,519.049499511719,0.0,0.402602821588516,11.9985237121582,173.292617797852,51.5470008850098,8.26857089996338,15.5414514541626,0.0,5.2702,6.0,15.2364206314087,0.0,9.48432064056396,0.0,16.9049129486084,3.06080007553101,0.142608597874641,32.8048477172852,0.0,28.0790271759033,8.47373390197754,0.0,0.333865284919739,0.0,7.89361143112183,7.38313722610474,1.0,0.360843181610107,0.254131346940994,319.906921386719,0.0172174517065287,-0.00357348960824311,0.0,0.212239563465118,-0.103815689682961,9.02845096588135,-345.756896972656,-0.12751305103302,0.0,16.5834712982178,-43.2784309387207,13.4745693206787,0.0,27.8911323547363,0.983563303947449,0.0828616917133331,8.04552745819092,0.0,2.75688409805298,8.9014196395874,0.408862233161926,0.324377715587616,0.0,1.32052195072174,0.0,2.70829272270203,9.41585636138916,0.0,7.61427307128906,2.86127543449402,0.0,5.89081382751465,2.0,0.855424344539642,0.0,7.12050151824951,4.16053533554077,0.260111182928085,7.00855731964111,0.0,0.0,2.56172347068787,0.0,198.0,3.56705069541931,0.0,77.0006408691406,83.22265625,0.666134715080261,1.67533659934998,3.97092771530151,4.1560001373291,0.279751896858215,1.69628620147705,0.230051502585411,-0.719961583614349,0.970098853111267,535.059997558594,43.0,0.845332324504852,0.0,-0.0901176705956459,2.74808025360107,0.0164366848766804,78.054,2.54049110412598,0.0,64.2765197753906,1.74522018432617,0.131717368960381,0.0,0.0,32.7104225158691,3243.2490234375,74.0370788574219,2.68646693229675,0.0,153.633224487305,1.88988161087036,139.927490234375,2.11999988555908,26.0,0.291666656732559,2.86127547666009,-166.04753112793,9.15251350402832,0.0,5806.5712890625,9.63646221160889,5480.29931640625,2.41360354423523,7.7707200050354,113.313598632812,0.855424370683894,0.0,-20.7841873168945,2.0,8.21460342407227,472.349945068359,0.24203072488308,0.509056866168976,6.56834268569946,3404.0166015625,6.0,4.79024696350098,34.9739570617676,39.5343437194824,0.0,3.16466569900513,0.0,0.249012768268585,2.0,0.0,78.0286026000977,11.2656564712524,-159.570266723633
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,222.774230957031,243.444610595703,0.0,0.553395986557007,11.8500003814697,157.331939697266,27.7503776550293,16.583532333374,9.42484188079834,0.0,2.422,0.0,13.2739839553833,0.0,0.53222930431366,0.0,0.707068979740143,0.75110000371933,0.427527099847794,20.7751007080078,0.0,0.745857000350952,6.06277465820312,1.0,0.646274089813232,0.0,19.8803901672363,2.38110160827637,0.0,0.456424236297607,0.0153520172461867,121.931266784668,0.0481092743575573,-0.00508630461990833,0.0,0.175745636224747,-0.00231681833975017,1.44017744064331,-86.1126708984375,-0.000261715904343873,0.0,2.34362530708313,-11.1668472290039,6.11880207061768,1.0,3.03280854225159,0.942326426506042,-1.1134013220726e-05,3.61004233360291,1.0,0.238835453987122,2.56837558746338,0.123663991689682,0.0,0.0,1.22077620029449,0.0,0.0481125228106976,1.82336151599884,0.0,1.25046277046204,3.1640625,0.0,0.805288374423981,0.0,1.451247215271,0.0,8.49940586090088,0.35018989443779,0.125789299607277,7.41391324996948,7.0,0.0,0.171731531620026,0.0,99.0,4.40505361557007,2.0,76.79150390625,54.2331848144531,0.353725910186768,3.56127381324768,5.71643447875977,1.46599996089935,0.0,0.00659376941621304,0.0,-0.249815195798874,0.151374712586403,331.010009765625,15.0,0.0518340393900871,26.0200004577637,-0.0323953256011009,0.27130451798439,0.057673554867506,48.3604,0.0715930610895157,0.0,11.3599882125854,3.0022656917572,0.195620313286781,0.0,0.0,12.1661853790283,764.823364257812,16.3323707580566,0.538451671600342,1.0,42.0303764343262,8.73702907562256,15.498556137085,2.45000004768372,20.0,0.0,3.1640625,-29.6835098266602,4.61657905578613,0.0,1018.00805664062,3.93315386772156,893.240905761719,0.164266422390938,10.127366065979,9.49855613708496,1.45124716553288,26.02,-3.84927344322205,0.0,3.25998306274414,324.825103759766,0.000889377784915268,0.543716192245483,2.51337766647339,466.155212402344,0.0,1.37143313884735,14.0030794143677,24.7011375427246,0.0,0.810480415821075,0.0,0.404950201511383,11.0,0.0,52.7025985717773,9.17886257171631,100.842964172363
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,188.595993041992,263.739105224609,0.0,0.462290436029434,11.8500003814697,158.191314697266,48.4031066894531,21.5656967163086,6.77386045455933,0.0,1.0978,0.0,6.0477089881897,0.0,0.172132596373558,0.0,0.135756701231003,0.277200013399124,0.429665774106979,11.2116260528564,0.0,0.137870818376541,4.62259387969971,2.0,0.599802255630493,0.0,129.727279663086,0.333333343267441,0.0,0.503104567527771,0.110546119511127,125.834281921387,0.0685865804553032,-0.0325078591704369,0.0,0.259644895792007,-0.00534715643152595,0.81649661064148,-105.547790527344,-0.00383768999017775,2.0,0.760079681873322,-26.8374080657959,4.20382833480835,2.0,1.13807117938995,0.587421178817749,-0.0499259009957314,2.2685809135437,2.0,0.149071201682091,1.51639783382416,0.194513782858849,0.0,0.0,1.13157856464386,0.0,0.0,0.849709272384644,0.0,0.452632397413254,2.51999998092651,0.0,0.286066293716431,0.0,1.79999995231628,0.0,15.0140552520752,0.0496903993189335,0.120624952018261,5.16391658782959,4.0,0.0,0.0,0.0,58.0,3.36859655380249,0.0,59.3002891540527,49.7401390075684,0.400197744369507,10.0402965545654,6.78090810775757,0.653999984264374,0.0,4.80290260895799e-08,0.0,-0.335679471492767,0.0833333358168602,140.020004272461,7.0,0.0277777779847383,40.4599990844727,-0.0853524953126907,0.16666667163372,0.412578821182251,29.7716,0.0248451996594667,0.0,9.54893779754639,1.7953200340271,0.239250227808952,0.0,0.0,8.66418361663818,328.346710205078,11.3283681869507,0.577350258827209,0.0,39.5661087036133,3.30192732810974,8.32836818695068,1.89999997615814,14.0,0.0,2.52,-33.1874237060547,3.3650438785553,0.0,387.7119140625,2.30453038215637,254.883850097656,0.0,5.65685415267944,2.66418385505676,1.8,40.46,-8.4384937286377,0.0,1.4267463684082,184.703002929688,9.30089072426199e-09,0.474774360656738,1.30473780632019,62.6283111572266,0.0,0.333333343267441,15.9959173202515,16.164758682251,0.0,0.0,0.0,0.347666352987289,8.0,0.0,34.1668014526367,6.559241771698,62.7617073059082
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,326.842864990234,721.427795410156,0.0,0.512493073940277,11.9943332672119,447.795959472656,50.3333892822266,24.2869167327881,10.2324371337891,1.0,2.0892,0.0,36.5555305480957,0.0,1.39484524726868,0.0,1.99653136730194,0.777999997138977,0.199459344148636,78.0980911254883,2.0,2.58968877792358,5.55814838409424,4.0,0.620707929134369,0.0,92.8671264648438,6.12046384811401,2.0,0.850410223007202,0.355355232954025,199.721786499023,0.0461233332753181,-0.201447501778603,2.0,0.181211099028587,0.00305889965966344,3.78775095939636,-273.6318359375,0.148666232824326,0.0,6.66115188598633,-26.0464725494385,10.7439393997192,4.0,10.4796323776245,0.823635876178741,-0.178984403610229,6.54972457885742,4.0,0.58117014169693,5.03989744186401,0.439054131507874,0.0,0.0,1.49250900745392,0.0,0.139145389199257,3.89605355262756,0.0,2.86801719665527,5.32525968551636,0.0,2.11573004722595,2.0,2.20320010185242,0.0,6.47562837600708,1.2546558380127,0.249410271644592,12.9695301055908,8.0,0.0,0.810561120510101,0.0,324.0,9.40612697601318,4.0,172.103897094727,235.793518066406,0.379292070865631,1.19675743579865,12.7886323928833,0.363999992609024,0.0,1.41189420223236,0.0,-0.519654750823975,0.25738850235939,845.039978027344,38.0,0.0909108966588974,40.6199989318848,-0.0494649112224579,0.549626410007477,0.17636413872242,68.1914,0.164997741580009,0.0,22.268913269043,2.15150952339172,0.293936043977737,0.0,0.0,24.6889133453369,1789.49853515625,37.1005973815918,1.26256453990936,4.0,105.166435241699,11.9822311401367,42.4289665222168,2.77999997138977,32.0,0.0,5.32525951557093,-144.084854125977,8.93412971496582,0.0,2663.41528320312,8.33690071105957,2828.48803710938,0.505908012390137,18.7522296905518,36.6504020690918,2.2032,40.62,-13.7151517868042,0.0,7.33525800704956,433.697509765625,0.108862400054932,0.540961802005768,6.37495088577271,2224.81469726562,0.0,4.51003742218018,15.995924949646,39.9655151367188,2.0,3.4800341129303,2.0,0.1658895611763,18.0,0.0,81.3386001586914,17.6744842529297,127.121070861816
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,726.314331054688,6107.33154296875,31.0,0.359636962413788,11.9961042404175,4130.32275390625,131.036605834961,36.990161895752,11.1920433044434,0.0,-3.49139999999999,0.0,197.165237426758,2.0,2.86808753013611,4.0,3.33178734779358,-4.60459995269775,0.0690142884850502,584.284729003906,6.0,3.65672850608826,3.94511389732361,0.0,0.676289260387421,50.0,345.121643066406,18.2536315917969,14.0,3.8458456993103,1.58742237091064,347.655609130859,0.0344424545764923,-0.684777438640594,6.0,0.0462505519390106,0.217532187700272,6.76315259933472,-1977.0087890625,0.176066890358925,7.0,8.44970035552979,-94.0464477539062,29.6468296051025,11.0,12.2703666687012,0.678648710250854,-1.26083564758301,17.3447036743164,15.0,1.8962630033493,13.6074419021606,0.448660761117935,0.0,0.0,1.25601196289062,3.92770051956177,0.191798701882362,8.61160182952881,0.60151731967926,5.67879629135132,27.5625,7.78535652160645,3.60171437263489,6.0,24.1229667663574,8.43891620635986,0.0,2.13798570632935,0.283436745405197,29.7217121124268,0.0,0.0,1.36850333213806,31.0,1620.0,21.2261848449707,0.0,780.039794921875,4435.8427734375,0.323710739612579,0.138179153203964,39.7263221740723,1.73099994659424,0.0,3.14962458610535,0.0,-1.84084177017212,0.0,9214.16015625,67.0,0.0,288.510009765625,-0.0875689759850502,0.0,0.321351289749146,170.6585,0.0,0.0,61.9770240783691,5.34590339660645,0.28562319278717,0.0,0.63265306122449,54.8117485046387,3028.30224609375,76.2852096557617,4.36735963821411,16.0,373.371673583984,14.2584552764893,78.1247863769531,3.44000005722046,109.0,0.0,27.5625,-2123.248046875,21.4922695159912,0.0,3817.12817382812,13.6391639709473,4121.736328125,0.733301997184753,35.7020988464355,91.8885192871094,24.1229672532858,301.45,-101.003059387207,20.0,10.2030916213989,728.848327636719,0.105970494449139,0.447714298963547,7.80283355712891,4517.76220703125,0.0,4.33341693878174,16.0093593597412,112.31078338623,0.0,2.8762583732605,0.0,0.179865255951881,3.0,0.0,161.808502197266,73.4192123413086,378.658752441406
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,301.919464111328,554.332336425781,3.0,0.5760817527771,11.8500003814697,382.046173095703,52.6545829772949,20.7550640106201,8.62838172912598,0.0,0.702799999999999,0.0,18.8442001342773,0.0,0.303659737110138,1.0,0.273624956607819,-1.18350005149841,0.274479508399963,34.0716438293457,4.0,0.229683205485344,4.54146003723145,1.0,0.689200639724731,7.0,118.005966186523,1.31037068367004,0.0,0.872108280658722,0.332107037305832,136.152496337891,0.0473782047629356,-0.150284215807915,1.0,0.198022246360779,-0.0339791215956211,1.30889523029327,-172.286148071289,0.119460359215736,1.0,1.46999847888947,-31.8995208740234,7.05928993225098,5.0,1.86094164848328,0.730624258518219,-0.20066311955452,3.63535928726196,5.0,0.234364375472069,2.33583331108093,0.215038493275642,0.0,0.0,1.42051160335541,0.0,0.0170103460550308,1.26175963878632,0.0,0.699512898921967,5.671875,0.617213428020477,0.40282267332077,2.0,4.15224933624268,1.10520946979523,9.16918277740479,0.14593917131424,0.250635534524918,10.7989511489868,4.0,0.0,0.0674886777997017,3.0,159.0,8.68882369995117,1.0,132.262451171875,167.363723754883,0.310799390077591,0.261556357145309,9.09221076965332,0.0509999990463257,0.0,0.278222173452377,0.0,-0.393282771110535,0.102062076330185,328.049987792969,14.0,0.0248451996594667,74.5800018310547,-0.0728179961442947,0.0589255653321743,0.269375771284103,47.441,0.0124225998297334,0.965489387512207,15.6289024353027,1.83190500736237,0.353449165821075,0.0,0.230769230769231,14.6889133453369,609.700012207031,18.7682266235352,0.810617208480835,5.0,59.644588470459,3.30192732810974,16.6020431518555,1.78999996185303,22.0,0.0,5.671875,-75.4737319946289,5.34657096862793,1.0,730.507019042969,3.65392661094666,630.098449707031,0.117851130664349,4.49915361404419,13.159294128418,4.1522491349481,74.58,-13.9742851257324,0.0,2.53512978553772,320.065979003906,0.025763813406229,0.629391312599182,2.00994086265564,460.453002929688,0.0,0.888610601425171,15.995922088623,24.9851379394531,1.0,0.545009255409241,0.0,0.169637307524681,12.0,1.0,47.5084991455078,12.7768630981445,165.766967773438
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,247.487213134766,420.012023925781,5.0,0.417398750782013,11.9963550567627,288.312591552734,42.6466407775879,14.5618648529053,9.13381862640381,0.0,-1.51,0.0,15.2480669021606,0.0,0.251847326755524,1.0,0.199702873826027,-0.479900002479553,0.283540487289429,31.220552444458,1.0,0.206968367099762,4.083909034729,0.0,0.686438858509064,10.0,97.5079498291016,1.0,3.0,0.799673557281494,0.267620921134949,113.050651550293,0.0403892807662487,-0.100243918597698,1.0,0.236818790435791,-0.0597582273185253,1.20710682868958,-131.699432373047,0.0223692487925291,1.0,0.617851138114929,-28.0847759246826,6.85622787475586,2.0,0.603553414344788,0.729548633098602,-0.0409503616392612,4.39714527130127,3.0,0.170555755496025,3.32417607307434,0.549146831035614,0.0,0.0,1.49159896373749,0.0,0.0215165745466948,2.02714014053345,0.0,1.18738877773285,5.76000022888184,1.31037068367004,0.670563280582428,1.0,5.53086423873901,0.365148365497589,9.56876945495605,0.376270294189453,0.295259267091751,7.65092992782593,0.0,0.0,0.106932736933231,5.0,98.0,4.87155628204346,0.0,89.2285079956055,103.947601318359,0.313561111688614,0.536229491233826,5.25010347366333,-1.49500000476837,0.0,0.917419254779816,0.0,-0.365286022424698,0.0,394.040008544922,9.0,0.0,88.620002746582,-0.0778968781232834,0.0,0.270451337099075,42.1196,0.0,0.0,18.036678314209,1.86195409297943,0.227545529603958,0.0,0.555555555555556,13.169939994812,495.255218505859,15.1105937957764,0.569035589694977,3.0,40.7590408325195,1.65096366405487,12.6070861816406,1.67999994754791,23.0,0.0,5.76,-47.4826354980469,3.71708273887634,0.0,499.298583984375,2.40109062194824,425.739562988281,0.235702261328697,2.40685200691223,10.4474334716797,5.53086419753086,93.07,-10.1256246566772,2.0,1.0496461391449,263.029907226562,0.119909510016441,0.525053441524506,0.607710719108582,297.954071044922,0.0,0.394337564706802,31.9720706939697,24.8323097229004,0.0,0.16666667163372,0.0,0.243363112211227,3.0,0.0,40.1720008850098,16.7896919250488,134.436553955078
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,251.354248046875,119.384101867676,1.0,0.586661517620087,11.8999996185303,92.2555236816406,16.3801460266113,8.66556835174561,6.7030177116394,0.0,0.7015,,4.95803689956665,0.0,0.182246178388596,0.0,0.207735031843185,-0.666599988937378,0.443878471851349,10.5879888534546,0.0,0.040824830532074,3.12324786186218,0.0,0.77276223897934,2.0,0.0,0.0,4.0,0.283629924058914,0.0585289783775806,73.9130020141602,0.0266413781791925,-0.0315862894058228,1.0,0.122495785355568,0.032451119273901,0.492799282073975,-27.1285762786865,-0.0246056914329529,0.0,0.594861328601837,-7.71457862854004,4.13110256195068,3.0,0.20412415266037,1.0,-0.00552362622693181,2.51502966880798,3.0,0.100000001490116,1.74241960048676,0.417359620332718,0.0,0.0,1.41797304153442,0.0,0.0,1.19792556762695,0.0,0.782087981700897,2.34375,0.0,0.157735019922256,0.0,1.1851851940155,0.0,1.86948192119598,0.040824830532074,0.097747191786766,4.12564468383789,0.0,0.0,0.0,1.0,44.0,2.12770295143127,0.0,81.7573013305664,30.0076999664307,0.22723776102066,3.08110809326172,2.81862545013428,0.46000000834465,0.144337564706802,0.459589034318924,0.111803397536278,-0.0834039598703384,0.102062076330185,183.029998779297,4.0,0.0500000007450581,32.6699981689453,-0.023717662319541,0.102062076330185,0.0,24.3822,0.020412415266037,0.0,8.49444484710693,1.53835296630859,0.136794611811638,1.0,0.142857142857143,8.24582481384277,255.353698730469,9.21820735931396,0.20412415266037,1.0,24.0414791107178,4.24264049530029,4.99655437469482,1.57000005245209,15.0,0.0,2.34375,-8.82403755187988,2.55873084068298,0.0,290.967102050781,2.05209517478943,100.647361755371,0.0,0.0,2.66418385505676,1.18518518518519,32.67,-2.50929975509644,2.0,1.41861128807068,325.267242431641,0.111398108303547,0.413951903581619,0.492799282073975,39.5500373840332,0.0,0.20412415266037,15.9949169158936,15.3763437271118,1.0,0.0,1.0,0.37287575006485,3.0,1.0,23.9046993255615,10.3636560440063,177.44123840332
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,573.164001464844,2444.84106445312,9.0,0.437380790710449,11.996636390686,1841.47546386719,73.9111328125,27.4396190643311,13.7884788513184,0.0,1.6927,0.0,89.4537582397461,5.0,5.51024580001831,6.0,9.03449058532715,-0.0489999987185001,0.120464108884335,250.779037475586,3.0,13.1152296066284,4.13779020309448,0.0,0.753208637237549,7.0,186.637252807617,10.6722364425659,4.0,2.41992712020874,1.25618600845337,187.79914855957,0.0360590629279613,-0.612041234970093,3.0,0.0816337987780571,0.0353431180119514,8.65657520294189,-603.36572265625,-0.0454044379293919,1.0,16.0904636383057,-46.4715118408203,20.0830783843994,9.0,27.0218086242676,0.754735469818115,-0.0120392255485058,11.5360136032104,9.0,2.44982624053955,10.5061006546021,0.467175424098969,0.186004236340523,0.0,1.45202219486237,3.90105700492859,1.07611048221588,7.8575611114502,1.97504723072052,6.18275213241577,9.14149856567383,5.76591777801514,4.69071102142334,4.0,4.08163261413574,11.6616764068604,1.68446445465088,3.27431917190552,0.263158529996872,17.0085391998291,0.0,3.79684972763062,2.10727214813232,9.0,658.0,8.42080020904541,1.0,436.156707763672,1401.294921875,0.246791377663612,0.16687273979187,20.8805389404297,1.69200003147125,0.0481125228106976,3.15405035018921,0.0481125228106976,-0.792897403240204,0.741481244564056,3844.09008789062,68.0,0.41952982544899,120.889999389648,-0.0610693320631981,2.04843640327454,0.245264500379562,113.7868,1.01448142528534,0.0,39.9702224731445,5.43368864059448,0.121319368481636,0.0,0.25,40.6492881774902,3155.8564453125,63.6331558227539,3.92104625701904,9.0,142.908233642578,2.43184924125671,79.2898941040039,3.10999989509583,67.0,0.216506347060204,9.14149821640904,-459.139099121094,15.7290410995483,0.0,5007.6279296875,12.2074098587036,6044.24951171875,1.61692142486572,13.6559495925903,83.7248229980469,3.8939967550027,120.89,-35.363109588623,7.0,11.0298662185669,574.325927734375,0.185439229011536,0.547465980052948,9.45617294311523,5482.34814453125,0.0,7.36809682846069,16.0033874511719,72.1289596557617,2.0,5.57753610610962,0.0,0.319468259811401,3.0,0.0,113.26969909668,49.6230392456055,385.364868164062
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,163.206420898438,409.766815185547,0.0,0.489524573087692,11.9886379241943,206.126419067383,69.1715927124023,27.7371482849121,6.42212104797363,0.0,0.0268999999999999,0.0,5.76571273803711,0.0,0.194138810038567,0.0,0.152373015880585,0.0270000007003546,0.271101921796799,10.6619052886963,2.0,0.134948149323463,3.8194625377655,3.0,0.503033459186554,0.0,231.005844116211,1.65096366405487,0.0,0.635321140289307,0.370135307312012,161.238037109375,0.0854912027716637,-0.230811432003975,0.0,0.2115718126297,0.0815199613571167,1.47827804088593,-203.640396118164,-0.0327853038907051,2.0,1.55802857875824,-41.434440612793,4.24416923522949,4.0,2.07593297958374,0.287995725870132,-0.0322672575712204,2.10389018058777,4.0,0.149275839328766,1.34154677391052,0.295248508453369,0.0,0.0,1.28394150733948,0.0,0.0109108947217464,0.712881088256836,0.0,0.349135011434555,2.72222232818604,0.0,0.183533772826195,0.0,1.70414197444916,0.0,8.86333465576172,0.043185755610466,0.267417252063751,4.89619302749634,1.0,0.0,0.00243975012563169,0.0,67.0,2.92502760887146,0.0,52.9514198303223,66.876579284668,0.496966511011124,3.97222781181335,8.99916458129883,-0.628000020980835,0.0,6.00235772196811e-09,0.0,-0.627658724784851,0.0680413842201233,72.0500030517578,10.0,0.0144337564706802,66.2399978637695,-0.127708896994591,0.20412415266037,0.712004244327545,25.3196,0.0183653924614191,0.5,12.7709579467773,1.97116529941559,0.198056429624557,0.0,0.0,10.9107103347778,291.702667236328,15.8484191894531,0.760079681873322,2.0,52.3127899169922,0.0,14.4571304321289,1.35000002384186,12.0,0.0,2.72222222222222,-66.0699996948242,3.87279200553894,0.0,363.823822021484,2.86036610603333,272.9501953125,0.16666667163372,1.88988161087036,6.24181222915649,1.70414201183432,66.24,-13.4431753158569,0.0,1.81676292419434,93.4386215209961,1.22592347384654e-09,0.499168395996094,1.33160018920898,92.3866653442383,1.0,0.504473328590393,18.998405456543,13.4013786315918,1.0,0.0680413842201233,0.0,0.402591437101364,8.0,0.0,26.5935001373291,7.12262105941772,1.96838784217834
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,137.221893310547,113.095359802246,0.0,0.402529239654541,11.9986572265625,60.9853248596191,30.0455150604248,9.91276168823242,7.7129545211792,0.0,0.9134,0.0,2.69427919387817,0.0,0.0,1.0,0.0,0.555599987506866,0.671462893486023,6.22008800506592,1.0,0.0,5.37799692153931,0.0,0.539238095283508,4.0,35.4312744140625,0.0,0.0,0.239652812480927,0.0396737493574619,117.251762390137,0.0389539785683155,-0.0134777948260307,0.0,0.421717315912247,-0.00635908078402281,0.0,-52.1100311279297,0.0,0.0,0.0,-20.132755279541,3.34164071083069,2.0,0.0,0.860766410827637,0.0,1.42082035541534,2.0,0.335410207509995,1.25623059272766,0.222222149372101,0.0,0.0,1.16618800163269,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,1.0,,1.0,23.7907848358154,0.0,0.109367303550243,3.14472031593323,0.0,0.0,0.0,0.0,9.0,1.65976929664612,0.0,34.9193534851074,15.5191583633423,0.460761904716492,10.5420532226562,2.52253651618958,0.742999970912933,0.0,0.175318822264671,0.0,-0.204775750637054,0.0,52.0200004577637,0.0,0.0,62.6500015258789,-0.0791152790188789,0.0,0.139233574271202,22.3867,0.0,0.0,10.4877414703369,1.30963218212128,0.145846650004387,0.0,0.0,4.83597040176392,134.804580688477,6.94943475723267,0.577350258827209,1.0,29.8374843597412,0.0,0.0,1.46000003814697,9.0,0.0,1.33333333333333,-13.260630607605,1.73205077648163,0.0,103.386726379395,0.0,0.0,0.0,0.0,0.0,0.0,62.65,-5.12325572967529,0.0,0.0,219.042373657227,0.0557502135634422,0.541436612606049,0.0,0.0,0.0,0.0,31.972677230835,10.853964805603,0.0,0.0,0.0,0.416454255580902,2.0,0.0,20.3145999908447,7.74603509902954,19.9701232910156
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,257.448516845703,824.867370605469,9.0,0.436276823282242,11.9985628128052,406.737823486328,72.1124038696289,23.3209667205811,6.59544563293457,0.0,2.8607,3.0,36.3436050415039,3.0,0.290619105100632,0.0,0.3820461332798,2.20379996299744,0.178247466683388,70.2385940551758,0.0,0.454724550247192,3.52768158912659,0.0,0.493094801902771,14.0,73.8721389770508,0.0,6.0,0.779030799865723,0.72691822052002,264.658996582031,0.0446669831871986,-0.600496709346771,1.0,0.287396132946014,0.420245885848999,1.43566012382507,-418.129547119141,-0.0550851002335548,0.0,2.03033018112183,-48.7914352416992,9.94847011566162,4.0,2.18566012382507,0.858511626720428,-0.495197027921677,5.86736965179443,4.0,0.182665541768074,3.56560683250427,0.312369823455811,0.0186432246118784,0.0,1.20606410503387,1.5,0.0,1.8172310590744,0.0,1.13718342781067,8.31999969482422,0.0,0.808054089546204,0.0,7.03999996185303,0.0,0.639611959457397,0.352955520153046,0.4540795981884,11.3999662399292,0.0,0.0,0.190254852175713,9.0,153.0,5.81658411026001,0.0,134.415802001953,212.360870361328,0.506905198097229,6.44897031784058,12.1760520935059,1.60500001907349,0.0,0.810240924358368,0.0,-0.800849497318268,0.0,443.079986572266,15.0,0.0,54.5699996948242,-0.0934509336948395,0.0,0.14148835837841,57.6225,0.0,0.0,45.8865509033203,4.7731409072876,0.132671147584915,0.0,0.692307692307692,29.5924949645996,463.309326171875,31.2348213195801,0.926776707172394,4.0,138.180450439453,4.17312145233154,31.5213031768799,1.24000000953674,26.0,0.176776692271233,8.32,-218.308578491211,5.12132024765015,0.0,486.859802246094,3.40165042877197,494.750061035156,0.0,0.0,37.8250007629395,7.04,54.57,-25.4743747711182,0.0,2.18566012382507,448.235382080078,0.071073979139328,0.457417458295822,1.81066012382507,508.587005615234,3.0,0.717830061912537,34.9710578918457,31.9395160675049,0.0,0.375,0.0,0.418697834014893,5.0,0.0,56.1287002563477,28.5644836425781,-7.21050310134888
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,239.803009033203,147.242126464844,1.0,0.43296229839325,11.8500003814697,105.828109741211,16.1855335235596,10.5765295028687,8.12963104248047,0.0,2.249,,9.150559425354,,0.253933906555176,1.0,0.253933906555176,1.51470005512238,0.139904662966728,18.3299789428711,0.0,0.169289261102676,5.44758939743042,1.0,0.718735337257385,2.0,0.0,0.0,1.0,0.317187011241913,0.00121357454918325,93.8427734375,0.0316998735070229,-0.000279268540907651,,0.140554934740067,-0.000278649618849158,0.492799282073975,-41.4140090942383,-4.63812102680095e-05,,0.594861328601837,-5.60900402069092,5.09385824203491,0.0,0.492799282073975,1.0,-2.44767352342024e-06,2.97134375572205,0.0,0.117851130664349,1.83915197849274,0.33853006362915,0.0,0.0,1.34020411968231,0.0,0.0,1.25107300281525,0.0,0.713712811470032,3.11111116409302,2.00414514541626,0.407100260257721,0.0,1.79999995231628,0.5,1.94471740722656,0.123928338289261,0.0900528952479362,6.27103662490845,5.0,0.0,0.0453609228134155,1.0,60.0,4.30050945281982,1.0,80.0092620849609,35.3091011047363,0.281264692544937,2.67716145515442,3.5288143157959,2.93799996376038,0.0,0.4426249563694,0.0,-0.124125681817532,0.102062076330185,268.0,7.0,0.0320750139653683,0.0,-0.016811253502965,0.0721687823534012,0.0,35.82,0.0226804614067078,0.0,8.0,1.52790260314941,0.264329940080643,0.0,0.125,8.0,395.764465332031,9.0,0.20412415266037,0.0,31.310245513916,7.73231601715088,7.0,2.33999991416931,18.0,0.0,3.11111111111111,-13.8176097869873,2.91228413581848,,444.308013916016,2.30209517478943,321.839263916016,0.0,3.96540641784668,3.0,1.8,0.0,-1.87142050266266,1.0,1.59538793563843,333.645782470703,0.0705824196338654,0.568711757659912,1.10517168045044,118.681030273438,0.0,0.348461717367172,12.1500825881958,20.7479305267334,0.0,0.144337564706802,,0.243644326925278,6.0,,40.0862007141113,10.9320697784424,145.960220336914
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,310.916412353516,505.985931396484,0.0,0.532172322273254,11.8500003814697,361.05810546875,37.8303604125977,19.8377323150635,10.4352607727051,0.0,2.4371,0.0,23.0473957061768,0.0,1.39522325992584,1.0,1.92890560626984,0.0472999997437,0.252102106809616,43.2916488647461,1.0,2.49486064910889,5.82257175445557,2.0,0.713573396205902,0.0,48.0663681030273,7.24288654327393,1.0,0.82865184545517,0.128570348024368,124.801078796387,0.0455288849771023,-0.0837952494621277,0.0,0.161911249160767,0.0525456219911575,2.82085967063904,-144.927825927734,-0.041881013661623,0.0,4.25422382354736,-17.9926261901855,8.74855899810791,1.0,6.35921239852905,0.889684557914734,0.0148289557546377,5.45923089981079,1.0,0.632979512214661,4.51051473617554,0.290537506341934,0.0,0.0,1.34153413772583,0.0,0.1385707706213,3.4849259853363,0.0,2.60773539543152,3.78559994697571,1.04397451877594,1.95710909366608,1.0,1.6457142829895,2.14426136016846,8.43482303619385,1.14622843265533,0.110833071172237,10.3556756973267,4.0,0.0,0.696501433849335,0.0,186.0,7.43453788757324,1.0,135.471725463867,157.3193359375,0.286426603794098,2.72217440605164,8.64364719390869,1.28199994564056,0.078567422926426,0.564368724822998,0.0416666679084301,-0.332618772983551,0.361111104488373,814.030029296875,24.0,0.160207107663155,,-0.0412942469120026,0.667927622795105,0.110315442085266,60.7471,0.256880134344101,0.5,16.079963684082,2.35676884651184,0.288439363241196,0.0,0.0,17.8309268951416,1308.25805664062,26.7170867919922,1.07690334320068,3.0,54.3780136108398,4.50879764556885,25.8280372619629,2.45000004768372,30.0,0.0,3.7856,-63.1475868225098,6.79400014877319,2.0,1919.77612304688,6.01870203018188,1743.04187011719,0.358304977416992,10.8201303482056,18.1909141540527,1.64571428571429,55.43,-7.83970212936401,1.0,5.01561307907104,387.651123046875,0.0544984973967075,0.518824279308319,4.33038425445557,1192.01025390625,0.0,3.0003650188446,14.0050926208496,34.4218940734863,2.0,2.17685413360596,0.0,0.227582350373268,7.0,0.0,61.2617988586426,17.7181053161621,186.115341186523
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,209.416793823242,353.636657714844,2.0,0.427986741065979,11.9964609146118,223.536834716797,55.8584899902344,24.0664234161377,6.71138143539429,0.0,0.0787,0.0,6.38540506362915,0.0,0.0816496610641479,0.0,0.0471249334514141,-1.04579997062683,0.350320219993591,13.4924240112305,2.0,0.0129099441692233,3.7968921661377,0.0,0.632108747959137,7.0,146.91423034668,0.0,1.0,0.674728989601135,0.252474099397659,121.881881713867,0.0726426765322685,-0.194807887077332,0.0,0.205584391951561,0.124365128576756,0.492799282073975,-130.099822998047,-0.0796011835336685,2.0,0.40824830532074,-31.792064666748,3.83320450782776,3.0,0.20412415266037,0.5565505027771,0.0245409421622753,1.77659249305725,3.0,0.0577350258827209,0.861858248710632,0.269258409738541,0.0,0.0,1.26968884468079,0.0,0.0,0.415282636880875,0.0,0.136997327208519,4.16666650772095,1.0,0.0288675129413605,1.0,3.83999991416931,0.5,13.0096454620361,0.0,0.162171170115471,5.59480619430542,0.0,0.0,0.0,2.0,45.0,4.14099550247192,0.0,69.379508972168,74.0574569702148,0.367891252040863,3.85665965080261,7.97317409515381,-0.151999995112419,0.0,0.322912067174911,0.0,-0.392696499824524,0.0,127.029998779297,5.0,0.0,52.8199996948242,-0.095961943268776,0.0,0.443449467420578,27.3466,0.0,0.0,8.90892601013184,1.13089883327484,0.305112451314926,0.0,0.333333333333333,6.99655437469482,195.483169555664,7.60520935058594,0.288675129413605,3.0,40.3793067932129,0.333333343267441,6.16246128082275,1.57000005245209,14.0,0.0,4.16666666666667,-43.1019020080566,2.30209517478943,0.0,185.570205688477,1.47839784622192,136.511138916016,0.0,1.41421353816986,4.10656118392944,3.84,52.82,-10.5326690673828,0.0,0.696923434734344,184.384460449219,0.0577163957059383,0.572443664073944,0.20412415266037,68.0893936157227,0.0,0.0,15.9982585906982,14.4115514755249,0.0,0.0,0.0,0.202133685350418,5.0,1.0,25.4099998474121,8.97244930267334,87.5349197387695
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,,3.0,,11.9989995956421,,,,9.82960891723633,0.0,2.1201,0.0,,0.0,0.661933183670044,0.0,0.826438367366791,-0.625999987125397,,,0.0,0.70060408115387,3.40932416915894,4.0,,2.0,,2.52506470680237,0.0,,0.369802713394165,,,-0.196324601769447,2.0,,-0.0423004776239395,2.38468384742737,,0.155019819736481,0.0,3.01090502738953,,8.15331840515137,5.0,3.33648824691772,,-0.122808493673801,4.75172996520996,5.0,0.35037836432457,3.43533277511597,,0.0,0.125,,0.666666686534882,0.0239986199885607,2.42537569999695,0.0,1.62788236141205,4.88842964172363,0.0,0.845230400562286,0.0,2.57142853736877,0.0,,0.508405804634094,0.277917504310608,,3.0,0.0,0.251451313495636,3.0,215.0,,0.0,,,,,,0.989000022411346,0.235702261328697,,0.113077633082867,,0.287457466125488,274.079986572266,18.0,0.111281804740429,138.139999389648,,0.499262422323227,,56.4481,0.119003258645535,0.5,24.89111328125,,,0.338061690330505,0.1875,22.1354160308838,991.879455566406,31.9098377227783,1.03745746612549,3.0,,1.31037068367004,26.0728435516357,1.35000002384186,21.0,0.0,4.88842975206612,,6.42463445663452,1.0,1340.83959960938,5.28236150741577,993.441223144531,0.25,5.69378614425659,22.8837566375732,2.57142857142857,138.14,,4.0,3.99895071983337,,,,2.63897085189819,866.182556152344,0.0,2.04432225227356,31.9720726013184,26.0267581939697,2.0,1.077632188797,0.0,,15.0,0.0,20.8824996948242,12.0112419128418,
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,223.895843505859,747.028991699219,2.0,0.528574407100677,11.8500003814697,380.183441162109,59.7260093688965,15.554573059082,11.9949417114258,0.0,1.2522,,21.5627307891846,,1.46950852870941,1.0,2.1247763633728,0.0842000022530556,0.204258933663368,45.3065986633301,2.0,1.86323297023773,4.33389711380005,1.0,0.508927285671234,2.0,140.969772338867,2.67269611358643,1.0,0.864177465438843,0.415953427553177,216.040939331055,0.0353563837707043,-0.294875830411911,,0.218649342656136,0.26962611079216,3.75820827484131,-366.845520019531,-0.326041221618652,,7.24003458023071,-44.1714363098145,9.29096126556396,5.0,8.61607551574707,0.679568111896515,0.146636709570885,5.26710891723633,5.0,0.551823198795319,3.77830338478088,0.293889671564102,0.0441941730678082,0.0,1.29716658592224,0.0,0.175469577312469,2.96345019340515,0.0,1.9982715845108,5.32544374465942,1.63976919651031,1.08343553543091,3.0,2.29072308540344,1.17348229885101,6.2940616607666,0.519090533256531,0.371319651603699,8.85387229919434,5.0,0.5,0.242734625935555,2.0,210.0,5.33562183380127,1.0,98.500015258789,167.256683349609,0.491072684526443,1.06581521034241,6.8430290222168,2.11100006103516,0.0,1.2079039812088,0.0,-0.833859622478485,0.150174587965012,628.049987792969,31.0,0.0445750132203102,82.25,-0.100404053926468,0.25716707110405,0.320431858301163,58.317,0.0474097840487957,0.5,20.0433826446533,2.31034660339355,0.20197357237339,0.0,0.111111111111111,19.6610164642334,1282.33203125,29.570405960083,1.29103946685791,5.0,95.0443572998047,6.94562911987305,35.3180313110352,2.23000001907349,29.0,0.0680413842201233,5.32544378698225,-161.38883972168,7.17953109741211,0.0,1854.34838867188,6.324462890625,2014.71813964844,0.635379731655121,7.5181999206543,35.7520942687988,2.29072315558802,82.25,-19.4326400756836,1.0,5.65824890136719,298.967010498047,0.136426642537117,0.474702447652817,3.53914260864258,1560.09875488281,0.0,2.31121063232422,15.9969263076782,33.7275161743164,1.0,1.17533838748932,,0.260941922664642,8.0,,64.2021026611328,16.7164840698242,7.85490608215332
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,166.653381347656,269.421142578125,0.0,0.472288131713867,11.9985370635986,146.221038818359,48.0579948425293,19.9717845916748,8.70703887939453,0.0,0.4709,0.0,6.23814868927002,0.0,0.20674255490303,0.0,0.235394597053528,-0.378699988126755,0.39274725317955,11.446946144104,2.0,0.176258653402328,4.76155948638916,2.0,0.542722940444946,0.0,97.838233947754,0.5,0.0,0.476183086633682,0.217491880059242,140.415588378906,0.0650400593876839,-0.164597168564796,0.0,0.250124216079712,0.126476287841797,0.741581618785858,-123.200103759766,-0.108617559075356,1.0,1.09341299533844,-28.0862102508545,4.83798217773438,4.0,1.02022004127502,0.681380271911621,0.037992499768734,2.44545483589172,4.0,0.191899105906487,1.61483955383301,0.27040421962738,0.0,0.0,1.19505047798157,0.0,0.0,0.843632221221924,0.0,0.508315861225128,2.51999998092651,0.0,0.229576617479324,0.0,1.79999995231628,0.0,14.2384996414185,0.081989161670208,0.22392526268959,5.20879793167114,2.0,0.0,0.0,0.0,54.0,3.34246802330017,0.0,51.1740798950195,44.8999443054199,0.457277029752731,9.89346885681152,6.13271522521973,-0.27700001001358,0.0,5.37415401069552e-09,0.0,-0.4012131690979,0.0833333358168602,88.0400009155273,7.0,0.0166666675359011,84.8099975585938,-0.0914654806256294,0.16666667163372,0.318619757890701,30.9488,0.0298142395913601,0.5,15.6221981048584,1.86633014678955,0.23127244412899,0.0,0.0,10.666618347168,397.783996582031,15.8048448562622,0.577350258827209,2.0,43.1172676086426,1.0,11.336124420166,1.46000003814697,12.0,0.0,2.52,-37.8309288024902,3.37694931030273,0.0,466.390472412109,2.19858479499817,316.25390625,0.0,2.14913988113403,7.77965068817139,1.8,84.81,-8.62440299987793,0.0,1.73736357688904,209.230728149414,1.0317454668396e-09,0.45235812664032,0.971404492855072,109.178558349609,0.0,0.451184451580048,31.972677230835,15.6091718673706,1.0,0.0,0.0,0.358303397893906,7.0,0.0,32.684398651123,9.29282760620117,26.2377891540527
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,235.106750488281,86.938949584961,1.0,0.437097281217575,11.9989995956421,70.3009414672852,15.8309230804443,8.26830101013184,5.63900327682495,0.0,0.2294,0.0,3.0114643573761,0.0,0.0816496610641479,2.0,0.0,0.0908000022172928,0.565301597118378,6.92848873138428,0.0,0.0,2.82572150230408,0.0,0.80862420797348,5.0,0.0,0.0,0.0,0.241792500019073,0.0653609186410904,55.6423263549805,0.0284379292279482,-0.041026946157217,1.0,0.138189539313316,0.0393256060779095,0.40824830532074,-16.6380081176758,-0.0309791192412376,0.0,0.0,-7.56262111663818,3.30267548561096,3.0,0.0,1.0,0.0,1.27700138092041,3.0,0.200000002980232,0.928863227367401,0.344807386398315,0.0,0.0,1.42714691162109,0.0,0.0,0.163299322128296,0.5,0.0,2.25,0.0,0.0,0.0,4.0,0.0,4.77840852737427,0.0,0.173324480652809,3.29497766494751,0.0,0.0,0.0,1.0,19.0,1.84654915332794,0.0,68.3570709228516,20.4399337768555,0.191375762224197,4.40518856048584,2.40400099754333,-0.275000005960464,0.0,0.291067391633987,0.0,-0.0572246313095093,0.0,80.0299987792969,2.0,0.0,32.6699981689453,-0.0260108187794685,0.0,0.0,19.482,0.0,0.0,6.49444532394409,1.15736103057861,0.170309945940971,1.0,0.25,5.24582433700562,89.8000946044922,4.88583660125732,0.40824830532074,1.0,16.1779556274414,0.0,2.66418385505676,1.35000002384186,11.0,0.0,2.25,-4.83748579025269,1.80209517478943,0.0,79.2500381469727,0.81649661064148,27.2843933105469,0.0,0.0,0.0,4.0,32.67,-2.1988251209259,0.0,0.0,290.749084472656,0.0883366838097572,0.645242214202881,0.0,0.0,0.0,0.0,16.0168151855469,10.5227575302124,0.0,0.0,1.0,0.351250052452087,3.0,1.0,20.050500869751,8.17724227905273,179.464416503906
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,291.752990722656,480.353546142578,1.0,0.55098295211792,11.8500003814697,260.197845458984,49.2961235046387,23.0489273071289,9.5301446914673,0.0,3.0749,0.0,19.529764175415,0.0,0.568750560283661,0.0,0.630112171173096,1.12870001792908,0.339121103286743,36.046573638916,0.0,0.66829913854599,4.04070329666138,4.0,0.541679859161377,0.0,87.7246246337891,1.89484846591949,0.0,0.483093351125717,0.0788629651069641,246.854797363281,0.0427935272455215,-0.0251874234527349,0.0,0.139150008559227,-0.0131976027041674,1.75930559635162,-220.155700683594,-0.00098565744701773,0.0,2.1989119052887,-26.2471942901611,7.57411670684814,1.0,2.88035488128662,0.837127089500427,0.000252282421570271,4.37039184570312,1.0,0.325885802507401,3.12890148162842,0.553673565387726,0.0,0.0,1.6406022310257,0.0,0.0277777779847383,2.08823871612549,0.0,1.31790840625763,4.67999982833862,0.0,0.904654324054718,0.0,2.75,0.0,7.47097969055176,0.422776013612747,0.123359344899654,11.0776691436768,8.0,0.0,0.20915088057518,1.0,200.0,8.96745872497559,2.0,157.140441894531,140.144592285156,0.458320140838623,4.15876054763794,12.4143323898315,1.432000041008,0.0,0.343273162841797,0.0,-0.408749580383301,0.16666667163372,443.019989013672,18.0,0.0555555559694767,26.0200004577637,-0.048731554299593,0.262891709804535,0.162872910499573,56.2484,0.0543142966926098,0.0,15.8620319366455,1.76693689823151,0.357130825519562,0.0,0.0666666666666667,15.7479705810547,903.734252929688,21.4959411621094,0.910683631896973,1.0,132.957916259766,9.90748405456543,19.4959411621094,2.55999994277954,24.0,0.0,4.68,-118.577583312988,6.03990364074707,0.0,1182.00427246094,4.7876935005188,1052.47521972656,0.0833333358168602,14.0599384307861,12.7479705810547,2.75,26.02,-14.1369438171387,0.0,3.51453518867493,450.883178710938,0.0309878531843424,0.53594571352005,3.00613451004028,691.388488769531,1.0,1.83991479873657,18.998405456543,29.4449291229248,0.0,1.04034233093262,0.0,0.159504398703575,13.0,0.0,63.148998260498,11.4750699996948,44.8982009887695
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,207.598510742188,420.123046875,4.0,0.534879565238953,11.9989995956421,252.364334106445,57.3593940734863,22.4070281982422,7.19338083267212,0.0,-0.5451,0.0,6.88489389419556,0.0,0.203561648726463,0.0,0.151606187224388,-0.114100001752377,0.324373096227646,14.6440324783325,0.0,0.0591247007250786,3.2210738658905,0.0,0.600691497325897,9.0,129.216064453125,0.0,2.0,0.730222582817078,0.255220711231232,138.000701904297,0.0648353025317192,-0.131692856550217,1.0,0.192047834396362,0.0570121109485626,1.08925569057465,-167.758697509766,-0.0194794684648514,2.0,1.20710682868958,-34.9523696899414,4.61131620407104,6.0,0.804737865924835,0.626110076904297,-0.117917880415916,2.21224331855774,6.0,0.120710678398609,1.25200533866882,0.3788723051548,0.0,0.5,1.41763722896576,0.0,0.0158113874495029,0.654852211475372,0.0,0.280117720365524,4.83950614929199,0.0,0.065618097782135,1.0,3.55555558204651,0.0,5.46876430511475,0.0,0.233517661690712,5.02576684951782,0.0,0.0,0.0,4.0,63.0,3.07684874534607,0.0,71.7458801269531,87.216911315918,0.399308502674103,1.73941791057587,7.74385118484497,-0.857999980449677,0.0,0.727065682411194,0.0,-0.485414028167725,0.0,153.059997558594,9.0,0.0,96.9800033569336,-0.101135559380054,0.0,0.373889923095703,29.9423,0.0,0.0,12.4033708572388,1.22185266017914,0.209161058068275,1.0,0.5,10.0761938095093,263.628570556641,11.8510341644287,0.5,4.0,47.6929321289062,1.0,11.7955665588379,1.12999999523163,16.0,0.0,4.83950617283951,-57.9772720336914,3.20102000236511,0.0,284.332672119141,2.12665247917175,241.509704589844,0.16666667163372,0.81649661064148,10.0438623428345,3.55555555555556,96.98,-12.0795106887817,0.0,1.37965285778046,216.383148193359,0.144667595624924,0.503885388374329,0.537457466125488,144.633926391602,0.0,0.0,16.0169315338135,15.6535511016846,0.0,0.0,1.0,0.243117645382881,6.0,1.0,29.1236000061035,9.27044868469238,69.5978012084961
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,774.636169433594,4309.71923828125,18.0,0.485509663820267,11.9984951019287,2594.96850585938,111.61888885498,38.61474609375,11.9044675827026,0.0416666679084301,9.41330000000001,4.0,538.269470214844,2.0,4.69099283218384,1.0,7.32278966903687,5.79890012741089,0.0929680615663528,1479.4921875,2.0,8.85549831390381,4.83483362197876,7.0,0.602120101451874,7.0,90.0439605712891,13.2822780609131,14.0,2.01705384254456,0.884966492652893,511.878143310547,0.0300150159746408,-0.446674942970276,2.0,0.0808625519275665,-0.144418656826019,8.22784519195557,-1714.75048828125,0.248974069952965,0.0,14.1445789337158,-73.0041427612305,32.6227416992188,6.0,19.6565494537354,0.930009365081787,-0.00975794065743685,20.2708759307861,6.0,1.99965810775757,15.5329427719116,0.34500715136528,0.117851130664349,0.0,1.41564953327179,0.81649661064148,0.496852725744247,11.5764141082764,0.0,9.00854682922363,19.921875,3.34981966018677,6.41003847122192,2.0,10.3105802536011,2.35258316993713,0.190628990530968,4.08982372283936,0.271376609802246,48.891300201416,13.0,1.0,2.64814591407776,18.0,2518.0,33.708080291748,6.0,996.580444335938,3338.46411132812,0.397879868745804,0.62558251619339,49.6784248352051,8.41499996185303,0.0833333358168602,2.00947690010071,0.0833333358168602,-1.33286547660828,0.587673127651215,7957.10009765625,89.0,0.354475796222687,59.0800018310547,-0.0567456893622875,1.0843780040741,0.0699906423687935,214.172,0.58070033788681,0.0,86.6688690185547,13.1737422943115,0.26708710193634,0.0,0.315789473684211,67.7966156005859,4778.009765625,93.3421020507812,3.38625907897949,5.0,658.538513183594,0.0,103.418937683105,4.98000001907349,98.0,0.117851130664349,19.921875,-2206.05102539062,22.3229560852051,0.0,6800.04638671875,18.907506942749,7287.91845703125,0.837739884853363,50.0928421020508,109.259742736816,10.3105799175154,59.08,-93.9208679199219,7.0,16.5510883331299,1196.47033691406,0.041100911796093,0.585132777690887,13.4962959289551,6681.21923828125,4.0,9.5903377532959,34.9720153808594,118.720474243164,0.0,7.46420478820801,2.0,0.26944962143898,13.0,0.0,224.199295043945,61.6755218505859,262.757995605469
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,201.669769287109,214.201889038086,0.0,0.558566987514496,11.9935121536255,123.52473449707,29.1911602020264,12.0131559371948,8.65001678466797,0.0,2.2306,1.0,9.12853717803955,0.0,0.621993899345398,1.0,0.6297926902771,1.02180004119873,0.49341893196106,16.0070018768311,0.0,0.670455992221832,5.83869504928589,3.0,0.576674342155457,0.0,19.0262699127197,1.65096366405487,0.0,0.353218793869019,0.0411603711545467,148.041931152344,0.0343515984714031,-0.0146500105038285,0.0,0.202622637152672,0.000542697729542851,1.47827804088593,-90.6771545410156,0.00158269691746682,0.0,1.55802857875824,-17.1780052185059,5.94329452514648,1.0,2.07593297958374,0.945594429969788,-0.0211084634065628,3.09365582466125,1.0,0.416653126478195,2.43734574317932,0.13687264919281,0.0,0.0,1.24406707286835,0.0,0.0481125228106976,1.46694386005402,0.0,0.865769684314728,2.72222232818604,1.04004192352295,0.482241958379745,0.0,1.70414197444916,1.65096366405487,9.3879222869873,0.177690327167511,0.0730936080217361,6.01897001266479,3.0,0.0,0.0138888889923692,0.0,67.0,3.43241333961487,1.0,70.5262756347656,43.1980438232422,0.423325657844543,3.14218187332153,4.20114088058472,1.08200001716614,0.0,0.100733287632465,0.0,-0.259291172027588,0.0680413842201233,217.020004272461,10.0,0.0240562614053488,26.0200004577637,-0.0491204783320427,0.20412415266037,0.0544055886566639,40.6014,0.0652223899960518,0.0,17.0727424621582,2.48582339286804,0.177699431777,0.0,0.0,11.1179227828979,550.916625976562,16.2358455657959,0.760079681873322,1.0,51.7719917297363,1.65096366405487,14.4020309448242,2.00999999046326,17.0,0.0,2.72222222222222,-31.7108612060547,3.87279200553894,0.0,689.481689453125,2.86036610603333,527.753967285156,0.16666667163372,5.85380077362061,8.06966018676758,1.70414201183432,26.02,-6.00734949111938,0.0,1.81676292419434,330.685424804688,0.0167359672486782,0.548627436161041,1.33160018920898,187.289688110352,1.0,0.504473328590393,34.9688529968262,20.9343433380127,0.0,0.0680413842201233,0.0,0.412998139858246,7.0,0.0,43.5037994384766,8.50565624237061,53.6278381347656
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,73.8433990478516,313.383483886719,1.0,0.490317463874817,11.998706817627,78.2101593017578,50.5255699157715,13.5972814559937,10.2115564346313,0.0,1.5911,3.0,3.53215980529785,0.0,1.19230616092682,0.0,0.376418590545654,0.89980000257492,0.342811048030853,8.06524181365967,0.0,0.0,5.02549982070923,0.0,0.249566957354546,7.0,104.032455444336,0.0,0.0,0.264325201511383,0.341715097427368,222.042724609375,0.0459544435143471,-0.120417557656765,0.0,0.298995167016983,-0.170003339648247,2.5980761051178,-235.173309326172,0.119563356041908,2.0,0.577350258827209,-36.9282875061035,5.37345790863037,2.0,0.0,0.648403704166412,0.0,2.5059130191803,2.0,1.90012776851654,3.28422093391418,0.380573064088821,0.420848786830902,0.0,1.47619736194611,0.0,0.222692251205444,0.878310084342957,0.0,0.0,1.85185182094574,0.0,0.0,0.0,2.66666674613953,0.0,6.77543163299561,0.0,0.343333184719086,3.3793318271637,0.0,0.0,0.0,1.0,29.0,1.7032687664032,0.0,21.849235534668,23.141300201416,0.750433027744293,0.0,4.02324676513672,0.801999986171722,0.0,0.680162310600281,0.0,-0.794810235500336,0.0,39.0499992370605,6.0,0.0,40.4599990844727,-0.124805748462677,0.0,0.351596266031265,27.4046,0.0,0.0,31.687198638916,0.995900630950928,0.128019005060196,0.0,0.166666666666667,12.5193958282471,365.384185791016,39.4321250915527,1.65470051765442,2.0,65.6993560791016,0.0,23.5919132232666,1.12999999523163,10.0,0.288675129413605,1.85185185185185,-69.5845184326172,3.52072596549988,0.0,425.074951171875,1.73205077648163,205.307388305664,0.866025388240814,0.0,0.0,2.66666666666667,40.46,-10.926568031311,0.0,0.0,191.853652954102,0.201271250844002,0.60530686378479,0.0,0.0,3.0,0.0,34.9710578918457,13.664379119873,0.0,0.0,0.0,0.294703423976898,0.0,0.0,29.2457008361816,4.53962087631226,-148.199325561523
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,247.288482666016,904.422241210938,5.0,0.507679641246796,11.9985313415527,393.946136474609,62.6777076721191,16.3265266418457,11.0784463882446,0.0,5.6015,4.0,39.5711212158203,3.0,1.72501111030579,2.0,1.88407516479492,2.73530006408691,0.17981643974781,87.4823379516602,1.0,2.41619873046875,3.51548457145691,4.0,0.435577690601349,10.0,57.8316650390625,5.08567523956299,0.0,0.693902671337128,0.666208922863007,320.436859130859,0.0287577919661999,-0.596909403800964,1.0,0.287738502025604,0.544003784656525,4.22742748260498,-510.47607421875,-0.2851822078228,0.0,5.31957340240479,-46.3511810302734,13.0717735290527,4.0,6.78714323043823,0.898134410381317,-0.0866011530160904,6.66548347473145,4.0,0.804750144481659,5.01549291610718,0.312916904687881,0.0186432246118784,0.0,1.32666099071503,1.5,0.171398758888245,3.59411907196045,0.25,2.09565162658691,7.13580226898193,1.00943446159363,1.43395364284515,1.0,4.23140478134155,1.71603500843048,1.59262108802795,0.720889091491699,0.458425849676132,12.4398546218872,2.0,0.0,0.307068049907684,5.0,260.0,8.09088706970215,1.0,140.391937255859,223.653198242188,0.564422309398651,0.3170205950737,9.26898384094238,3.21900010108948,0.0,1.58774089813232,0.0,-0.899160325527191,0.0555555559694767,442.089996337891,30.0,0.020833333954215,54.5699996948242,-0.081643670797348,0.198741674423218,0.101865567266941,78.0115,0.0812850072979927,0.0,58.5993041992188,2.76122689247131,0.237800344824791,0.0,0.263157894736842,37.5442314147949,1330.04467773438,50.7096786499023,1.93663287162781,4.0,181.920120239258,0.908560276031494,63.0693283081055,1.57000005245209,28.0,0.176776692271233,7.1358024691358,-289.810211181641,7.95732975006104,0.0,1811.876953125,6.68179798126221,1867.7900390625,0.330933094024658,8.04132747650146,62.7333717346191,4.23140495867769,54.57,-26.3147411346436,0.0,4.3146333694458,509.893676757812,0.127633392810822,0.506064414978027,3.38010263442993,1513.76220703125,4.0,2.01213026046753,34.9720077514648,39.1591377258301,0.0,0.998791873455048,0.0,0.221966147422791,13.0,0.0,80.5628967285156,25.7048625946045,-73.1483688354492
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,305.877838134766,691.989379882812,2.0,0.432984530925751,11.8500003814697,441.213012695312,60.9935760498047,28.2614860534668,10.5310735702515,0.0,1.6779,0.0,28.068567276001,0.0,0.96927696466446,0.0,1.34551644325256,-0.155000001192093,0.209673345088959,57.9283027648926,0.0,1.3109050989151,5.46138477325439,2.0,0.637600898742676,2.0,89.4764862060547,2.18224716186523,1.0,0.919706404209137,0.133217498660088,173.854629516602,0.0589109323918819,-0.104584738612175,0.0,0.0993306338787079,0.0515047647058964,1.79574406147003,-250.776351928711,-0.00813751015812159,0.0,2.40597558021545,-32.7320899963379,8.5506534576416,4.0,2.81221532821655,0.813486695289612,0.00181239494122565,5.53479862213135,5.0,0.471288859844208,4.40403032302856,0.478933691978455,0.0,0.0,1.42205846309662,0.0,0.0340206921100616,3.40361046791077,0.0,2.51868653297424,4.67999982833862,0.0,1.50659394264221,0.0,2.53439998626709,0.0,11.4800491333008,0.904206097126007,0.119251184165478,11.5675344467163,4.0,0.0,0.471527725458145,2.0,199.0,8.5275707244873,1.0,146.739517211914,211.664199829102,0.362399131059647,1.87877452373505,13.5579519271851,-0.528999984264374,0.117851130664349,1.1134375333786,0.144337564706802,-0.522742092609406,0.234708055853844,659.049987792969,17.0,0.172115340828896,105.199996948242,-0.0682298839092255,0.359116762876511,0.186513304710388,59.7725,0.193159401416779,0.5,21.5677051544189,1.92652559280396,0.30289900302887,0.0,0.133333333333333,19.3642997741699,1159.12255859375,27.0876274108887,0.826132595539093,4.0,83.4037094116211,4.25141477584839,22.1403484344482,1.89999997615814,28.0,0.0,4.68,-120.305549621582,5.86735773086548,2.0,1536.21325683594,4.88631916046143,1226.01843261719,0.0833333358168602,9.28654956817627,17.3366813659668,2.5344,105.2,-15.7026453018188,1.0,3.66984391212463,390.255981445312,0.0962553918361664,0.510140240192413,2.75011658668518,940.0625,0.0,1.85044085979462,31.9720726013184,32.4751014709473,1.0,0.997713088989258,0.0,0.166545927524567,7.0,0.0,64.4610977172852,16.2648983001709,132.023208618164
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,682.28173828125,3175.98852539062,10.0,0.538929045200348,11.8999996185303,2575.07006835938,71.7270965576172,35.7489318847656,11.7665977478027,0.0,4.3232,0.0,149.874038696289,7.0,4.12657165527344,6.0,6.64595460891724,-1.58270001411438,0.099928416311741,493.472564697266,2.0,9.32569599151611,4.87895727157593,7.0,0.810793220996857,4.0,116.447166442871,28.4149227142334,5.0,3.06009840965271,1.4899822473526,159.217330932617,0.0424824357032776,-0.841692209243774,2.0,0.0778286159038544,0.0111943371593952,8.21538829803467,-600.918579101562,0.250449061393738,0.0,14.295521736145,-35.9781646728516,26.1625347137451,9.0,21.8372764587402,0.861619353294373,-0.383525460958481,15.1527910232544,9.0,1.58789002895355,12.0831289291382,0.391067266464233,0.0,0.0,1.47693395614624,2.34948968887329,0.381899982690811,10.2356986999512,1.42058408260345,8.27141380310059,14.6319446563721,6.86201000213623,6.66730976104736,2.0,6.43681001663208,13.6887922286987,0.119525603950024,4.74426651000977,0.293956637382507,21.8475875854492,5.0,0.0,3.51129913330078,10.0,1423.0,10.4601230621338,2.0,574.139465332031,2166.9189453125,0.189206779003143,0.220284447073936,30.0826930999756,2.32800006866455,0.078567422926426,4.40578079223633,0.0416666679084301,-0.714104831218719,0.492096543312073,6389.10986328125,86.0,0.277948379516602,0.0,-0.0427548438310623,1.11555051803589,0.138380616903305,159.4301,0.577194035053253,0.0,51.6901969909668,6.98168325424194,0.109082773327827,0.333333343267441,0.204081632653061,55.1443977355957,4110.49462890625,80.19189453125,2.90588569641113,7.0,133.981246948242,8.723801612854,97.4848098754883,3.88000011444092,86.0,0.0,14.6319444444444,-505.672424316406,18.8552913665771,1.0,6235.69482421875,17.5771636962891,7023.44287109375,0.862055361270905,35.1200637817383,100.837020874023,6.43681025275899,118.98,-30.2755928039551,7.0,15.3319873809814,725.051940917969,0.201659843325615,0.546937644481659,13.3397436141968,6674.39990234375,0.0,10.1862277984619,16.0029983520508,95.503303527832,3.0,8.09396457672119,1.0,0.319563120603561,12.0,0.0,164.028198242188,63.8826942443848,523.064453125
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,273.089874267578,287.236114501953,4.0,0.454153716564178,11.9963550567627,232.299346923828,33.9882469177246,16.1398963928223,7.10289907455444,0.0,2.102,0.0,11.235764503479,0.0,0.0559016987681389,1.0,0.0395284704864025,-0.859499990940094,0.409587323665619,23.1528053283691,1.0,0.0279508493840694,4.4799633026123,0.0,0.808740019798279,8.0,78.663444519043,0.0,4.0,0.687941193580627,0.0949502065777779,64.583381652832,0.0477973781526089,-0.0452564880251884,0.0,0.257579475641251,0.000452595413662493,0.288675129413605,-54.9367752075195,-0.00252193049527705,1.0,0.20412415266037,-17.8483505249023,5.2756404876709,2.0,0.144337564706802,0.767042696475983,-0.000145136742503382,3.03426694869995,2.0,0.079056940972805,1.90380072593689,0.402561098337173,0.0,0.0,1.44436728954315,0.0,0.0,1.01713347434998,0.0,0.542445302009583,5.14285707473755,1.80720400810242,0.243401706218719,1.0,7.19999980926514,0.200000002980232,10.2531681060791,0.118401698768139,0.156153500080109,7.21320867538452,0.0,0.0,0.0,4.0,65.0,5.24044370651245,0.0,92.2151489257812,78.441276550293,0.191259980201721,6.00018930435181,5.45001125335693,2.28600001335144,0.0,0.711886465549469,0.0,-0.162692114710808,0.0,344.019989013672,5.0,0.0,44.0800018310547,-0.0528568662703037,0.0,0.232957273721695,34.4975,0.0,0.0,9.13445663452148,1.26087808609009,0.294879972934723,0.0,0.571428571428571,7.49827718734741,275.565032958984,8.05174350738525,0.40824830532074,2.0,21.8080806732178,3.96540641784668,5.49827718734741,1.89999997615814,21.0,0.0,5.14285714285714,-18.5506801605225,2.88962864875793,0.0,257.206146240234,1.38502776622772,188.237854003906,0.0,1.80720400810242,4.49827718734741,7.2,44.08,-6.02691078186035,4.0,0.80258584022522,259.009826660156,0.098692074418068,0.587652504444122,0.433012694120407,138.166564941406,0.0,0.288675129413605,15.9979429244995,21.1303081512451,0.0,0.0,0.0,0.174801290035248,3.0,0.0,27.6590995788574,14.21169090271,208.506500244141
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,233.955551147461,716.978637695312,3.0,0.450896799564362,11.9962921142578,349.552215576172,56.3647842407227,20.3670406341553,10.5850076675415,0.0,2.8374,0.0,32.8799819946289,0.0,0.790458083152771,1.0,1.01033639907837,0.318199992179871,0.233011990785599,52.2507934570312,3.0,0.884591519832611,3.45917582511902,2.0,0.487535059452057,4.0,74.0868530273438,3.38654565811157,0.0,0.728424549102783,0.401251345872879,245.918762207031,0.0424424484372139,-0.198841705918312,2.0,0.157428368926048,-0.0529475137591362,2.53411293029785,-367.426422119141,0.153337508440018,1.0,3.46912670135498,-35.997745513916,9.34025859832764,6.0,3.8432080745697,0.845611989498138,-0.142097905278206,5.20046615600586,6.0,0.508303105831146,3.89977025985718,0.0833335816860199,0.0,0.0,1.13820517063141,0.75394743680954,0.0410589650273323,2.48601484298706,0.0,1.76368987560272,5.76000022888184,0.267261236906052,0.914164245128632,3.0,3.48444437980652,1.34123075008392,7.53840160369873,0.570729970932007,0.277969568967819,17.2909126281738,2.0,0.0,0.303587049245834,3.0,270.0,15.1263074874878,0.0,112.269256591797,167.741134643555,0.512464940547943,1.38625478744507,9.77361965179443,1.28699994087219,0.235702261328697,0.0655053779482841,0.0952579379081726,-0.765672206878662,0.287457466125488,353.089996337891,20.0,0.0902296081185341,145.570007324219,-0.0750149413943291,0.464041620492935,0.154388040304184,61.8308,0.106034249067307,1.65096366405487,27.6655807495117,2.0990993976593,0.406109422445297,0.504717230796814,0.166666666666667,24.6336917877197,1110.88330078125,38.0750465393066,1.44570577144623,4.0,118.010101318359,1.0,30.351749420166,1.35000002384186,24.0,0.0,5.76,-176.318511962891,7.64593553543091,1.0,1506.63659667969,5.50974941253662,1155.16088867188,0.25,3.71151256561279,31.4964447021484,3.48444444444444,145.57,-17.274393081665,0.0,4.50890254974365,405.787475585938,0.00378842791542411,0.603974759578705,2.92683410644531,1085.38171386719,0.0,2.2708842754364,31.9720726013184,29.2555503845215,2.0,1.42817711830139,0.0,0.121399000287056,16.0,2.0,26.1991996765137,15.0844488143921,-11.9632177352905
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,515.947509765625,1185.24084472656,2.0,0.435549169778824,11.8900003433228,983.96337890625,45.8667030334473,23.9829807281494,12.4836111068726,0.0,4.9307,0.0,57.6674728393555,0.0,5.50656652450562,5.0,9.32795143127441,1.89079999923706,0.182485312223434,143.375259399414,2.0,12.5017881393433,5.22136735916138,0.0,0.830180168151855,7.0,99.148681640625,6.49645757675171,6.0,1.58323633670807,0.292664676904678,105.54109954834,0.0385895743966103,-0.180202081799507,0.0,0.11506749689579,0.0461323522031307,7.20500946044922,-201.277404785156,0.0033370282035321,2.0,13.0437593460083,-21.8837223052979,17.5729465484619,4.0,18.3306617736816,0.840465843677521,-0.01325399056077,10.7917537689209,4.0,3.14041566848755,10.9718980789185,0.512921631336212,0.43768298625946,0.0,1.42852997779846,0.0,0.800090491771698,8.36875534057617,1.98806464672089,7.11162328720093,6.76801347732544,7.08549356460571,5.4750337600708,2.0,3.33615493774414,6.84682464599609,2.54651761054993,4.21639060974121,0.160063564777374,13.6042165756226,0.0,4.38569641113281,3.04515337944031,2.0,569.0,5.92918300628662,0.0,320.655517578125,611.522033691406,0.169819846749306,3.27609539031982,14.9051504135132,5.31099987030029,0.0833333358168602,2.2357234954834,0.0833333358168602,-0.323863387107849,0.393634557723999,3654.0400390625,53.0,0.349779695272446,,-0.0352117829024792,0.976046919822693,0.159534186124802,107.8758,0.762946903705597,0.111111111938953,29.268913269043,5.4393105506897,0.0768756419420242,0.0,0.0666666666666667,31.3289241790771,2994.70874023438,51.9344139099121,4.10454368591309,4.0,65.5925979614258,8.30454730987549,55.6575698852539,3.54999995231628,63.0,0.589255630970001,6.76801332778009,-125.091621398926,13.5068874359131,0.0,4739.279296875,10.6225309371948,5028.2705078125,1.02234101295471,18.9452610015869,53.9859390258789,3.33615504566719,65.18,-13.6004848480225,7.0,9.55596351623535,522.339965820312,0.16434046626091,0.480059176683426,7.47372102737427,4414.92626953125,0.0,5.82783889770508,15.9959278106689,68.2885513305664,1.0,4.37080001831055,0.0,0.39982533454895,5.0,2.0,105.400901794434,41.9954528808594,410.406433105469
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,152.97998046875,221.952499389648,2.0,0.526596784591675,11.9966869354248,126.470230102539,40.1778564453125,14.4141302108765,6.44700574874878,0.0,0.0924,0.0,4.55973720550537,0.0,0.207906872034073,1.0,0.0477985441684723,0.425300002098083,0.404590845108032,9.7267665863037,0.0,0.00912870932370424,3.05924677848816,0.0,0.569807648658752,7.0,95.237777709961,0.0,0.0,0.471066236495972,0.161995515227318,115.496551513672,0.0536886006593704,-0.115917377173901,1.0,0.281978189945221,0.099287636578083,1.27614235877991,-95.4822692871094,-0.0974544435739517,1.0,0.70710676908493,-25.7637271881104,3.74988913536072,5.0,0.235702261328697,0.645265936851501,0.0330864191055298,1.52700138092041,5.0,0.150000005960464,0.928863227367401,0.573432922363281,0.0,0.5,1.67194223403931,0.0,0.0223606806248426,0.428999245166779,0.0,0.0386698320508003,3.06122446060181,0.0,0.0,1.0,2.66666674613953,0.5,12.3979816436768,0.0,0.25370928645134,4.15552091598511,0.0,0.0,0.0,2.0,36.0,2.48351860046387,0.0,41.0715370178223,33.954288482666,0.430192351341248,1.69375622272491,3.8698558807373,-0.149000003933907,0.0,0.295992583036423,0.0,-0.355644732713699,0.0,79.0500030517578,6.0,0.0,76.75,-0.0959626734256744,0.0,0.354734063148499,23.9135,0.0,0.0,9.62890243530273,1.3760097026825,0.198232367634773,1.0,0.333333333333333,7.74410200119019,168.463088989258,9.35275650024414,0.569035589694977,3.0,31.0081157684326,0.0,8.07591533660889,1.12999999523163,12.0,0.0,3.06122448979592,-25.6347484588623,2.62954902648926,0.0,178.251937866211,1.78202176094055,120.336395263672,0.235702261328697,0.0,3.32793498039246,2.66666666666667,76.75,-6.91695594787598,0.0,0.471404522657394,173.23876953125,0.0712287575006485,0.571912586688995,0.0,26.9302577972412,0.0,0.0,15.9982595443726,11.7579650878906,0.0,0.0,1.0,0.331128090620041,6.0,1.0,22.8313007354736,7.08403491973877,37.4834289550781
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,245.018630981445,312.017059326172,2.0,0.394081562757492,11.8500003814697,210.501495361328,34.7462692260742,20.9369087219238,8.31838130950928,0.0,0.6499,0.0,10.8723134994507,0.0,0.19500832259655,0.0,0.219913199543953,0.203500002622604,0.315056979656219,21.6442737579346,0.0,0.169289261102676,4.75879335403442,1.0,0.674647390842438,3.0,32.8100090026855,0.0,1.0,0.579606056213379,0.0308699980378151,118.161651611328,0.0576488003134727,-0.0130338985472918,0.0,0.164114952087402,-0.00318166660144925,0.433012694120407,-101.515556335449,0.000596473691985011,0.0,0.654647946357727,-13.8093595504761,5.17120838165283,2.0,0.637136876583099,0.909659147262573,0.000170527986483648,2.90646553039551,2.0,0.117851130664349,1.86649942398071,0.33413177728653,0.0,0.0,1.26229465007782,0.0,0.0,1.14901089668274,0.0,0.713712811470032,3.92000007629395,0.0,0.407100260257721,0.0,2.38016533851624,0.0,6.55111074447632,0.123928338289261,0.0905170068144798,7.44919300079346,5.0,0.0,0.0453609228134155,2.0,81.0,5.61974096298218,1.0,88.9859390258789,76.4499969482422,0.325352609157562,2.8245747089386,7.60387229919434,0.301999986171722,0.0,0.41929018497467,0.0,-0.279518365859985,0.102062076330185,289.019989013672,8.0,0.0320750139653683,38.0499992370605,-0.0380234308540821,0.0721687823534012,0.090340830385685,37.4691,0.0226804614067078,0.0,9.7199764251709,1.4101619720459,0.315807014703751,0.0,0.222222222222222,9.52617359161377,444.616119384766,10.3323707580566,0.20412415266037,2.0,42.9139823913574,7.73231601715088,8.49855613708496,2.00999999046326,19.0,0.0,3.92,-36.8684501647949,3.29271101951599,1.0,500.734069824219,2.42166829109192,382.572723388672,0.0,3.96540641784668,5.66474103927612,2.3801652892562,38.05,-5.01528739929199,0.0,1.88406312465668,330.370269775391,0.056286659091711,0.534081280231476,1.30929589271545,201.261352539062,0.0,0.492799282073975,14.0040807723999,21.1879291534424,0.0,0.246399641036987,0.0,0.189303994178772,6.0,0.0,43.0320014953613,9.61207008361816,126.856986999512
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,235.955078125,300.206359863281,0.0,0.522717893123627,11.9967565536499,184.897094726562,42.5009536743164,19.4892120361328,8.57438373565674,0.0,1.793,0.0,10.586462020874,1.0,0.441986858844757,0.0,0.569400668144226,0.767099976539612,0.354353904724121,19.4071102142334,1.0,0.627074122428894,4.12385606765747,2.0,0.615900039672852,0.0,105.513046264648,1.65096366405487,2.0,0.482626289129257,0.244870468974113,147.151062011719,0.0508715733885765,-0.141916289925575,1.0,0.340491086244583,0.0529459789395332,1.29197371006012,-115.309257507324,-0.0294161457568407,0.0,1.95425176620483,-23.011739730835,6.04011106491089,1.0,2.71106457710266,0.724585354328156,-0.00431009288877249,3.64682960510254,2.0,0.219913199543953,2.58179330825806,0.129109561443329,0.0,0.0,1.22187972068787,0.5,0.0240562614053488,1.79486393928528,0.0,1.22033607959747,3.1640625,0.0,0.839010834693909,1.0,1.60000002384186,0.0,7.12466716766357,0.366250514984131,0.266850382089615,6.7699990272522,4.0,0.0,0.177149802446365,0.0,108.0,4.53560066223145,1.0,90.3958358764648,70.8352127075195,0.384099990129471,11.9072799682617,7.46643686294556,0.76800000667572,0.0,0.225004643201828,0.0,-0.300985127687454,0.151374712586403,290.019989013672,14.0,0.0532932952046394,44.4799995422363,-0.0600662268698215,0.282117545604706,0.275414675474167,42.484,0.0708615332841873,0.0,12.5489377975464,2.0093936920166,0.252466917037964,0.0,0.0,12.9962759017944,629.067138671875,18.1028366088867,0.622008442878723,1.0,56.3744735717773,6.63197565078735,15.6604595184326,2.23000001907349,19.0,0.0,3.1640625,-44.1756820678711,4.72284078598022,0.0,830.081115722656,3.80187177658081,700.335083007812,0.0833333358168602,8.44211196899414,8.99627590179443,1.6,30.21,-8.81593894958496,2.0,3.1080687046051,277.593078613281,0.0332355499267578,0.570052206516266,2.60960268974304,352.019012451172,0.0,1.43704426288605,15.9977855682373,22.7783432006836,1.0,0.811929047107697,0.0,0.296808570623398,9.0,0.0,44.7696990966797,11.6196556091309,88.8040161132812
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,215.068954467773,100.517295837402,0.0,0.571428596973419,11.997163772583,80.859001159668,32.990837097168,13.3325366973877,3.97737240791321,0.0,0.0166,0.0,0.92794781923294,1.0,0.0,0.0,0.0,-0.130899995565414,1.0,2.91577672958374,0.0,0.0,3.54168629646301,0.0,0.804428696632385,0.0,52.2871971130371,0.0,1.0,0.302439272403717,0.181732878088951,52.2871971130371,0.0498680770397186,-0.0908664390444756,0.0,0.187773495912552,0.0,0.0,-19.6583003997803,0.0,0.0,0.0,-19.6583003997803,1.8224618434906,1.0,0.0,0.804428696632385,0.0,1.07735025882721,1.0,0.0,0.61237245798111,0.207971587777138,0.0,0.0,1.50971555709839,0.0,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,52.2871971130371,0.0,0.0920329913496971,1.85844337940216,0.0,0.0,0.0,0.0,6.0,1.14864563941956,0.0,57.5000038146973,21.6181507110596,0.195571318268776,7.19846725463867,3.56453561782837,-0.189999997615814,0.0,0.23952342569828,0.0,-0.0735285207629204,0.0,43.0099983215332,0.0,0.0,12.5299997329712,-0.0735285207629204,0.0,0.195571318268776,10.819,0.0,0.0,3.77446913719177,0.470274329185486,0.21355152130127,0.0,0.0,3.66418385505676,43.8190040588379,0.0,0.0,1.0,13.9793033599854,1.0,0.0,1.57000005245209,7.0,0.0,0.222222222222222,-5.25576782226562,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.53,-5.25576782226562,0.0,0.0,215.068954467773,0.128883898258209,0.730315387248993,0.0,0.0,0.0,0.0,15.9974164962769,6.98917198181152,1.0,0.0,0.0,0.253047406673431,0.0,0.0,11.0434999465942,6.28882789611816,162.781753540039
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,368.178436279297,595.964477539062,0.0,0.438755720853806,11.8999996185303,441.579833984375,42.432014465332,24.6461868286133,11.0772953033447,0.0,2.7455,0.0,25.7935256958008,0.0,1.81319415569305,2.0,2.75430274009705,-0.196799993515015,0.244077041745186,53.7042922973633,1.0,3.79187703132629,5.97975826263428,2.0,0.740949869155884,0.0,46.3581275939941,10.8793230056763,0.0,0.888668417930603,0.133231282234192,128.722137451172,0.0495998375117779,-0.0559592358767986,0.0,0.156769096851349,0.00576782831922174,3.29127097129822,-154.384674072266,-0.0591857060790062,0.0,5.60223436355591,-17.7858276367188,9.61880207061768,1.0,8.64026355743408,0.906705439090729,0.0498686246573925,5.88675117492676,1.0,0.753454327583313,4.91851806640625,0.298572242259979,0.0,0.0,1.18758952617645,0.0,0.217503532767296,3.9448356628418,0.200000002980232,3.04431939125061,4.03292179107666,1.53652906417847,2.26565742492676,1.0,1.67521369457245,5.373779296875,8.34603691101074,1.29986035823822,0.0992720574140549,9.64028072357178,4.0,0.0,0.719668924808502,0.0,193.0,5.64338636398315,1.0,182.94807434082,219.421279907227,0.259050101041794,5.80898952484131,12.2467041015625,1.24699997901917,0.078567422926426,1.12879943847656,0.0416666679084301,-0.310695290565491,0.33052721619606,985.030029296875,28.0,0.151780605316162,,-0.0357935316860676,0.722711324691772,0.0932945758104324,65.4841,0.310428500175476,0.25,17.079963684082,2.86809515953064,0.18904735147953,0.0,0.0,18.8309268951416,1498.69592285156,28.6894702911377,1.21379792690277,3.0,63.9621086120605,3.96540641784668,29.8280372619629,2.55999994277954,33.0,0.0,4.03292181069959,-76.7138290405273,7.23468542098999,2.0,2247.361328125,6.5051121711731,2175.35107421875,0.451980829238892,8.77423095703125,24.7170867919922,1.67521367521368,55.43,-8.83778762817383,2.0,5.64928913116455,450.542449951172,0.117091961205006,0.450261563062668,4.66413497924805,1634.92407226562,0.0,3.25181150436401,14.0050935745239,37.5154800415039,2.0,2.19213104248047,0.0,0.297511577606201,7.0,0.0,65.9133987426758,19.9045181274414,239.456283569336
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,247.53401184082,358.754943847656,1.0,0.479938924312592,11.8500003814697,218.476058959961,38.7197647094727,18.7084503173828,8.202392578125,0.0,1.9943,0.0,11.5604991912842,0.0,0.460541039705276,0.0,0.51336658000946,-0.0465999990701675,0.310149908065796,20.3489551544189,0.0,0.456104904413223,3.59579682350159,3.0,0.608984112739563,3.0,25.7414245605469,1.65096366405487,1.0,0.537495613098145,0.161649778485298,158.936401367188,0.046026598662138,-0.0760016813874245,2.0,0.146474212408066,0.0233525708317757,1.93999695777893,-140.278900146484,-0.028472488746047,0.0,2.45438528060913,-20.0113143920898,5.96753835678101,3.0,2.79714465141296,0.93667083978653,-0.0242329686880112,3.29040050506592,1.0,0.240902841091156,2.30379605293274,0.163287416100502,0.0,0.0,1.1801723241806,0.0,0.0290892664343119,1.56345641613007,0.0,0.991229474544525,3.3950617313385,0.0,0.575786948204041,0.0,1.70132327079773,0.0,3.93704223632812,0.278864115476608,0.256289482116699,7.54227066040039,3.0,0.0,0.132066547870636,1.0,122.0,5.47076845169067,0.0,100.615249633789,88.8040466308594,0.391015917062759,3.43148803710938,7.60443115234375,1.69200003147125,0.117851130664349,0.116517409682274,0.0288675129413605,-0.345114678144455,0.234708055853844,268.049987792969,15.0,0.0573895946145058,71.5999984741211,-0.0492319092154503,0.301472395658493,0.0633291527628899,44.9157,0.0598532035946846,0.5,14.6289024353027,1.95498502254486,0.294010728597641,0.447213590145111,0.0769230769230769,14.937858581543,624.727905273438,20.7957534790039,0.833333313465118,2.0,64.6029434204102,2.44948983192444,17.3254795074463,1.67999994754791,19.0,0.0,3.39506172839506,-57.0192184448242,5.26821231842041,2.0,851.100280761719,4.27305269241333,657.399475097656,0.25,6.89817905426025,12.1869115829468,1.70132325141777,74.5,-8.13400745391846,0.0,3.34434509277344,380.728973388672,0.0154485842213035,0.536945998668671,2.39255237579346,381.661987304688,0.0,1.65623784065247,15.9959211349487,21.8915500640869,1.0,1.08928072452545,0.0,0.259203791618347,11.0,0.0,2.88579988479614,10.2284488677979,88.5976104736328
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,222.825378417969,827.67529296875,3.0,0.448816239833832,11.8999996185303,365.526245117188,78.3174209594727,28.1169452667236,8.25598335266113,0.16666667163372,0.8105,0.0,22.91916847229,0.0,0.511464953422546,0.0,0.549318671226501,-1.28090000152588,0.211434304714203,41.2102699279785,3.0,0.385653704404831,3.3716356754303,2.0,0.441630005836487,2.0,161.412582397461,1.55034387111664,1.0,0.724456787109375,0.577361583709717,281.726776123047,0.0557265393435955,-0.307927548885345,3.0,0.209901332855225,-0.0456277653574944,2.72668361663818,-462.149047851562,0.116700418293476,1.0,3.53570580482483,-50.2004776000977,8.30821895599365,7.0,3.72042369842529,0.680087447166443,0.053083460777998,4.42289352416992,6.0,0.340259999036789,3.04593586921692,0.174883097410202,0.0,0.0,1.19381868839264,0.907166600227356,0.0216940492391586,1.85359787940979,0.0,1.13159239292145,5.76000022888184,0.0,0.524005591869354,2.0,3.48444437980652,0.0,8.32158756256104,0.238036543130875,0.34438556432724,14.3445701599121,2.0,0.0,0.114852920174599,3.0,280.0,12.5423097610474,0.0,112.427024841309,184.427062988281,0.558369994163513,1.8615140914917,14.1864652633667,0.880999982357025,0.214076176285744,0.195879831910133,0.069376029074192,-0.915958881378174,0.411866188049316,304.089996337891,20.0,0.0809129029512405,124.220001220703,-0.0994951203465462,0.523541152477264,0.319912552833557,52.2612,0.0591005310416222,0.333333343267441,22.3122978210449,1.60638070106506,0.405769526958466,1.33748066425323,0.166666666666667,21.7924003601074,812.459045410156,31.5041694641113,1.39516818523407,5.0,142.145858764648,2.10257887840271,26.0607109069824,1.35000002384186,23.0,0.0,5.76,-233.178298950195,7.57446479797363,0.0,1088.00964355469,5.75431346893311,810.793273925781,0.284517794847488,5.89347696304321,20.3727874755859,3.48444444444444,124.22,-25.3287601470947,0.0,4.50595331192017,343.139587402344,0.013655330054462,0.570119380950928,2.8917977809906,655.753112792969,0.0,1.75651609897614,15.9989347457886,26.490758895874,2.0,1.01843369007111,1.0,0.11198528110981,16.0,2.0,32.3368988037109,13.9892416000366,-58.9014091491699
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,214.794784545898,251.507598876953,0.0,0.576872766017914,11.9935512542725,173.468154907227,32.9496841430664,18.8883113861084,7.88406467437744,0.0,0.851,0.0,7.77942848205566,0.0,0.288675129413605,0.0,0.222222223877907,-0.990000009536743,0.372716456651688,13.6449756622314,0.0,0.19245009124279,5.67403602600098,2.0,0.689713358879089,0.0,36.3442993164062,1.0,0.0,0.55701220035553,0.0339698940515518,96.631362915039,0.0606510154902935,-0.007046930026263,0.0,0.153498813509941,-0.0167579539120197,1.13807117938995,-78.0394439697266,0.007046930026263,0.0,1.04044008255005,-14.0613718032837,4.46410179138184,2.0,1.13807117938995,0.883297204971313,-0.000226993244723417,2.40470051765442,2.0,0.16666667163372,1.62891709804535,0.154336988925934,0.0,0.0,1.30668675899506,0.0,0.0277777779847383,0.996011316776276,0.0,0.51089733839035,2.51999998092651,0.0,0.286372244358063,0.0,1.48760330677032,0.0,6.77305936813354,0.0641500279307365,0.0639757141470909,5.57168769836426,4.0,0.0,0.00925925932824612,0.0,54.0,3.06405758857727,0.0,66.892707824707,54.0225219726562,0.310286611318588,3.81677603721619,5.88231420516968,-0.167999997735023,0.0,0.0388473011553288,0.0,-0.250587314367294,0.0833333358168602,200.020004272461,8.0,0.0277777779847383,52.0400009155273,-0.0451515465974808,0.16666667163372,0.116702787578106,35.2668,0.0320750139653683,0.0,8.7199764251709,2.46878266334534,0.16245011985302,0.0,0.0,8.33237075805664,401.463745117188,10.664740562439,0.471404522657394,2.0,30.0935325622559,3.96540641784668,9.02472877502441,1.89999997615814,16.0,0.0,2.52,-24.3035221099854,3.23902487754822,0.0,480.260833740234,2.54033637046814,343.092742919922,0.16666667163372,4.29827976226807,2.33237051963806,1.48760330578512,52.04,-4.37907886505127,0.0,1.50166130065918,275.081848144531,0.00697226822376251,0.575476944446564,1.02437734603882,75.6475601196289,0.0,0.333333343267441,14.0092792510986,18.0943431854248,0.0,0.0833333358168602,0.0,0.443094223737717,8.0,0.0,38.0554008483887,7.42565584182739,118.163414001465
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,84.5725936889648,507.722564697266,0.0,0.436266183853149,11.9985313415527,97.2793731689453,54.935474395752,4.37148809432983,15.644510269165,0.0,5.2415,7.0,13.6327724456787,0.0,9.21094512939453,0.0,16.0753898620605,4.0327000617981,0.143333062529564,28.8542804718018,0.0,26.106128692627,7.45921230316162,0.0,0.191599458456039,0.0,0.0,5.08567523956299,0.0,0.220386728644371,0.302197933197021,356.830474853516,0.00990361999720335,-0.00938520021736622,0.0,0.199757322669029,-0.0841009095311165,8.76909351348877,-410.443206787109,-0.153267174959183,0.0,15.9072532653809,-50.5639877319336,13.3240051269531,0.0,26.2001781463623,1.0,0.0142642995342612,7.55035066604614,0.0,2.70293641090393,8.28638744354248,0.360485970973969,0.324377715587616,0.0,1.28010952472687,0.0,2.69271945953369,8.60579872131348,0.0,6.59653854370117,2.93877553939819,0.0,4.82770586013794,2.0,0.900890529155731,0.0,9.13556671142578,3.05369520187378,0.260443121194839,6.68463611602783,0.0,0.0,1.55455756187439,0.0,166.0,3.45126128196716,0.0,37.3306007385254,42.9394149780273,0.808400511741638,0.0,1.92958831787109,3.54999995231628,0.179558381438255,1.24235165119171,0.137066692113876,-0.929860353469849,0.786638617515564,304.070007324219,42.0,0.685173511505127,0.0,-0.114552870392799,2.36799788475037,0.0,76.098,2.18948459625244,0.0,70.9892730712891,1.99102342128754,0.137223154306412,0.0,0.0,32.6621627807617,3031.349609375,73.9405517578125,2.61046195030212,0.0,157.506057739258,1.0,144.78271484375,1.78999996185303,22.0,0.291666656732559,2.93877551020408,-181.170883178711,8.45464515686035,0.0,5338.248046875,8.77745246887207,5204.19580078125,2.42120456695557,4.47979211807251,118.978088378906,0.900890548692904,0.0,-22.3190994262695,2.0,7.15872097015381,441.403076171875,0.18585179746151,0.483357399702072,5.42301988601685,2816.2841796875,7.0,3.6037712097168,34.9749450683594,36.1939659118652,0.0,2.03003001213074,0.0,0.297850668430328,2.0,0.0,75.8010025024414,8.40603542327881,-272.257873535156
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,150.204391479492,199.737701416016,0.0,0.531895875930786,11.8000001907349,93.5048599243164,44.2239990234375,14.8353900909424,7.11116981506348,0.0,0.2506,0.0,4.71997976303101,0.0,0.157134845852852,0.0,0.123928338289261,-0.0187999997287989,0.465003460645676,9.06525135040283,0.0,0.122796855866909,4.38775014877319,0.0,0.468138247728348,0.0,98.821662902832,0.333333343267441,0.0,0.291424244642258,0.250457733869553,170.650375366211,0.046237088739872,-0.0724458023905754,2.0,0.286902904510498,-0.0126350112259388,0.81649661064148,-106.232849121094,-0.0102426623925567,0.0,0.760079681873322,-29.3886108398438,4.1258978843689,2.0,1.13807117938995,0.692005038261414,-0.112593859434128,2.2296154499054,2.0,0.136082768440247,1.47140455245972,0.323519110679626,0.0,0.0,1.33710217475891,0.0,0.0,0.823732376098633,0.0,0.439643979072571,2.51999998092651,0.0,0.273011863231659,2.0,1.79999995231628,0.0,22.5789241790771,0.0453609228134155,0.189550459384918,4.34527206420898,0.0,0.0,0.0,0.0,58.0,2.19180059432983,0.0,48.1937942504883,30.0014801025391,0.531861782073975,2.09326863288879,4.76000595092773,-0.228000000119209,0.0,4.32432045727182e-08,0.0,-0.33109325170517,0.0833333358168602,88.0199966430664,7.0,0.0277777779847383,34.1399993896484,-0.0915947407484055,0.16666667163372,0.307994991540909,28.294,0.0226804614067078,0.0,9.54893779754639,2.15347123146057,0.128307864069939,0.0,0.0,8.66418361663818,348.132080078125,11.3283681869507,0.577350258827209,2.0,54.7539863586426,3.30192732810974,8.32836818695068,1.89999997615814,12.0,0.0,2.52,-34.0853157043457,3.3650438785553,0.0,408.580535888672,2.30453038215637,264.953247070312,0.0,5.65685415267944,2.66418385505676,1.8,34.14,-9.42947578430176,0.0,1.4267463684082,222.033111572266,9.95178339735503e-09,0.481687128543854,1.30473780632019,60.876350402832,0.0,0.333333343267441,15.9959173202515,14.8311719894409,0.0,0.0,0.0,0.4955894947052,8.0,0.0,31.0287990570068,6.28882789611816,-20.4459915161133
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,4.0,,11.9937677383423,,,,9.94519424438477,0.0,3.3799,0.0,,0.0,0.611194312572479,0.0,0.706646740436554,-0.164199993014336,,,1.0,0.619822919368744,3.41343760490417,3.0,,5.0,,4.11402320861816,0.0,,0.514703989028931,,,-0.246210396289825,2.0,,-0.0121598290279508,2.81996774673462,,0.0113497218117118,1.0,3.73039531707764,,8.99152183532715,4.0,4.50892114639282,,-0.0880708992481232,4.8538122177124,4.0,0.345009863376617,3.31703281402588,,0.0,0.142857149243355,,1.26253235340118,0.0419318825006485,2.12089276313782,0.0,1.34816884994507,6.43787002563477,0.0,0.670200765132904,2.0,3.75,0.0,,0.358190029859543,0.27817490696907,,5.0,0.0,0.177748247981071,4.0,270.0,,1.0,,,,,,2.62199997901917,0.262188702821732,,0.0733043998479843,,0.234708055853844,423.070007324219,22.0,0.0544982254505157,116.180000305176,,0.339345902204514,,64.4645,0.0521887913346291,0.0,22.592321395874,,,0.0,0.210526315789474,22.0997619628906,1019.95385742188,31.2025985717773,1.34020686149597,2.0,,4.75505018234253,26.5383224487305,1.89999997615814,26.0,0.0,6.43786982248521,,7.87128496170044,0.0,1369.98657226562,5.99172973632812,1149.09899902344,0.370790809392929,10.751633644104,27.8153190612793,3.75,116.18,,6.0,4.71259737014771,,,,3.03443813323975,1116.689453125,0.0,2.0730562210083,16.0016937255859,30.9043445587158,2.0,1.26126754283905,0.0,,18.0,0.0,23.6989002227783,13.8336563110352,
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,421.065673828125,779.215515136719,4.0,0.446221172809601,11.9933195114136,527.88623046875,41.4836692810059,19.9589176177979,9.6077947616577,0.100000001490116,3.0496,0.0,64.5562210083008,0.0,1.44834876060486,4.0,1.33704519271851,1.69379997253418,0.229445099830627,129.180114746094,0.0,1.24900186061859,5.53189325332642,4.0,0.677458524703979,3.0,58.5437355041504,3.34162521362305,0.0,0.849323630332947,0.287030309438705,200.471496582031,0.0321121886372566,-0.150323867797852,1.0,0.153807818889618,0.00506332656368613,3.62239933013916,-251.329299926758,0.0119398981332779,0.0,4.27267599105835,-21.524751663208,12.4214773178101,3.0,4.8503532409668,0.90580815076828,-0.0134408306330442,6.58292675018311,3.0,0.813982486724854,5.21172666549683,0.527584314346313,0.0,0.0,1.58288669586182,0.0,0.183091893792152,3.29178237915039,0.908560276031494,1.98856115341187,7.31985712051392,5.90230369567871,1.23212742805481,1.0,4.25,3.77033662796021,8.7494764328003,0.733323395252228,0.192921474575996,20.9726390838623,8.0,0.0,0.439376950263977,4.0,377.0,17.4083251953125,2.0,261.707946777344,328.100891113281,0.322541445493698,0.5514235496521,12.4052095413208,2.06800007820129,0.0,0.964483261108398,0.0,-0.404367297887802,0.16666667163372,1301.03002929688,30.0,0.0555555559694767,23.5499992370605,-0.0346314795315266,0.19245009124279,0.09419184923172,84.9705,0.0526229776442051,0.0,21.4944458007812,2.59983062744141,0.372536987066269,0.0,0.19047619047619,22.3292026519775,1458.62084960938,30.3289241790771,1.52578341960907,3.0,124.600486755371,8.69190216064453,31.9931087493896,3.0,40.0,0.0,7.31985731272295,-156.210494995117,8.69686985015869,0.0,1950.19226074219,7.00575113296509,1920.34289550781,0.52578341960907,15.6241292953491,25.660737991333,4.25,23.55,-13.3784332275391,0.0,5.05976009368896,562.993408203125,0.0459876954555511,0.609081208705902,3.68780708312988,1499.51171875,0.0,2.66021800041199,15.9949197769165,46.2578582763672,0.0,2.01539397239685,2.0,0.123962968587875,16.0,0.0,92.0556030273438,26.7821407318115,220.594161987305
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,155.115966796875,103.402442932129,1.0,0.80521833896637,11.998706817627,53.2478523254395,33.6911239624023,8.61383152008057,6.81075191497803,0.0,1.464,2.0,1.81031179428101,0.0,0.0,0.0,0.0,1.51180005073547,0.5,4.68497085571289,0.0,0.0,5.09803342819214,0.0,0.514957427978516,4.0,0.0,0.0,2.0,0.176773384213448,0.0995760634541512,146.104995727539,0.0285963863134384,-0.0248940158635378,0.0,0.198054999113083,-0.0497880317270756,0.0,-50.1545867919922,0.0248940158635378,0.0,0.0,-25.0772933959961,3.68200039863586,0.0,0.0,1.0,0.0,2.10356736183167,0.0,0.0,1.13389337062836,0.5,0.0,0.0,1.81988334655762,0.0,0.0,0.642857134342194,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,36.4759864807129,0.0,0.110870480537415,2.48569512367249,0.0,0.0,0.0,1.0,14.0,1.37452507019043,0.0,46.7241859436035,16.0393695831299,0.485042601823807,5.43753528594971,2.59466671943665,1.74000000953674,0.0,0.395290672779083,0.0,-0.166504293680191,0.0,37.0200004577637,1.0,0.0,0.0,-0.0832521468400955,0.0,0.0,21.44,0.0,0.0,19.4255065917969,0.715879559516907,0.164730563759804,0.0,0.333333333333333,6.90347480773926,115.754745483398,5.90347480773926,0.0,0.0,44.0098915100098,1.0,8.71275329589844,1.46000003814697,8.0,0.0,3.0,-15.1076135635376,1.0,0.0,69.4671401977539,0.5,26.0635776519775,0.0,0.0,0.0,4.0,0.0,-7.5538067817688,0.0,0.0,301.220977783203,0.159026205539703,0.514665007591248,0.0,0.0,2.0,0.0,34.9701538085938,10.5471715927124,0.0,0.0,0.0,0.287999719381332,0.0,0.0,20.6555995941162,5.21282815933228,9.01097106933594
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,199.919799804688,819.458129882812,6.0,0.486988753080368,11.9963550567627,411.850555419922,87.244400024414,30.0952663421631,8.50413036346436,0.0,-6.879,0.0,16.2744293212891,0.0,0.323773354291916,0.0,0.44395050406456,-1.31159996986389,0.160442620515823,33.6438331604004,3.0,0.307429105043411,3.88559365272522,0.0,0.502588868141174,13.0,307.263000488281,0.75,3.0,1.03537273406982,0.722767889499664,197.860198974609,0.0756580680608749,-0.352232396602631,3.0,0.132578030228615,-0.24138905107975,1.06066012382507,-407.607604980469,0.63241720199585,3.0,1.9112309217453,-57.1491355895996,6.6349196434021,3.0,1.74740028381348,0.227555453777313,-0.122904643416405,3.29253625869751,6.0,0.351763039827347,2.32637763023376,0.478167504072189,0.0,0.0,1.43627154827118,0.0,0.0,1.07660162448883,0.0,0.741566359996796,6.45333337783813,0.0,0.286930650472641,3.0,8.33333301544189,0.0,4.37274694442749,0.122729115188122,0.292727530002594,7.31548929214478,0.0,0.0,0.0,6.0,114.0,3.3862452507019,0.0,79.5240936279297,163.825912475586,0.497411131858826,1.17160141468048,11.9712944030762,-1.79100000858307,0.0,1.02085626125336,0.0,-1.0247061252594,0.0,285.070007324219,12.0,0.0,115.139999389648,-0.143670201301575,0.0,0.772444546222687,34.7782,0.0,0.0,18.0068016052246,2.90838766098022,0.0971652939915657,0.0,0.5,14.4911079406738,467.885620117188,19.8145141601562,1.42886900901794,7.0,78.7048263549805,1.5,15.3207960128784,1.35000002384186,22.0,0.0,6.45333333333333,-162.138153076172,5.75467252731323,0.0,549.9990234375,2.41421365737915,473.473083496094,0.0,4.32674884796143,18.9851036071777,8.33333333333333,124.83,-22.7327823638916,0.0,2.28867506980896,90.5170059204102,0.139547243714333,0.471115291118622,1.15470051765442,470.404693603516,0.0,1.15470051765442,16.0007858276367,22.4731369018555,0.0,0.0,1.0,0.397565692663193,3.0,0.0,38.2419013977051,14.6928634643555,2.05960035324097
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,175.136001586914,324.032775878906,5.0,0.390939056873322,,164.310653686523,35.9842529296875,11.7263307571411,,1.0,0.229,0.0,10.4431705474854,0.0,0.220595866441727,1.0,0.213745668530464,0.234099999070168,0.293685853481293,21.8892936706543,0.0,0.134336724877357,,0.0,0.507080376148224,11.0,32.2209587097168,0.0,1.0,0.475737154483795,0.177179396152496,170.245162963867,0.0339518524706364,-0.0908701494336128,3.0,0.211747899651527,0.0677378922700882,1.53812456130981,-159.722122192383,-0.172220125794411,0.0,2.42094039916992,-24.2579212188721,5.77349233627319,7.0,1.75395786762238,0.90670895576477,0.143867969512939,2.73198962211609,5.0,0.133956387639046,1.48786413669586,0.409064084291458,0.0,0.81649661064148,1.35649502277374,0.0,0.0186339002102613,0.77624100446701,0.0,0.390444695949554,5.625,1.0,0.114011950790882,1.0,3.78698229789734,0.333333343267441,7.81073522567749,0.0433012694120407,,6.1584324836731,0.0,0.0,0.0,5.0,92.0,3.74912762641907,0.0,60.4886779785156,56.7498054504395,0.492919653654099,0.0399551130831242,4.05005407333374,0.737999975681305,0.0,1.00264084339142,0.0,-0.462451756000519,0.0,179.080001831055,13.0,0.0,102.690002441406,-0.0702352151274681,0.0,0.0932910144329071,38.1994,0.0,0.333333343267441,15.1233472824097,1.4066641330719,0.206584632396698,2.14913988113403,0.5,13.0451154708862,345.379577636719,16.3733749389648,0.705118358135223,3.0,58.7994728088379,0.0,17.4289970397949,0.910000026226044,18.0,0.0,5.625,-55.1650161743164,4.08207893371582,1.0,390.869873046875,2.80262804031372,366.9111328125,0.232307806611061,0.5,17.5344753265381,3.78698224852071,114.37,-8.37822914123535,0.0,2.20025706291199,313.160217285156,0.162807807326317,0.556491911411285,0.524377405643463,271.948516845703,0.0,0.310301214456558,,17.853551864624,0.0,0.0,1.0,0.228412687778473,9.0,1.0,30.2331008911133,9.8664493560791,4.89083814620972
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,304.399383544922,377.474426269531,0.0,0.558859646320343,11.8500003814697,239.895553588867,23.3601741790771,15.1707239151001,11.7756671905518,0.0,5.763,0.0,43.0782890319824,0.0,1.8180285692215,2.0,2.85303997993469,3.9293999671936,0.0776126235723495,65.9555435180664,0.0,4.01821756362915,7.16275787353516,2.0,0.635527968406677,0.0,0.0,13.8563365936279,0.0,0.500856280326843,0.0029164245352149,174.57145690918,0.0316735841333866,-0.00094164244364947,0.0,0.0791637524962425,-8.28950287541375e-05,3.75943374633789,-137.578857421875,-3.76299794879742e-06,0.0,6.94593858718872,-8.18945121765137,11.7735023498535,0.0,11.3322248458862,1.0,-0.00137532560620457,7.06538391113281,0.0,0.684508442878723,5.50484275817871,0.27043491601944,0.0,0.0,1.32164394855499,0.0,0.220477163791656,4.44310855865479,0.200000002980232,3.40493202209473,5.32525968551636,4.46757888793945,2.54271554946899,0.0,2.11764717102051,6.1032543182373,1.12277364730835,1.46913778781891,0.118216030299664,13.8104867935181,10.0,0.0,0.938762664794922,0.0,308.0,9.26795196533203,8.0,145.798431396484,114.902976989746,0.364472001791,0.984210550785065,7.26633453369141,6.29199981689453,0.0,0.226673692464828,0.0,-0.287238478660583,0.259259253740311,1141.0,39.0,0.0920138880610466,0.0,-0.0170980151742697,0.520005404949188,0.0,88.434,0.168719559907913,0.0,20.0,4.31586122512817,0.253310590982437,0.0,0.0,23.0,2094.28271484375,34.0,1.20700895786285,0.0,83.6146392822266,12.06662940979,39.0,3.66000008583069,36.0,0.0,5.32525951557093,-65.8962631225586,8.857346534729,0.0,3156.94799804688,8.33545684814453,3470.3359375,0.514171063899994,25.0513782501221,35.0,2.11764705882353,0.0,-3.92250823974609,0.0,7.50798368453979,478.970855712891,0.0164131559431553,0.492349356412888,6.59187889099121,2862.78344726562,0.0,4.50951337814331,12.1502704620361,45.8686866760254,0.0,3.43521308898926,0.0,0.312506079673767,18.0,0.0,94.1108016967773,17.4913120269775,129.827926635742
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,219.722503662109,492.914306640625,2.0,0.482386261224747,11.9989995956421,239.653472900391,50.8748817443848,20.9062061309814,10.4095087051392,0.0,2.6541,0.0,20.2120552062988,0.0,0.907746195793152,0.0,1.20815372467041,0.546999990940094,0.259665191173553,41.2720642089844,0.0,1.13007295131683,3.581618309021,2.0,0.486197024583817,2.0,41.7635459899902,2.18224716186523,1.0,0.530299842357635,0.160057216882706,232.198196411133,0.0462607853114605,-0.0828894302248955,2.0,0.173182725906372,0.0397389568388462,2.33241391181946,-253.260833740234,-0.0335560068488121,0.0,2.94782185554504,-29.9686737060547,8.58231353759766,3.0,3.15315866470337,0.907586574554443,0.0131756281480193,5.37411880493164,2.0,0.463183611631393,4.21595048904419,0.355874508619308,0.0,0.125,1.3461104631424,0.0,0.0464432910084724,3.11246466636658,0.0,2.25085806846619,4.88842964172363,0.0,1.30064594745636,1.0,2.76543211936951,0.0,9.83503341674805,0.736411273479462,0.175446391105652,10.1174192428589,4.0,0.0,0.419602483510971,2.0,217.0,7.66747045516968,1.0,99.2971420288086,108.304359436035,0.513802945613861,7.12978267669678,9.44794750213623,2.81800007820129,0.117851130664349,0.954017579555511,0.125,-0.560409903526306,0.269225835800171,415.059997558594,19.0,0.152777776122093,,-0.0663140118122101,0.260491460561752,0.0924134477972984,58.7824,0.131878897547722,0.0,23.7566547393799,1.49593138694763,0.318386316299438,0.16666667163372,0.125,21.1112442016602,1102.6318359375,30.3600959777832,1.12200844287872,2.0,104.935165405273,4.25141477584839,22.9952640533447,1.78999996185303,24.0,0.0,4.88842975206612,-114.453811645508,6.59718084335327,1.0,1476.61975097656,5.16134738922119,1182.59765625,0.25,9.28654956817627,20.3326797485352,2.76543209876543,113.7,-13.5434637069702,1.0,3.96232509613037,410.157135009766,0.0942945554852486,0.50784969329834,2.77571749687195,905.28173828125,0.0,1.86828088760376,31.9720726013184,29.6451377868652,1.0,1.28930222988129,0.0,0.147857010364532,9.0,0.0,27.4890995025635,14.0348634719849,-12.4756898880005
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,209.693710327148,271.993743896484,1.0,0.494607627391815,11.8500003814697,152.341125488281,32.2011451721191,12.9698791503906,8.2379035949707,0.0,2.0086,0.0,11.6030139923096,0.0,0.607304692268372,1.0,0.487679213285446,-0.154499992728233,0.415920585393906,19.7681121826172,0.0,0.521502315998077,3.59801554679871,3.0,0.5600905418396,2.0,18.3488655090332,1.65096366405487,0.0,0.40690216422081,0.0742227435112,164.698806762695,0.0346424616873264,-0.00237060966901481,2.0,0.176108047366142,-0.00794222764670849,2.12630128860474,-119.652626037598,-0.027372021228075,0.0,2.02068448066711,-19.2312660217285,6.07311105728149,3.0,2.72215032577515,0.950990319252014,-0.0208770800381899,3.11546421051025,1.0,0.33947429060936,2.29800081253052,0.125289335846901,0.0,0.25,1.13279497623444,0.0,0.0605351217091084,1.47363948822021,0.0,0.74143785238266,3.59999990463257,1.14471423625946,0.479971617460251,0.0,2.21453285217285,1.5,7.6316704750061,0.19537553191185,0.255158215761185,7.16719150543213,3.0,0.0,0.0402412042021751,1.0,99.0,4.78676509857178,1.0,78.5077590942383,57.0353813171387,0.4399094581604,1.09659540653229,4.85582590103149,1.76499998569489,0.0,0.0910610258579254,0.0,-0.319591373205185,0.0680413842201233,251.039993286133,14.0,0.0240562614053488,60.1599998474121,-0.0513665862381458,0.175366476178169,0.049009695649147,44.4134,0.0487034358084202,0.0,13.2689142227173,2.28936553001404,0.250903844833374,0.0,0.0909090909090909,12.439302444458,544.82275390625,17.1033935546875,0.971404492855072,1.0,61.6620063781738,1.65096366405487,16.159294128418,1.78999996185303,19.0,0.0,3.6,-44.7970504760742,4.7717170715332,0.0,703.052307128906,3.58154726028442,592.896484375,0.333333343267441,5.85380077362061,10.0207262039185,2.21453287197232,71.84,-7.20004272460938,0.0,2.19468545913696,356.043670654297,0.0127052590250969,0.512897968292236,1.74405467510223,282.961791992188,0.0,0.978095650672913,15.9959201812744,21.4583435058594,0.0,0.336287319660187,0.0,0.319422960281372,10.0,0.0,12.6099996566772,9.34165573120117,44.9949035644531
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,367.937377929688,1122.33801269531,4.0,0.438104838132858,11.9989995956421,711.071228027344,59.5692672729492,25.5071849822998,11.2671213150024,1.44224953651428,1.5041,0.0,43.8216705322266,0.0,1.90072429180145,3.0,2.96248936653137,-0.139400005340576,0.147143453359604,94.4256286621094,1.0,3.5044686794281,5.83389377593994,1.0,0.633562445640564,7.0,99.33447265625,3.30192732810974,1.0,1.22441494464874,0.556128084659576,212.806289672852,0.0439215898513794,-0.26501190662384,3.0,0.144197314977646,-0.235563352704048,3.97441077232361,-411.266815185547,0.53844028711319,1.0,7.6715350151062,-34.0620803833008,12.6292676925659,4.0,10.1045179367065,0.828952968120575,-0.272719651460648,7.39734792709351,7.0,1.08959853649139,6.01187753677368,0.325116276741028,0.0457007065415382,0.0,1.21246933937073,0.0,0.223632201552391,4.07824754714966,0.766309440135956,3.02610349655151,6.62993574142456,3.44248843193054,1.71308505535126,1.0,3.85484838485718,4.53883028030396,3.46133518218994,0.982962310314178,0.299504488706589,14.401065826416,5.0,0.0,0.510223686695099,4.0,327.0,10.5838136672974,0.0,213.677307128906,412.950103759766,0.366437554359436,0.0869777724146843,14.813136100769,-1.31099998950958,0.0641500279307365,1.4371794462204,0.0333333350718021,-0.708172678947449,0.368586242198944,1261.07995605469,33.0,0.143923744559288,,-0.0586525239050388,0.610585689544678,0.171047031879425,78.7584,0.203078404068947,0.0,31.3055934906006,2.38007211685181,0.301199525594711,0.0,0.181818181818182,33.1943588256836,1802.03894042969,41.1467437744141,2.76260161399841,7.0,123.585906982422,5.69588470458984,41.4881706237793,2.00999999046326,40.0,0.353553384542465,6.62993572084481,-238.840591430664,9.8722095489502,0.0,2631.900390625,7.04340839385986,2558.64990234375,0.501834213733673,7.12982368469238,42.8203430175781,3.85484830458061,95.75,-19.7813377380371,2.0,6.43138837814331,481.4091796875,0.0997967422008514,0.449248194694519,4.14934492111206,2387.869140625,0.0,2.7086546421051,31.9728298187256,44.9570655822754,1.0,1.67570495605469,3.0,0.165270552039146,10.0,0.0,82.6871032714844,32.8249320983887,155.131088256836
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,343.992492675781,1463.16748046875,12.0,0.452251464128494,11.9988422393799,653.223510742188,91.7286605834961,28.1879863739014,10.6298980712891,0.0,5.6195,0.0,61.1061058044434,3.0,4.32536792755127,0.0,2.17406964302063,5.15250015258789,0.148298472166061,133.337219238281,0.0,2.11522603034973,4.27224493026733,0.0,0.446444809436798,20.0,69.2646102905273,0.5,6.0,0.847775042057037,0.775110244750977,426.522644042969,0.0365833006799221,-0.584031879901886,1.0,0.239105775952339,0.415919959545135,2.914057970047,-809.943908691406,-0.225339785218239,0.0,2.76260256767273,-63.5406761169434,20.0626068115234,4.0,3.4160749912262,0.910106122493744,-0.120746485888958,11.9793787002563,4.0,1.88350570201874,9.83447360992432,0.435365796089172,0.0186432246118784,0.0,1.39840829372406,1.5,0.0,8.80783653259277,0.0,2.1695032119751,10.6875,0.0,1.75757551193237,0.0,9.5625,0.0,0.684186279773712,1.14420306682587,0.454091250896454,14.846640586853,0.0,0.0,0.567844867706299,12.0,287.0,8.35493564605713,0.0,265.051422119141,503.318634033203,0.553555190563202,5.52343130111694,21.7192707061768,5.55000019073486,0.0,1.33085215091705,0.0,-1.05117201805115,0.0,776.109985351562,24.0,0.0,54.5699996948242,-0.082465186715126,0.0,0.0898938924074173,104.9895,0.0,0.0,288.296844482422,5.16085243225098,0.172061935067177,0.0,0.631578947368421,63.6533355712891,1414.1875,85.2536849975586,1.79280209541321,4.0,328.642150878906,3.18856120109558,203.039840698242,1.24000000953674,35.0,0.176776692271233,10.6875,-624.074096679688,7.96694564819336,0.0,1564.35595703125,5.81284093856812,1445.25231933594,0.0,5.5027928352356,100.779823303223,9.5625,54.57,-48.9590530395508,3.0,2.77195644378662,701.250549316406,0.0896399542689323,0.510791063308716,2.52378296852112,1380.51721191406,6.0,1.60339784622192,78.9233703613281,50.9798965454102,0.0,0.732962906360626,0.0,0.347610801458359,5.0,0.0,101.070198059082,38.324104309082,-82.530158996582
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,270.06591796875,1080.26306152344,7.0,0.342664361000061,11.8500003814697,574.088806152344,84.0653762817383,30.8646488189697,9.7864465713501,0.0,1.789,0.0,30.0440578460693,2.0,0.596261382102966,0.0,0.661472856998444,1.86329996585846,0.153296291828156,65.5487442016602,0.0,0.678584933280945,4.29689455032349,1.0,0.531434297561646,11.0,225.023513793945,1.94416129589081,2.0,1.1296888589859,0.51091593503952,238.1171875,0.0607352890074253,-0.420172512531281,0.0,0.129555895924568,0.238688826560974,1.52015936374664,-506.174224853516,-0.103510238230228,2.0,1.80274939537048,-53.2007293701172,9.0892391204834,6.0,2.38158059120178,0.557199954986572,0.146987944841385,4.94866752624512,6.0,0.331849694252014,3.33992052078247,0.435867935419083,0.0,0.0,1.21388781070709,1.15470051765442,0.0481125228106976,2.11344957351685,0.0,1.32482039928436,8.16326522827148,0.0,0.859748303890228,2.0,6.47933864593506,0.0,6.32153940200806,0.396211087703705,0.276499420404434,10.2193574905396,5.0,0.0,0.196899726986885,7.0,213.0,5.7752480506897,1.0,137.242950439453,291.742248535156,0.468565702438354,1.84975850582123,15.6848936080933,2.32599997520447,0.0,1.47418940067291,0.0,-0.996046900749207,0.102062076330185,689.059997558594,19.0,0.0320750139653683,106.620002746582,-0.104688107967377,0.0589255653321743,0.44280007481575,61.798,0.0185185186564922,0.0,20.8178520202637,2.96991968154907,0.173846229910851,0.0,0.411764705882353,19.3249225616455,889.7373046875,25.4269866943359,1.14982986450195,6.0,121.007133483887,8.56995296478271,21.3249225616455,2.00999999046326,31.0,0.0,8.16326530612245,-257.229187011719,7.10056400299072,0.0,1095.99645996094,4.54611206054688,1047.97192382812,0.0833333358168602,9.42196369171143,21.0993919372559,6.47933884297521,106.62,-27.0357131958008,0.0,3.31613230705261,283.159606933594,0.144254609942436,0.435355514287949,2.74084258079529,919.112365722656,0.0,1.70748269557953,15.9979295730591,34.1031036376953,0.0,1.04676640033722,0.0,0.290617078542709,6.0,0.0,61.6183013916016,19.1368980407715,31.9487457275391
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,239.734024047852,252.116683959961,2.0,0.543878674507141,11.9989995956421,168.951766967773,38.9233436584473,18.0604705810547,6.30200624465942,0.0,-0.3643,0.0,4.49800252914429,0.0,0.0,0.0,0.0,-0.29679998755455,0.384097784757614,10.177041053772,1.0,0.0,4.47300291061401,0.0,0.670133233070374,5.0,56.9020957946777,0.0,1.0,0.472274154424667,0.0308170355856419,118.006828308105,0.0504847876727581,-0.0133566269651055,0.0,0.20003280043602,-0.00259791756980121,0.0,-83.164924621582,0.00047824697685428,0.0,0.0,-20.8628730773926,3.06891417503357,2.0,0.0,0.840940475463867,6.77801217534579e-05,1.45872509479523,2.0,0.0,0.696923434734344,0.469315350055695,0.0,0.0,1.54705941677094,0.0,0.0,0.262188702821732,0.0,0.0833333358168602,4.0,1.41421353816986,0.0,0.0,4.0,0.0,15.2946529388428,0.0,0.0279659405350685,4.311607837677,0.0,0.0,0.0,2.0,24.0,2.93978977203369,0.0,85.7626495361328,60.4409446716309,0.329866796731949,4.02244806289673,6.46096801757812,-0.174999997019768,0.0,0.612934350967407,0.0,-0.232472538948059,0.0,124.019996643066,2.0,0.0,38.0499992370605,-0.0583183988928795,0.0,0.159059554338455,22.3871,0.0,0.0,5.71997594833374,0.758883714675903,0.261373579502106,0.0,0.5,4.52617311477661,128.096176147461,3.33237051963806,0.0,2.0,42.2158622741699,1.0,2.33237051963806,1.57000005245209,13.0,0.0,4.0,-29.7514896392822,1.35355341434479,1.0,93.1795883178711,0.70710676908493,54.686637878418,0.0,0.0,1.16618525981903,4.0,38.05,-7.46350193023682,0.0,0.353553384542465,300.838745117188,0.14215911924839,0.533865392208099,0.0,22.188009262085,0.0,0.0,14.1130771636963,12.8143444061279,0.0,0.0,0.0,0.176009446382523,2.0,0.0,23.4435005187988,7.42565584182739,121.727195739746
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,278.602020263672,489.204254150391,2.0,0.355941832065582,11.8500003814697,282.36474609375,44.4376487731934,20.9092559814453,8.57056617736816,0.0,3.7145,1.0,23.6200904846191,1.0,0.554505228996277,0.0,0.540796756744385,0.931100010871887,0.305756390094757,48.3112297058105,0.0,0.602014720439911,5.53903722763062,4.0,0.577191889286041,0.0,35.8309860229492,1.53261888027191,0.0,0.584987282752991,0.158145248889923,204.083236694336,0.0433186143636703,-0.0615888610482216,0.0,0.122446238994598,-0.013026176020503,1.62954914569855,-206.839508056641,-0.0063239554874599,0.0,1.96420383453369,-23.5283946990967,8.73829460144043,2.0,2.76322031021118,0.925767421722412,-0.0619644075632095,4.9066047668457,2.0,0.421290040016174,3.56145358085632,0.291522711515427,0.0,0.0,1.19295966625214,0.0,0.0,2.18141603469849,0.0,1.30057799816132,5.36507940292358,0.0,0.918176889419556,0.0,3.5,0.0,4.32767486572266,0.361859768629074,0.118355363607407,12.1907396316528,8.0,0.0,0.180626302957535,2.0,240.0,9.94125938415527,0.0,134.477096557617,136.293304443359,0.422808080911636,3.62974071502686,10.0925903320312,1.82599997520447,0.0,1.03748369216919,0.0,-0.428518384695053,0.16666667163372,466.029998779297,18.0,0.0555555559694767,35.25,-0.0487447939813137,0.284517794847488,0.0742326080799103,62.3804,0.0702150091528893,0.0,23.8472099304199,1.21199631690979,0.361607253551483,0.0,0.125,18.7821063995361,963.750732421875,26.5642127990723,0.98559856414795,1.0,98.5079727172852,8.69190216064453,23.5642127990723,2.45000004768372,25.0,0.0,5.36507936507936,-99.8383865356445,6.48749780654907,0.0,1225.615234375,4.93752384185791,1046.67150878906,0.0,12.3619976043701,14.7821063995361,3.5,35.25,-11.3568086624146,0.0,3.60103964805603,446.854278564453,0.0851042419672012,0.545495092868805,3.21497464179993,718.500915527344,1.0,1.65425360202789,34.9688529968262,31.869930267334,0.0,1.06531405448914,0.0,0.099419429898262,14.0,0.0,70.4521026611328,12.6080703735352,74.518798828125
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,170.029479980469,1129.8271484375,5.0,0.418011456727982,11.9974088668823,330.862731933594,86.375473022461,20.5465145111084,9.57289028167725,0.0,3.946,1.0,43.0456657409668,1.0,1.24337410926819,0.0,1.37565720081329,-0.986199975013733,0.168365985155106,87.566291809082,1.0,1.51420867443085,3.6125431060791,6.0,0.292843669652939,3.0,134.734146118164,6.48384094238281,0.0,0.569848597049713,0.671149611473083,410.585693359375,0.0353874899446964,-0.316678464412689,3.0,0.214147239923477,0.0776693597435951,5.11621618270874,-798.964477539062,0.0330509319901466,1.0,6.55718564987183,-65.8289566040039,12.2593088150024,4.0,9.29257202148438,0.767945885658264,-0.3865966796875,6.53469562530518,3.0,0.727733850479126,4.89344024658203,0.330795645713806,0.0134987309575081,0.0,1.30537033081055,0.730296730995178,0.116858467459679,3.17750811576843,0.0,2.01516962051392,8.13148307800293,0.0,1.30798602104187,1.0,5.25,0.0,5.87851285934448,0.613401293754578,0.416929841041565,15.5255422592163,6.0,0.0,0.331163734197617,5.0,465.0,12.189248085022,2.0,98.721694946289,192.103927612305,0.707156360149384,0.0,11.9296178817749,-3.09400010108948,0.0,1.03255879878998,0.0,-1.37606537342072,0.136082768440247,472.100006103516,38.0,0.0481125228106976,80.6699981689453,-0.113377943634987,0.276854544878006,0.232054114341736,76.809,0.0817336365580559,0.0,40.4512176513672,2.30373597145081,0.338831961154938,0.0,0.2,31.2985782623291,1424.49877929688,51.6930084228516,3.05568814277649,2.0,238.392288208008,4.52188587188721,52.8098297119141,1.89999997615814,31.0,0.288675129413605,8.13148283418554,-463.890869140625,11.3438882827759,0.0,1982.07556152344,7.9840874671936,2007.41613769531,0.878584921360016,14.4383792877197,49.9362373352051,5.25,95.18,-38.2212905883789,0.0,6.15186405181885,445.881042480469,0.06650710105896,0.556563258171082,5.14406204223633,1684.88427734375,4.0,3.12564563751221,34.9688529968262,38.2685508728027,0.0,2.19868588447571,0.0,0.148383602499962,19.0,0.0,39.0512008666992,15.8114490509033,-240.556228637695
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,144.60090637207,42.6255874633789,0.0,0.576102435588837,11.998706817627,19.0484809875488,21.3127937316895,9.52424049377441,6.08241701126099,0.0,1.3824,2.0,2.41433456560358e-10,0.0,0.0,0.0,0.0,0.971199989318848,0.5,2.52377438545227,0.0,0.0,4.83736896514893,0.0,0.446878999471664,4.0,0.0,0.0,0.0,0.0588680058717728,0.0173531658947468,178.978622436523,0.0294340029358864,-0.0043382914736867,0.0,0.5,-0.00867658294737339,0.0,-23.5771083831787,0.0043382914736867,0.0,0.0,-11.7885541915894,3.26778674125671,0.0,0.0,1.0,0.0,1.38389337062836,0.0,0.0,0.566946685314178,8407956848640.0,0.0,0.0,8407956848640.0,0.0,0.0,0.321428567171097,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,42.0889625549316,0.0,0.128251567482948,2.52377438545227,0.0,0.0,0.0,0.0,14.0,2.52377438545227,0.0,46.7898902893066,6.16369867324829,0.553120970726013,36.1973991394043,3.08184933662415,1.98599994182587,0.0,9.86016296996603e-17,0.0,-0.072863407433033,0.0,3.01999998092651,1.0,0.0,0.0,-0.0364317037165165,0.0,0.0,19.482,0.0,0.0,19.4255065917969,9.56635465287903e-11,0.5,0.0,0.0,6.90347480773926,95.7451095581055,5.90347480773926,0.0,0.0,57.913818359375,1.0,8.71275329589844,1.46000003814697,4.0,0.0,3.0,-7.62906932830811,1.0,0.0,58.8698501586914,0.5,23.4958324432373,0.0,0.0,0.0,4.0,0.0,-3.81453466415405,0.0,0.0,323.579528808594,3.90691167594188e-17,0.576102495193481,0.0,0.0,2.0,0.0,34.9701538085938,7.88000011444092,0.0,0.0,0.0,3.7904953481549e-11,2.0,0.0,20.1837997436523,0.839999973773956,-34.3777275085449
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,172.605346679688,372.745574951172,4.0,0.410841792821884,11.9988565444946,185.520034790039,52.9962921142578,15.792332649231,11.2255029678345,0.0,0.7472,0.0,7.24476337432861,0.0,2.5574369430542,0.0,3.27932834625244,0.533599972724915,0.367468804121017,15.6073265075684,0.0,0.0,5.10343742370605,0.0,0.497712224721909,9.0,92.450424194336,0.0,4.0,0.534952044487,0.238225370645523,174.192138671875,0.0455376207828522,-0.0544596798717976,0.0,0.195151627063751,0.0673163533210754,2.12132024765015,-187.225540161133,-0.313291847705841,2.0,2.62132024765015,-37.2039604187012,8.15077590942383,2.0,0.0,0.733416676521301,0.181322500109673,4.82412958145142,2.0,0.70710676908493,3.20495796203613,0.508149802684784,0.125,0.0,1.31256568431854,0.0,0.0,3.6167619228363,0.0,1.89259576797485,3.92000007629395,0.0,0.0,0.0,2.0,0.0,10.0883502960205,0.0,0.0948595255613327,4.69278335571289,0.0,0.0,0.0,4.0,48.0,1.82116568088531,0.0,59.8591041564941,64.3378829956055,0.502287805080414,5.08560705184937,5.47674131393433,1.20200002193451,0.0,1.22022688388824,0.0,-0.539869964122772,0.0,252.039993286133,12.0,0.0,40.4599990844727,-0.107278630137444,0.0,0.266583293676376,44.1926,0.0,0.0,97.0651168823242,1.65139102935791,0.0410584472119808,0.0,0.5,19.9695358276367,622.653137207031,21.9695358276367,0.70710676908493,2.0,60.4093971252441,3.0,47.9086036682129,1.57000005245209,19.0,0.125,3.92,-64.9293518066406,2.91421365737915,0.0,749.134826660156,3.0,653.450317382812,0.0,0.0,81.4804611206055,2.0,40.46,-12.9022397994995,0.0,1.5,254.347076416016,0.260021984577179,0.39357402920723,0.0,225.708770751953,2.0,0.0,78.91943359375,23.1719303131104,0.0,0.0,0.0,0.351900100708008,0.0,0.0,43.7966995239258,13.5120697021484,-1.58679068088531
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,238.201766967773,156.650848388672,3.0,0.448340654373169,11.9989995956421,113.154067993164,23.4755573272705,11.0602903366089,6.83800363540649,0.0,1.3404,0.0,5.94615840911865,1.0,0.16666667163372,2.0,0.0745356008410454,-1.46490001678467,0.455862015485764,12.5942001342773,0.0,0.0304290316998959,2.50732326507568,0.0,0.722332954406738,7.0,23.8652877807617,0.0,1.0,0.343133091926575,0.0988028720021248,91.5655136108398,0.0335396826267242,-0.0633709132671356,1.0,0.215010657906532,0.0365481041371822,0.288675129413605,-43.4967803955078,-0.0186936315149069,0.0,0.20412415266037,-12.4152679443359,4.54816722869873,3.0,0.20412415266037,0.927629888057709,-0.00326011050492525,2.21677231788635,1.0,0.40824830532074,1.76414859294891,0.347877025604248,0.0,0.0,1.16985428333282,0.5,0.0,0.460573554039001,0.5,0.179500222206116,4.16666650772095,1.0,0.0608580633997917,0.0,6.0,2.0,10.8792791366577,0.0,0.229499146342278,4.70583772659302,0.0,0.0,0.0,3.0,47.0,2.86954522132874,0.0,78.551155090332,37.314510345459,0.277667075395584,10.9870376586914,3.64732193946838,1.92999994754791,0.0,0.510519742965698,0.0,-0.131901443004608,0.0,183.029998779297,4.0,0.0,38.6599998474121,-0.0376485735177994,0.0,0.0723700895905495,26.585,0.0,0.0,8.90892601013184,1.32577300071716,0.207338079810143,0.0,0.5,7.43902397155762,170.179931640625,7.27274608612061,0.40824830532074,0.0,30.1953105926514,0.0,5.16246128082275,1.57000005245209,16.0,0.0,4.16666666666667,-14.3438148498535,2.53607535362244,0.0,160.31867980957,1.13502776622772,91.6969985961914,0.0,1.0,3.66446256637573,6.0,38.66,-4.09414911270142,0.0,0.61237245798111,305.902008056641,0.108486473560333,0.373636603355408,0.40824830532074,56.0203437805176,0.0,0.0,16.0168704986572,15.7451372146606,0.0,0.0,0.0,0.281729429960251,3.0,1.0,25.7915000915527,11.3928632736206,146.636260986328
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,198.303421020508,119.377227783203,1.0,0.511166751384735,11.9985990524292,73.2003479003906,23.8827571868896,8.5372085571289,7.40600967407227,0.0,1.8013,1.0,4.06790971755981,0.0,0.283473342657089,1.0,0.0,1.90980005264282,0.456997215747833,8.85593891143799,1.0,0.0,5.32911539077759,0.0,0.613185226917267,5.0,0.0,0.0,1.0,0.22634693980217,0.0495115518569946,125.095474243164,0.0263983849436045,-0.0277536027133465,0.0,0.188508883118629,0.00625614169985056,0.40824830532074,-46.1768760681152,-0.00325831468217075,0.0,0.0,-15.3455495834351,4.0481071472168,0.0,0.0,1.0,0.0,2.00889039039612,0.0,0.25,1.35799860954285,0.311513513326645,0.0,0.0,1.42122256755829,0.0,0.0,0.684365212917328,0.5,0.0,2.25,1.0,0.0,1.0,4.0,2.0,30.7813892364502,0.0,0.112629309296608,3.73110938072205,0.0,0.0,0.0,1.0,19.0,1.77258658409119,1.0,64.131103515625,23.6729106903076,0.386814773082733,0.675831913948059,2.7609236240387,1.24100005626678,0.0,0.377020210027695,0.0,-0.142786130309105,0.0,101.01000213623,2.0,0.0,0.0,-0.047450840473175,0.0,0.0,25.534,0.0,0.0,12.7127532958984,1.58150267601013,0.106312230229378,0.0,0.25,5.95173740386963,177.395156860352,5.95173740386963,0.40824830532074,0.0,40.4557342529297,0.0,5.90347480773926,1.78999996185303,12.0,0.0,2.25,-14.9335498809814,1.80209517478943,0.0,155.535827636719,0.81649661064148,61.1233901977539,0.0,1.0,0.0,4.0,0.0,-4.96273374557495,0.0,0.0,323.398895263672,0.101047746837139,0.598542273044586,0.0,0.0,1.0,0.0,34.9693794250488,13.8875513076782,0.0,0.0,0.0,0.423869282007217,2.0,0.0,24.7569999694824,8.07244873046875,73.2079467773438
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,146.959259033203,137.293426513672,1.0,0.435508906841278,11.9989070892334,78.6461029052734,37.2192840576172,12.8052835464478,7.22680854797363,0.0,0.3736,0.0,2.00600385665894,0.0,0.0,0.0,0.0,0.451700001955032,0.736854016780853,5.03594636917114,0.0,0.0,4.10249853134155,0.0,0.57283228635788,4.0,67.0622329711914,0.0,2.0,0.306554555892944,0.126469030976295,109.589225769043,0.0499137006700039,-0.0336287319660187,0.0,0.392007440328598,-0.0576647855341434,0.0,-58.6473159790039,0.0280589982867241,1.0,0.0,-24.4139995574951,3.82538819313049,1.0,0.0,0.738598167896271,0.0,2.20495796203613,1.0,0.0,1.20558726787567,0.355960100889206,0.0,0.0,1.54264152050018,0.0,0.0,0.439155042171478,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,26.1050491333008,0.0,0.104870960116386,2.54946899414062,0.0,0.0,0.0,1.0,14.0,1.26020205020905,0.0,37.7021713256836,20.1765384674072,0.42716771364212,12.4009714126587,3.28517603874207,0.603999972343445,0.0,0.459471136331558,0.0,-0.228601291775703,0.0,52.0200004577637,1.0,0.0,20.2299995422363,-0.0951633006334305,0.0,0.261401802301407,20.8798,0.0,0.0,48.0325584411621,0.82979565858841,0.120724886655807,0.0,0.333333333333333,8.98476791381836,109.268714904785,7.9847674369812,0.0,1.0,28.1149482727051,1.0,8.86197566986084,1.46000003814697,9.0,0.0,3.0,-15.0458793640137,1.0,0.0,64.3463668823242,0.5,24.1673145294189,0.0,0.0,0.0,4.0,20.23,-6.26337432861328,0.0,0.0,189.486236572266,0.180222287774086,0.751172482967377,0.0,0.0,1.0,0.0,78.9185180664062,10.7059650421143,0.0,0.0,0.0,0.325477868318558,0.0,0.0,20.5881004333496,6.75603485107422,37.3700294494629
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,119.572158813477,1092.31274414062,2.0,0.408096432685852,11.9985370635986,243.226989746094,99.506736755371,24.1307487487793,15.1798362731934,0.0,0.5641,6.0,17.1951522827148,0.0,8.7282886505127,0.0,14.6585521697998,2.4423999786377,0.162827834486961,36.7535667419434,2.0,22.8885707855225,5.2109375,0.0,0.222671568393707,3.0,207.5126953125,7.18623638153076,0.0,0.452946037054062,0.657990097999573,417.416717529297,0.0449371449649334,-0.121664300560951,2.0,0.13060587644577,0.114036560058594,9.0721492767334,-849.085754394531,-0.171507894992828,2.0,16.669075012207,-75.3759918212891,13.168984413147,2.0,29.0289497375488,0.613562405109406,-0.719654262065887,6.99517583847046,4.0,2.56434440612793,7.53335857391357,0.355142861604691,0.324377715587616,0.0,1.14368546009064,0.0,2.61752843856812,7.72673320770264,0.0,5.53736019134521,4.01388883590698,0.0,3.75348925590515,4.0,1.36979782581329,0.0,3.46395230293274,2.00239324569702,0.267359584569931,7.37994337081909,0.0,0.0,0.71689248085022,2.0,188.0,3.11275792121887,0.0,64.2089233398438,130.610198974609,0.777328431606293,0.443596869707108,12.9579439163208,1.2849999666214,0.0833333358168602,1.3337299823761,0.0729166641831398,-1.58119797706604,0.588782012462616,234.100006103516,46.0,0.54183828830719,74.5999984741211,-0.140367865562439,2.0444324016571,0.386437594890594,68.704,1.89923989772797,0.0,68.374397277832,2.93345546722412,0.0663396120071411,0.0,0.1,33.0387916564941,2755.24291992188,73.9143829345703,3.01980042457581,4.0,224.148147583008,0.0,145.584228515625,1.35000002384186,23.0,0.291666656732559,4.01388888888889,-455.949615478516,9.30733489990234,0.0,4812.90283203125,8.54344654083252,4915.38671875,2.50982856750488,0.0,129.548065185547,1.36979785969084,80.26,-40.4760665893555,1.0,7.15808343887329,329.476196289062,0.180723607540131,0.380446195602417,5.76642847061157,2932.30615234375,6.0,3.09830212593079,34.9739608764648,34.7951736450195,0.0,1.31312894821167,0.0,0.397490233182907,3.0,0.0,71.7750015258789,8.80882835388184,-297.844573974609
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,265.993011474609,430.064697265625,3.0,0.535716533660889,11.8500003814697,260.898864746094,32.5337753295898,18.4878978729248,8.66844177246094,0.0,3.1256,0.0,25.6564388275146,0.0,0.27578341960907,0.0,0.304558366537094,1.07239997386932,0.226301282644272,54.8755760192871,0.0,0.280080646276474,6.54538106918335,2.0,0.606650292873383,2.0,25.9181385040283,0.333333343267441,0.0,0.595032036304474,0.0307658463716507,172.468856811523,0.0421653464436531,2.0498780941125e-05,0.0,0.15037402510643,-0.0190107207745314,0.866025388240814,-169.165832519531,-0.00110895384568721,0.0,1.18728744983673,-14.0458784103394,7.77350282669067,2.0,1.33742988109589,0.94088852405548,0.00349704502150416,4.57136726379395,2.0,0.16666667163372,2.98205089569092,0.488320380449295,0.0,0.0,1.64465665817261,0.0,0.0,1.89875328540802,0.0,1.18730998039246,5.77777767181396,0.0,0.758903026580811,0.0,3.59183669090271,0.0,2.87266802787781,0.264043152332306,0.098812185227871,10.0246591567993,10.0,0.0,0.143186122179031,3.0,212.0,6.55935382843018,0.0,116.627799987793,114.39421081543,0.393349707126617,1.8662121295929,8.10623836517334,2.37599992752075,0.0,1.45731902122498,0.0,-0.385816514492035,0.20412415266037,547.02001953125,15.0,0.0641500279307365,24.0599994659424,-0.0320344343781471,0.144337564706802,0.0591115020215511,60.1294,0.0320750139653683,1.0,14.7199764251709,2.00798606872559,0.240741416811943,0.0,0.2,15.6923589706421,848.119384765625,18.9971122741699,0.40824830532074,2.0,75.6210174560547,12.7378730773926,16.3294811248779,2.55999994277954,26.0,0.0,5.77777777777778,-74.1727676391602,5.58542203903198,2.0,1019.50439453125,4.43265295028687,855.850769042969,0.0,7.16293048858643,10.9971113204956,3.59183673469388,24.06,-6.15858221054077,0.0,3.42303419113159,412.543731689453,0.145373433828354,0.620619714260101,2.70790815353394,586.114501953125,0.0,1.28445708751678,14.0040864944458,31.3215160369873,0.0,0.870790839195251,0.0,0.200304672122002,14.0,0.0,67.1669998168945,13.118483543396,93.5241622924805
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,279.404327392578,402.386199951172,0.0,0.529212176799774,11.8500003814697,256.621246337891,39.2011299133301,20.5106430053711,9.73057842254639,0.0,3.1682,0.0,19.5046005249023,0.0,0.733114063739777,0.0,1.04772436618805,0.171200007200241,0.336024343967438,30.2324981689453,0.0,1.22619199752808,5.80692338943481,1.0,0.637748599052429,0.0,44.3588218688965,5.29611921310425,0.0,0.585745513439178,0.132152855396271,158.706115722656,0.0468161478638649,-0.0544534772634506,0.0,0.135117962956429,-0.00991464219987392,2.1363730430603,-145.76496887207,0.00154885556548834,0.0,3.67258810997009,-18.6904850006104,7.52705049514771,1.0,5.36710071563721,0.898749709129333,-0.0235678181052208,4.51230764389038,2.0,0.358413755893707,3.35381817817688,0.175736159086227,0.0,0.0,1.28347384929657,0.0,0.0548540242016315,2.40076661109924,0.0,1.74369370937347,3.53875231742859,0.0,1.21795058250427,0.0,1.546875,0.0,7.49299049377441,0.632470607757568,0.143710494041443,10.6080093383789,7.0,0.0,0.369414508342743,0.0,166.0,8.24380302429199,2.0,122.409950256348,112.428443908691,0.362251400947571,4.05618953704834,8.98592662811279,1.21399998664856,0.078567422926426,0.00616736011579633,0.0255155190825462,-0.332712829113007,0.37359693646431,443.019989013672,21.0,0.110759600996971,39.1599998474121,-0.0426615849137306,0.648104131221771,0.101250320672989,58.1324,0.144879311323166,0.0,15.1344566345215,2.35803985595703,0.332847505807877,0.0,0.0,16.8303699493408,1072.50122070312,24.660737991333,0.894173979759216,1.0,69.5308074951172,7.17539262771606,22.660737991333,2.55999994277954,23.0,0.0,3.53875236294896,-63.8611526489258,6.28625202178955,0.0,1547.80065917969,5.43360376358032,1362.1806640625,0.191638320684433,14.3335838317871,15.9965543746948,1.546875,39.16,-8.18849658966064,0.0,4.78612565994263,393.751617431641,0.000581387081183493,0.578525543212891,4.15251350402832,921.849243164062,0.0,2.7225456237793,15.9949178695679,29.023136138916,1.0,1.9376163482666,0.0,0.222288623452187,14.0,0.0,63.2957000732422,11.0948629379272,120.698196411133
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,275.830291748047,1380.39733886719,8.0,0.414375811815262,11.9962921142578,731.731018066406,100.640586853027,29.3610363006592,9.061354637146,0.0,-2.8439,0.0,28.4987163543701,0.0,0.906187057495117,1.0,0.80254328250885,-1.90499997138977,0.148254826664925,60.6857147216797,1.0,0.765779078006744,3.26925539970398,0.0,0.530087292194366,18.0,270.333190917969,4.83240985870361,1.0,1.4062317609787,0.748675048351288,244.518539428711,0.056425679475069,-0.212614670395851,2.0,0.0891048386693001,-0.118912316858768,3.51761436462402,-648.666259765625,-0.0366232059895992,5.0,4.11831283569336,-71.2795486450195,9.48806381225586,10.0,4.85045528411865,0.480477005243301,-0.0994823426008224,4.82691526412964,10.0,0.508329510688782,3.39213800430298,0.427297860383987,0.0,0.0,1.33097064495087,0.0,0.0916609987616539,2.09698867797852,0.0,0.978321194648743,8.99173545837402,0.31622776389122,0.486869305372238,1.0,5.68047332763672,1.13216090202332,5.02855587005615,0.21563608944416,0.236468508839607,11.1656370162964,0.0,0.0,0.0790456384420395,8.0,251.0,7.89209270477295,0.0,143.527969360352,380.755401611328,0.469912737607956,0.302640527486801,15.2779817581177,-3.41100001335144,0.0,1.51257157325745,0.0,-1.24659883975983,0.0,718.099975585938,26.0,0.0,163.25,-0.136984154582024,0.0,0.519523024559021,58.58,0.0,0.333333343267441,24.5012474060059,1.76097297668457,0.28011479973793,1.41421353816986,0.470588235294118,20.5707473754883,820.116760253906,27.3418636322021,1.25867366790771,8.0,127.234939575195,0.200000002980232,34.495361328125,1.24000000953674,33.0,0.0,8.99173553719008,-337.532745361328,6.87061214447021,0.0,1026.7890625,5.92870044708252,1072.81555175781,0.510085582733154,3.96671056747437,30.858377456665,5.68047337278106,163.25,-37.0902290344238,4.0,3.18461728096008,250.015655517578,0.135466650128365,0.489296972751617,1.81755936145782,922.999877929688,0.0,1.01757073402405,16.0016536712646,32.9958953857422,0.0,0.487589716911316,1.0,0.157713606953621,6.0,2.0,57.6123008728027,20.2941055297852,31.3117542266846
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,122.982521057129,406.347442626953,1.0,0.379640936851501,11.9985513687134,119.674545288086,49.7387886047363,9.71893215179443,11.2708101272583,0.0,4.9622,5.0,12.1045570373535,1.0,2.32791471481323,1.0,3.11297369003296,2.74830007553101,0.354042232036591,21.5154438018799,0.0,3.9619312286377,5.45521450042725,6.0,0.294512867927551,2.0,13.6128969192505,9.1254653930664,0.0,0.286591053009033,0.315867394208908,294.596954345703,0.0232744496315718,-0.0824853256344795,0.0,0.135009005665779,-0.122935317456722,3.48826050758362,-286.672882080078,-0.00238782679662108,0.0,5.19171476364136,-40.0198554992676,10.0777149200439,1.0,7.23896408081055,0.96740049123764,0.0232048593461514,4.947105884552,1.0,0.759714424610138,3.99298191070557,0.316445380449295,0.0,0.0,1.22370624542236,0.0,0.379292339086533,3.61572241783142,0.0,2.03931617736816,4.02216053009033,0.0,1.01965808868408,0.0,1.77514791488647,1.78549027442932,4.81954050064087,0.462954044342041,0.172318279743195,7.19693517684937,0.0,0.0,0.136512726545334,1.0,117.0,4.74351930618286,0.0,51.3549766540527,49.9736328125,0.705487132072449,1.14637982845306,4.05842638015747,3.94099998474121,0.0,0.207845598459244,0.0,-0.686510980129242,0.0370370373129845,100.059997558594,23.0,0.015625,9.22999954223633,-0.0958376973867416,0.211374327540398,0.032599538564682,58.044,0.0949643030762672,0.0,52.3382377624512,2.24557018280029,0.244327023625374,0.0,0.0769230769230769,23.4228706359863,1252.58203125,39.1815567016602,1.09833323955536,0.0,123.017631530762,0.0,79.8965454101562,1.57000005245209,16.0,0.0,4.02216066481994,-119.708717346191,5.36768674850464,0.0,1754.67395019531,5.13947534561157,1777.88549804688,0.601579308509827,0.0,66.7092361450195,1.77514792899408,9.23,-16.7114696502686,0.0,3.43868207931519,403.966552734375,0.02887973934412,0.527619957923889,1.98532402515411,1010.91735839844,5.0,1.01792728900909,34.9729766845703,26.0223789215088,0.0,0.34362655878067,0.0,0.312017560005188,7.0,0.0,61.1803016662598,7.29562091827393,-171.61442565918
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,41.7009124755859,289.566040039062,0.0,0.465668231248856,11.9985628128052,31.4258270263672,48.2610054016113,5.23763799667358,11.3837738037109,0.0,5.607,6.0,8.07979965209961,0.0,2.77899146080017,0.0,3.65978360176086,3.61560010910034,0.16666667163372,13.7647972106934,0.0,4.78164720535278,7.47172689437866,6.0,0.108527325093746,0.0,0.0,9.1254653930664,0.0,0.0817862451076508,0.189304560422897,342.542510986328,0.013631041161716,-3.46944695195361e-18,0.0,0.16666667163372,-0.0946522802114487,3.64273452758789,-258.140197753906,-0.0473261401057243,0.0,4.97606754302979,-43.023365020752,9.80336093902588,0.0,7.01965713500977,1.0,3.46944695195361e-18,4.90168046951294,0.0,0.85042005777359,4.15168046951294,0.341489404439926,0.0,0.0,1.272824883461,0.0,0.482142865657806,4.0044116973877,0.0,2.00220584869385,3.3950617313385,0.0,1.00110292434692,0.0,1.5625,0.0,9.4163999557495,0.45367643237114,0.167216703295708,5.68499755859375,0.0,0.0,0.120535716414452,0.0,102.0,2.84251236915588,0.0,16.0233001708984,12.0751676559448,0.891472697257996,1.12166857719421,2.01252794265747,4.27799987792969,0.0,2.39395490098104e-08,0.0,-0.671814262866974,0.0370370373129845,12.0600004196167,21.0,0.015625,0.0,-0.111969038844109,0.222222223877907,0.0,56.502,0.106302507221699,0.0,58.2765197753906,2.84248518943787,0.125001788139343,0.0,0.0,23.7104244232178,1287.06384277344,41.4208488464355,1.15470051765442,0.0,131.619705200195,0.0,90.6973724365234,1.46000003814697,12.0,0.0,3.39506172839506,-99.1886749267578,5.154700756073,0.0,1797.39135742188,4.97606754302979,1744.31628417969,0.666666686534882,0.0,69.986946105957,1.5625,0.0,-16.5314464569092,0.0,2.87293410301208,384.243408203125,4.21100443404043e-09,0.465667307376862,1.65868926048279,845.620544433594,6.0,0.829344630241394,34.9739570617676,23.6399993896484,0.0,0.222222223877907,0.0,0.499997615814209,6.0,0.0,59.2529983520508,2.51999998092651,-300.841583251953
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,448.586273193359,1314.96203613281,9.0,0.447613745927811,11.9884653091431,951.67333984375,64.1350708007812,28.0798149108887,10.0594606399536,0.0,2.4621,0.0,73.9768600463867,1.0,1.00370490550995,2.0,1.31477117538452,-2.9818000793457,0.169479683041573,174.465209960938,0.0,1.40191173553467,4.67104148864746,4.0,0.723726868629456,5.0,107.531616210938,5.16923522949219,6.0,1.53538262844086,0.378305703401566,171.241882324219,0.0453025810420513,-0.132344529032707,1.0,0.102789171040058,-0.0167241096496582,2.8916974067688,-363.288696289062,-0.104807734489441,1.0,4.59914064407349,-36.0552597045898,13.7384014129639,6.0,5.54271078109741,0.826513826847076,0.123658530414104,8.12747287750244,6.0,0.479508548974991,5.68011045455933,0.403289616107941,0.0,0.0,1.37727761268616,0.40824830532074,0.086197778582573,3.81906700134277,0.142857149243355,2.58819675445557,10.0957336425781,3.04984903335571,1.58435046672821,1.0,5.78566741943359,2.96895217895508,3.36895895004272,0.916159510612488,0.244207054376602,16.1965293884277,2.0,0.0,0.534826934337616,9.0,494.0,9.05451011657715,2.0,278.046417236328,589.873962402344,0.276273161172867,1.03235375881195,17.4046592712402,3.78900003433228,0.144337564706802,1.71554851531982,0.0360843911767006,-0.586111962795258,0.157617628574371,1994.06994628906,31.0,0.0463488511741161,98.0899963378906,-0.0581697672605515,0.238366767764091,0.173486188054085,84.717,0.0610123760998249,4.24264049530029,26.7633590698242,5.42647075653076,0.169280096888542,0.0,0.375,26.740701675415,1489.8603515625,35.0693473815918,1.16873979568481,5.0,106.140533447266,8.09552574157715,34.9856605529785,2.45000004768372,49.0,0.0,10.0957336108221,-225.176574707031,9.34544086456299,4.0,1931.37084960938,7.46732759475708,1899.12512207031,0.361258983612061,13.511736869812,34.8704147338867,5.78566732412886,100.99,-22.3480644226074,5.0,6.07645511627197,512.296508789062,0.105920746922493,0.526374220848083,3.96109127998352,1682.35339355469,0.0,2.70529532432556,16.0061473846436,52.3026161193848,1.0,1.78929078578949,0.0,0.335039108991623,10.0,0.0,85.3385009765625,29.9773826599121,277.344390869141
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,323.512542724609,946.002258300781,4.0,,11.9989995956421,569.750244140625,64.2398452758789,27.4696350097656,7.75269746780396,0.0,1.1273,0.0,,0.0,0.265279024839401,0.0,0.263820767402649,-0.309399992227554,0.223942279815674,,1.0,0.180461868643761,3.3362238407135,2.0,0.602271556854248,6.0,125.880256652832,0.825481832027435,0.0,1.06068336963654,0.42872342467308,213.641418457031,0.0511392243206501,-0.199100345373154,2.0,0.168795615434647,-0.135763257741928,1.7140154838562,-376.252014160156,0.24694661796093,1.0,1.81269025802612,-36.7702102661133,6.79843664169312,6.0,1.80959224700928,0.765653312206268,-0.077753022313118,3.40177464485168,5.0,0.213915511965752,2.15172076225281,,0.0,0.125,,0.793700516223907,0.00878410506993532,1.15478324890137,0.0,0.666757762432098,5.77777767181396,0.0,0.310281664133072,1.0,4.3878116607666,0.0,4.73219537734985,0.150962010025978,0.278227478265762,,2.0,0.0,0.0548231154680252,4.0,194.0,,0.0,173.77604675293,306.043579101562,0.397728472948074,1.08291244506836,14.7554235458374,2.30399990081787,0.117851130664349,,0.0340206921100616,-0.700454711914062,0.151374712586403,218.080001831055,14.0,0.0348563715815544,127.430000305176,-0.0684537589550018,0.243120849132538,0.234346702694893,48.6152,0.0299908090382814,1.0,18.5378284454346,,,0.365148365497589,0.285714285714286,17.1279373168945,551.054260253906,23.1200561523438,1.11237239837646,4.0,114.758331298828,1.65096366405487,18.344783782959,1.24000000953674,20.0,0.0,5.77777777777778,-202.105255126953,6.00792503356934,1.0,680.2373046875,3.91844439506531,504.855743408203,0.16666667163372,4.14186000823975,15.0448522567749,4.38781163434903,127.43,-19.7512626647949,3.0,2.79609513282776,411.273712158203,,,1.77061343193054,423.690490722656,0.0,1.31662976741791,16.0169982910156,22.168758392334,1.0,0.619699478149414,0.0,,14.0,1.0,23.0333995819092,10.3912420272827,109.871124267578
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,293.874938964844,591.410339355469,1.0,0.543637871742249,11.8500003814697,381.139556884766,47.0420150756836,21.8786449432373,9.97917556762695,0.0,2.0479,0.0,30.9795913696289,0.0,1.01941025257111,1.0,1.24023616313934,1.10889995098114,0.214430093765259,53.8987083435059,2.0,1.33216655254364,5.66262340545654,4.0,0.644458770751953,0.0,84.7640991210938,4.20685720443726,0.0,0.835827350616455,0.212785378098488,162.127777099609,0.0479791983962059,-0.186243087053299,0.0,0.146045953035355,0.120791390538216,2.91859745979309,-210.270767211914,-0.0433683693408966,0.0,4.43170309066772,-25.1633701324463,9.4358787536621,2.0,6.00079965591431,0.814114928245544,0.0065618297085166,5.40294170379639,3.0,0.454823195934296,3.99037456512451,0.491484344005585,0.0,0.5,1.60141324996948,0.0,0.102437242865562,2.90826559066772,0.0,1.91006326675415,4.93827152252197,1.2141900062561,1.25660073757172,1.0,2.29072308540344,1.67081260681152,7.82488918304443,0.641829133033752,0.157773166894913,13.7702436447144,7.0,0.0,0.386049062013626,1.0,260.0,11.0389261245728,2.0,134.007781982422,173.800674438477,0.355541259050369,2.72682523727417,9.97672176361084,2.82200002670288,0.078567422926426,0.347699671983719,0.0279508493840694,-0.461117327213287,0.438349395990372,689.039978027344,26.0,0.121272623538971,,-0.0551825016736984,0.597037613391876,0.185885056853294,66.3554,0.122438780963421,0.5,18.4399528503418,2.38361740112305,0.351238071918488,0.81649661064148,0.0526315789473684,20.3294811248779,1344.49487304688,29.2708778381348,1.06423509120941,4.0,73.9307098388672,8.56995296478271,28.0218410491943,2.45000004768372,29.0,0.0,4.93827160493827,-95.8840408325195,7.46725940704346,1.0,1904.68029785156,6.65260791778564,1751.86865234375,0.366024911403656,11.1945810317993,20.5232849121094,2.29072315558802,57.46,-11.4745655059814,0.0,5.38661098480225,371.238647460938,0.0252500735223293,0.566290974617004,4.36996603012085,1277.12622070312,0.0,2.74220037460327,14.0061006546021,35.2815170288086,2.0,2.03851056098938,1.0,0.173099145293236,16.0,0.0,70.9686965942383,17.078483581543,131.747177124023
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,273.851531982422,336.271148681641,4.0,0.330337882041931,11.789999961853,236.028686523438,32.7142677307129,18.1625556945801,7.91100692749023,0.0,0.5341,0.0,11.5554714202881,0.0,0.149071201682091,0.0,0.148442402482033,0.85589998960495,0.310662299394608,23.6530361175537,2.0,0.0608580633997917,5.19157028198242,0.0,0.701899945735931,8.0,21.6769886016846,0.0,2.0,0.604957461357117,0.0608960129320621,116.30598449707,0.0465518571436405,-0.0370728150010109,0.0,0.159336507320404,0.00703534949570894,0.40824830532074,-100.242454528809,3.09154274873435e-05,0.0,0.55258584022522,-14.5517101287842,5.00769138336182,2.0,0.288675129413605,0.944440424442291,-0.000503299583215266,2.52364754676819,2.0,0.129099443554878,1.53125381469727,0.501384258270264,0.0,1.0,1.28130924701691,0.0,0.0,0.727216303348541,0.16666667163372,0.40618097782135,5.14285707473755,3.18108296394348,0.105409257113934,0.0,5.0,0.0,4.98661947250366,0.0372678004205227,0.121632628142834,7.19108247756958,0.0,0.0,0.0,4.0,61.0,5.12208986282349,0.0,106.845222473145,92.088363647461,0.298100084066391,3.35213208198547,7.08625745773315,-0.155000001192093,0.0,0.699419796466827,0.0,-0.25692817568779,0.0,305.019989013672,6.0,0.0,29.2600002288818,-0.0372970141470432,0.0,0.0555595867335796,36.1544,0.0,0.0,8.7199764251709,1.36957275867462,0.284212678670883,0.0,0.571428571428571,7.69235849380493,328.680236816406,7.66474103927612,0.288675129413605,2.0,45.3776512145996,2.94168281555176,6.66474103927612,1.89999997615814,20.0,0.0,5.14285714285714,-39.1103477478027,2.68252205848694,0.0,321.072082519531,1.56294882297516,254.176940917969,0.0,0.0,5.33237028121948,5.0,29.26,-5.67745876312256,0.0,1.12993609905243,368.480499267578,0.0972621068358421,0.44958707690239,0.288675129413605,179.655151367188,0.0,0.144337564706802,14.0040798187256,20.7615165710449,0.0,0.0,1.0,0.190454319119453,2.0,0.0,37.9009017944336,13.118483543396,157.545532226562
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,252.332489013672,580.544250488281,0.0,0.533119261264801,11.8500003814697,309.238372802734,54.8576622009277,20.1113777160645,10.0913963317871,0.0,2.0442,0.0,25.3398399353027,0.0,1.05785858631134,0.0,1.49037802219391,0.30009999871254,0.246772617101669,40.9193000793457,0.0,1.90745329856873,5.52396297454834,5.0,0.53266978263855,0.0,97.6298751831055,10.4148330688477,0.0,0.652797162532806,0.264831691980362,221.380325317383,0.0424547903239727,-0.0788714662194252,2.0,0.158551320433617,-0.00414506532251835,3.28457951545715,-271.305877685547,0.00671388627961278,0.0,5.63991785049438,-34.7462844848633,8.93529891967773,3.0,9.08463096618652,0.793904900550842,-0.147704586386681,5.26230764389038,3.0,0.486962258815765,4.00885343551636,0.314783185720444,0.0,0.0,1.39595413208008,0.0,0.100592233240604,2.94919228553772,0.0,2.11701822280884,4.59183692932129,0.0,1.51151514053345,2.0,1.96000003814697,0.0,5.56006097793579,0.826553225517273,0.195505529642105,12.0487537384033,7.0,0.0,0.472833603620529,0.0,224.0,9.39027500152588,4.0,119.533134460449,146.490188598633,0.467330247163773,0.957355201244354,9.5270175933838,0.298000007867813,0.0,0.149883106350899,0.0,-0.572722315788269,0.188411757349968,512.030029296875,31.0,0.0674590393900871,60.1599998474121,-0.0733488351106644,0.421664476394653,0.206095069646835,64.1614,0.114565081894398,0.0,18.9089260101318,2.50859522819519,0.334517419338226,0.0,0.0,19.8303699493408,1406.08703613281,29.660737991333,1.21790635585785,3.0,104.870697021484,6.63059282302856,33.9891052246094,2.67000007629395,26.0,0.0,4.59183673469388,-128.521072387695,7.57633304595947,0.0,2061.103515625,6.79351997375488,2140.14892578125,0.425380796194077,17.832727432251,29.6532897949219,1.96,60.16,-16.4597606658936,0.0,5.83452558517456,376.082946777344,0.0124397194013,0.548051655292511,5.05256223678589,1607.01538085938,0.0,3.33814358711243,15.9959230422974,33.3451385498047,0.0,2.21820974349976,0.0,0.208203718066216,17.0,0.0,71.2730026245117,11.0948629379272,30.9521732330322
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,323.957672119141,804.588439941406,3.0,0.48276287317276,11.8500003814697,498.057373046875,51.9439811706543,20.8242778778076,11.4853992462158,0.0,2.5572,0.0,51.879508972168,0.0,1.23224484920502,2.0,1.48014712333679,-1.01160001754761,0.196721315383911,111.517539978027,0.0,1.45091581344604,5.72628784179688,5.0,0.61902129650116,4.0,131.431167602539,2.60639142990112,0.0,0.951692700386047,0.347420930862427,199.380798339844,0.0397912226617336,-0.224305689334869,2.0,0.160878926515579,0.152023047208786,3.43296551704407,-306.531036376953,-0.183246836066246,0.0,5.32456398010254,-31.1197052001953,11.0421352386475,6.0,6.08337831497192,0.748860120773315,0.144401669502258,6.40692186355591,6.0,0.870458662509918,5.09433889389038,0.377958059310913,0.0361295826733112,0.0,1.41254436969757,0.0,0.0830857455730438,3.15368890762329,0.25,2.12812280654907,6.18549346923828,1.73987793922424,1.27753162384033,0.0,4.23140478134155,2.90183520317078,4.40337991714478,0.815415441989899,0.24744288623333,15.0117979049683,5.0,0.0,0.335400491952896,3.0,306.0,10.459789276123,0.0,169.539505004883,260.652587890625,0.380978673696518,0.291119664907455,10.8981456756592,-0.734000027179718,0.0,1.32010686397552,0.0,-0.585722386837006,0.151374712586403,814.070007324219,27.0,0.0422115363180637,106.349998474121,-0.0594638213515282,0.309195280075073,0.251139879226685,73.2131,0.0762082859873772,1.5,28.1166439056396,3.23190212249756,0.272578418254852,0.0,0.15,29.893159866333,1568.55883789062,38.7982025146484,2.26496386528015,6.0,104.343643188477,3.12415194511414,37.8885307312012,2.00999999046326,33.0,0.20412415266037,6.18549346016647,-160.419479370117,8.93297672271729,1.0,2181.29443359375,6.21194410324097,2038.53979492188,0.348461717367172,7.8993673324585,34.2134399414062,4.23140495867769,106.35,-16.2861385345459,0.0,5.23253726959229,391.907287597656,0.0879379585385323,0.551823496818542,3.46826529502869,1713.87609863281,0.0,2.79305267333984,31.9720726013184,39.3591003417969,1.0,1.05802440643311,0.0,0.215290814638138,17.0,0.0,78.3058013916016,24.4208984375,124.576866149902
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,230.30583190918,208.214126586914,2.0,0.4139723777771,11.988787651062,144.56803894043,30.4664573669434,12.5949230194092,5.5402684211731,0.0,0.693,0.0,4.58501529693604,1.0,0.0481125228106976,1.0,0.0340206921100616,0.10530000180006,0.456663727760315,10.6287078857422,3.0,0.0,3.58210253715515,0.0,0.694323837757111,6.0,60.1629867553711,0.0,0.0,0.435842335224152,0.249892115592957,101.39217376709,0.0379710532724857,-0.149724051356316,1.0,0.418607264757156,0.0409824810922146,0.288675129413605,-63.6460914611816,-0.0115832202136517,0.0,0.288675129413605,-17.8715343475342,3.60095357894897,2.0,0.0,0.818621218204498,-0.00462126126512885,1.55219888687134,2.0,0.0833333358168602,0.776099443435669,0.166655048727989,0.0,0.0,1.20466089248657,0.5,0.0,0.249296993017197,0.25,0.117354027926922,3.20000004768372,1.15470051765442,0.0,1.0,5.33333349227905,1.15470051765442,5.3581690788269,0.0,0.336067348718643,5.53562450408936,0.0,0.0,0.0,2.0,31.0,4.55312871932983,0.0,76.3919906616211,47.9529266357422,0.305676162242889,3.22533535957336,4.17771053314209,0.694000005722046,0.0,0.131056487560272,0.0,-0.191879630088806,0.0,91.0199966430664,3.0,0.0,26.2999992370605,-0.0538789331912994,0.0,0.181378811597824,21.963,0.0,0.0,7.54893827438354,0.851438999176025,0.366885542869568,0.0,0.4,5.99627590179443,129.773406982422,6.77074480056763,0.40824830532074,2.0,33.6315803527832,0.0,3.33209204673767,1.67999994754791,12.0,0.0,3.2,-21.1112823486328,2.18252205848694,0.0,118.43172454834,0.866025388240814,70.2119369506836,0.0,0.5,2.33209204673767,5.33333333333333,26.3,-5.9279522895813,0.0,0.577350258827209,271.535034179688,0.0236751046031713,0.624033451080322,0.0,38.9798126220703,0.0,0.0,16.0060234069824,12.6447582244873,0.0,0.0,0.0,0.15381084382534,5.0,0.0,21.1049995422363,9.43324184417725,128.913665771484
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,331.754089355469,522.260986328125,1.0,0.53284364938736,11.8500003814697,340.542236328125,46.8527641296387,27.0597457885742,9.60494995117188,0.0,2.518,0.0,22.0143051147461,0.0,0.607122421264648,0.0,0.66037505865097,0.0221999995410442,0.294637829065323,40.586296081543,0.0,0.709639012813568,5.60770702362061,4.0,0.652053713798523,0.0,46.3286743164062,1.89484846591949,0.0,0.669326603412628,0.0307658463716507,177.029266357422,0.0531852059066296,-0.0100592700764537,0.0,0.120897382497787,-0.0049479310400784,1.75930559635162,-181.718765258789,-0.000353586976416409,0.0,2.1989119052887,-19.7930164337158,7.77350282669067,2.0,2.88035488128662,0.908942222595215,0.00011701703624567,4.47008466720581,2.0,0.359116762876511,3.24401688575745,0.545517027378082,0.0,0.0,1.61155009269714,0.0,0.0277777779847383,2.15470051765442,0.0,1.35113930702209,4.67999982833862,0.0,0.940455734729767,0.0,2.75,0.0,6.22198247909546,0.453038930892944,0.102058783173561,12.7152051925659,8.0,0.0,0.220227867364883,1.0,200.0,10.7109479904175,2.0,168.790954589844,173.26220703125,0.347946256399155,3.58382701873779,13.7675485610962,0.824000000953674,0.0,0.32577183842659,0.0,-0.357163339853287,0.16666667163372,547.02001953125,18.0,0.0555555559694767,52.0400009155273,-0.0389026440680027,0.262891709804535,0.091057762503624,60.7028,0.0598527938127518,0.0,14.7199764251709,1.6784862279892,0.381779849529266,0.0,0.0666666666666667,15.3323707580566,973.666687011719,20.6647415161133,0.910683631896973,2.0,90.0695419311523,9.90748405456543,18.6647415161133,2.55999994277954,26.0,0.0,4.68,-92.4554824829102,6.03990364074707,0.0,1273.98278808594,4.7876935005188,1134.39038085938,0.0833333358168602,14.0599384307861,12.3323707580566,2.75,52.04,-10.0703573226929,0.0,3.51453518867493,462.454681396484,0.0256206505000591,0.533189415931702,3.00613451004028,750.532104492188,0.0,1.83991479873657,14.0040864944458,31.3215160369873,0.0,1.04034233093262,0.0,0.132006213068962,14.0,0.0,66.5709991455078,11.7984838485718,154.724807739258
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,254.259307861328,227.251419067383,0.0,0.501384139060974,11.8500003814697,144.925674438477,29.132116317749,14.1343145370483,8.19418430328369,0.0,2.4328,,8.37108993530273,,0.383061289787292,0.0,0.517322719097137,0.874100029468536,0.604933142662048,15.775918006897,0.0,0.391456961631775,6.25058889389038,2.0,0.637732803821564,0.0,32.0671997070312,1.0,2.0,0.363502353429794,0.145050957798958,144.433227539062,0.035451665520668,-0.0684775412082672,,0.138233885169029,-0.00928083527833223,0.942809045314789,-82.3257369995117,0.00477154599502683,,1.5,-14.997802734375,5.13186311721802,0.0,1.41421353816986,0.919569075107574,0.000461352872662246,3.17370295524597,1.0,0.160987630486488,2.20618438720703,0.235267400741577,0.0,0.0,1.33032894134521,0.0,0.0240562614053488,1.6015739440918,0.0,1.12212014198303,2.31952667236328,0.0,0.609799146652222,0.0,0.996539771556854,0.0,19.3985137939453,0.268060028553009,0.115795120596886,6.04981565475464,4.0,0.0,0.133440062403679,0.0,70.0,4.07902717590332,1.0,101.371284484863,57.7807884216309,0.362267196178436,0.965093851089478,5.63524580001831,1.067999958992,0.117851130664349,0.186137229204178,0.0510310381650925,-0.206489279866219,0.25,252.009994506836,9.0,0.0867033451795578,13.1400003433228,-0.0376174636185169,0.294627815485001,0.0804309025406837,36.214,0.0820131227374077,0.0,9.77446937561035,1.78465127944946,0.255679935216904,0.0,0.0,10.6641836166382,506.601531982422,13.9962759017944,0.333333343267441,0.0,57.5844535827637,6.86171770095825,9.66418361663818,2.23000001907349,17.0,0.0,2.31952662721893,-32.8226585388184,3.73552012443542,,660.2373046875,3.21632647514343,429.914581298828,0.0833333358168602,6.6689920425415,4.33209180831909,0.996539792387543,13.14,-5.97951173782349,1.0,2.68676519393921,366.625335693359,0.0307674221694469,0.593677401542664,1.77903914451599,172.57861328125,0.0,0.93685632944107,15.9949169158936,20.216344833374,1.0,0.560395419597626,,0.294992685317993,7.0,,39.8465003967285,10.6616563796997,109.826072692871
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,308.881011962891,489.267761230469,0.0,0.502067744731903,11.994402885437,342.372161865234,44.6421241760254,24.3094348907471,10.1208868026733,0.0,2.1287,0.0,18.2950458526611,0.0,1.03720450401306,0.0,1.59889698028564,-0.0195000004023314,0.264376759529114,34.4611625671387,1.0,1.89863610267639,5.50819826126099,2.0,0.699764430522919,0.0,57.0493583679199,5.14592981338501,2.0,0.775638103485107,0.129421651363373,132.526123046875,0.0550725944340229,-0.0832652896642685,0.0,0.169619515538216,0.049969632178545,2.13240456581116,-146.895584106445,-0.0392311438918114,0.0,3.73455214500427,-20.3326892852783,7.87831497192383,1.0,5.21580028533936,0.870755672454834,0.0127981444820762,5.03851079940796,1.0,0.445074915885925,3.97731804847717,0.295632243156433,0.0,0.0,1.29782843589783,0.0,0.0875397324562073,3.10871005058289,0.0,2.41802954673767,3.53875231742859,0.0,1.74041140079498,1.0,1.546875,0.0,9.31269931793213,0.988661289215088,0.101742751896381,9.35454940795898,4.0,0.0,0.598066389560699,0.0,171.0,6.81759405136108,1.0,136.342269897461,151.125518798828,0.300235569477081,6.77671003341675,10.7303581237793,0.989000022411346,0.078567422926426,0.487504154443741,0.0416666679084301,-0.332789361476898,0.37359693646431,659.030029296875,21.0,0.167853087186813,48.7700004577637,-0.046063344925642,0.648104131221771,0.129244312644005,56.0101,0.238151401281357,0.5,15.079963684082,2.04945111274719,0.296599894762039,0.0,0.0,16.8309268951416,1168.96118164062,24.7170867919922,0.894173979759216,3.0,58.497974395752,5.75777912139893,22.4956665039062,2.33999991416931,27.0,0.0,3.53875236294896,-64.8407592773438,6.28625202178955,2.0,1693.48645019531,5.42673015594482,1480.2890625,0.191638320684433,11.6125192642212,16.1909141540527,1.546875,55.43,-8.97499370574951,2.0,4.83833599090576,384.357757568359,0.052114125341177,0.500128507614136,4.03695344924927,983.823120117188,0.0,2.77318382263184,14.0085563659668,31.3283081054688,2.0,1.97690010070801,0.0,0.219086036086082,7.0,0.0,56.0433006286621,15.5316905975342,176.354873657227
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,225.742340087891,224.419982910156,1.0,0.499534696340561,11.9989995956421,151.59375,34.6695747375488,11.8203067779541,7.58499145507812,0.0,0.6732,0.0,4.786301612854,1.0,0.348036020994186,2.0,0.0589993596076965,-0.188199996948242,0.406947672367096,10.895359992981,0.0,0.0,5.28511953353882,0.0,0.675491333007812,6.0,18.1228179931641,0.0,0.0,0.453615635633469,0.289228469133377,108.44751739502,0.0353700332343578,-0.182756021618843,2.0,0.393882721662521,0.0821986496448517,1.06066012382507,-72.8262329101562,-0.0440568700432777,0.0,0.353553384542465,-22.8492698669434,4.0918550491333,3.0,0.0,0.945770919322968,0.0,2.33734679222107,3.0,0.49255433678627,1.84953963756561,0.447587579488754,0.0589993596076965,0.0,1.59283542633057,1.0,0.0,0.643032848834991,0.333333343267441,0.0,1.63265311717987,0.0,0.0,0.0,5.33333349227905,0.0,6.88410806655884,0.0,0.345498919487,4.76883316040039,0.0,0.0,0.0,1.0,24.0,3.51593232154846,0.0,75.440803527832,50.6610908508301,0.32450869679451,0.475168913602829,3.95022678375244,-0.869000017642975,0.0,0.520365417003632,0.0,-0.217918738722801,0.0,91.0400009155273,3.0,0.0,51.75,-0.0683721229434013,0.0,0.0542291067540646,21.897,0.0,0.0,14.4511604309082,0.732535600662231,0.302954792976379,0.0,0.2,14.6710758209229,230.853897094727,11.9894685745239,1.56066012382507,3.0,36.2420616149902,0.0,3.66418385505676,1.24000000953674,12.0,0.353553384542465,1.63265306122449,-24.3377895355225,2.91421365737915,0.0,284.343719482422,1.06066012382507,97.6103134155273,0.0,0.0,0.0,5.33333333333333,51.75,-7.63599443435669,0.0,0.0,316.067047119141,0.109117977321148,0.645713210105896,0.0,0.0,0.0,0.0,31.9748306274414,12.8267583847046,0.0,0.0,0.0,0.153608977794647,4.0,0.0,21.3852005004883,14.9512424468994,117.294830322266
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,276.675231933594,338.279113769531,4.0,0.479917258024216,11.9968357086182,251.932495117188,38.6908721923828,16.4850749969482,6.24827432632446,0.0,0.5878,0.0,9.31084156036377,2.0,0.0481125228106976,0.0,0.0340206921100616,0.383700013160706,0.410623252391815,20.2218284606934,1.0,0.0196418557316065,4.57368421554565,0.0,0.744747400283813,5.0,49.0690841674805,0.0,3.0,0.678145527839661,0.36095342040062,94.8268737792969,0.0443741120398045,-0.178508445620537,0.0,0.115014210343361,-0.0636957585811615,0.144337564706802,-86.3466186523438,0.0914844796061516,0.0,0.102062076330185,-22.2057971954346,4.7996244430542,2.0,0.0721687823534012,0.867917060852051,-0.0287741497159004,2.7347207069397,2.0,0.117851130664349,1.78147447109222,0.295722395181656,0.0,0.0,1.34272050857544,0.0,0.0,0.775148153305054,0.0,0.379045605659485,3.11111116409302,1.51967132091522,0.192044198513031,0.0,2.8125,0.200000002980232,4.68932771682739,0.0929462537169456,0.105026327073574,8.27323818206787,0.0,0.0,0.0277777779847383,4.0,77.0,6.99630308151245,0.0,102.785423278809,93.5934524536133,0.255252599716187,0.260426998138428,6.12423992156982,0.272000014781952,0.0,0.46348112821579,0.0,-0.232425659894943,0.102062076330185,268.019989013672,5.0,0.0340206921100616,21.7600002288818,-0.0597730055451393,0.0721687823534012,0.132082924246788,30.756,0.0196418557316065,0.0,9.54893779754639,0.813453435897827,0.384241104125977,0.0,0.5,9.32836818695068,257.795196533203,6.99627590179443,0.20412415266037,2.0,35.2283821105957,2.40685200691223,6.43865299224854,1.89999997615814,18.0,0.0,3.11111111111111,-32.0779495239258,2.93915748596191,0.0,199.315338134766,1.62417411804199,160.443862915039,0.0,2.14913988113403,4.33209180831909,1.8,21.76,-8.2495002746582,1.0,0.971687853336334,322.433013916016,0.0560217350721359,0.567080855369568,0.55258584022522,125.976776123047,0.0,0.348461717367172,15.997784614563,18.8319301605225,1.0,0.144337564706802,0.0,0.0983234643936157,2.0,0.0,30.919900894165,14.7640695571899,181.848342895508
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,258.034210205078,296.4921875,4.0,0.458668142557144,11.9887399673462,229.997680664062,34.5636100769043,16.0275955200195,7.1509051322937,0.0,0.1186,0.0,9.6168441772461,0.0,0.117568746209145,1.0,0.0831336602568626,-1.81229996681213,0.317749559879303,20.274299621582,0.0,0.0742212012410164,3.59969663619995,0.0,0.775729358196259,8.0,72.7126083374023,0.0,3.0,0.691442966461182,0.191603481769562,74.6001205444336,0.0481838285923004,-0.126739531755447,1.0,0.227410063147545,0.0497457943856716,0.492799282073975,-66.4944915771484,-0.0135311232879758,0.0,0.348461717367172,-18.5360126495361,5.13148260116577,3.0,0.288675129413605,0.781403779983521,-0.00485982652753592,2.77543449401855,3.0,0.105409257113934,1.69678902626038,0.495283365249634,0.0,1.0,1.53578436374664,0.0,0.0,0.905259847640991,0.0,0.3933926820755,5.14285707473755,1.70914804935455,0.219841986894608,0.0,5.0,0.0,14.6505680084229,0.0372678004205227,0.280906409025192,6.82739162445068,0.0,0.0,0.0,4.0,63.0,5.08397579193115,0.0,85.8310470581055,76.505126953125,0.224270656704903,2.56747460365295,5.33132886886597,-0.280000001192093,0.0,0.790995061397552,0.0,-0.199902668595314,0.0,305.029998779297,6.0,0.0,46.3300018310547,-0.0557248927652836,0.0,0.218596220016479,31.8654,0.0,0.0,9.49444484710693,0.952420830726624,0.308482944965363,0.0,0.571428571428571,8.02445030212402,272.270477294922,8.05202198028564,0.288675129413605,3.0,24.8145618438721,3.14734530448914,7.21792840957642,1.67999994754791,20.0,0.0,5.14285714285714,-22.118350982666,2.65564846992493,0.0,260.468963623047,1.74740028381348,200.39958190918,0.0,0.0,4.66446256637573,5.0,46.33,-6.16571474075317,2.0,0.75670999288559,259.921722412109,0.115856111049652,0.581832885742188,0.492799282073975,129.017608642578,0.0,0.144337564706802,16.0059261322021,19.8035163879395,0.0,0.0,1.0,0.139499962329865,4.0,0.0,30.5121002197266,14.0764837265015,183.434097290039
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,222.738006591797,160.649261474609,0.0,0.504112482070923,11.9887399673462,125.925514221191,23.2064075469971,9.1191873550415,7.24850797653198,0.0,0.1765,0.0,5.84027910232544,0.0,0.443993330001831,1.0,0.425282508134842,-0.774100005626678,0.495842397212982,12.189341545105,1.0,0.129099443554878,4.2309398651123,0.0,0.783853709697723,0.0,56.3249359130859,0.0,3.0,0.443153738975525,0.196090131998062,61.4196166992188,0.0320920050144196,-0.123544447124004,1.0,0.358125895261765,0.071790374815464,1.13807117938995,-34.7237396240234,-0.0462909899652004,0.0,1.04044008255005,-14.0872192382812,4.47678232192993,2.0,0.471404522657394,0.801782786846161,0.0,2.5447256565094,2.0,0.22266361117363,1.9188472032547,0.481797724962234,0.0,0.0,1.56510710716248,0.0,0.0456435456871986,1.30992031097412,0.0,0.783014297485352,1.85185182094574,1.14471423625946,0.22266361117363,1.0,0.959999978542328,0.5,21.8734741210938,0.0322748608887196,0.281054526567459,4.71038866043091,0.0,0.0,0.0,0.0,36.0,2.88017964363098,0.0,63.2927017211914,35.7826957702637,0.216146290302277,2.09483909606934,2.59128665924072,-0.170000001788139,0.117851130664349,0.396965622901917,0.079056940972805,-0.1221988722682,0.235702261328697,214.020004272461,5.0,0.111331805586815,20.3099994659424,-0.0495753735303879,0.117851130664349,0.198217228055,24.6512,0.0322748608887196,0.0,8.13445663452148,1.43324339389801,0.208589494228363,0.0,0.0,7.83064794540405,296.414367675781,10.2179288864136,0.471404522657394,2.0,17.4528522491455,2.38110160827637,5.99627590179443,1.78999996185303,16.0,0.0,1.85185185185185,-9.86701583862305,2.88547134399414,0.0,360.997680664062,2.29033637046814,152.97575378418,0.16666667163372,1.88988161087036,0.0,0.96,20.31,-4.00299072265625,2.0,1.33083724975586,227.83268737793,0.0842744931578636,0.579196929931641,0.471404522657394,0.0,0.0,0.117851130664349,16.0059242248535,16.7031364440918,1.0,0.0,1.0,0.30427286028862,3.0,0.0,25.3111991882324,12.7768630981445,161.318389892578