diff options
Diffstat (limited to 'cv/data/csv/FHM_topological.csv')
| -rw-r--r-- | cv/data/csv/FHM_topological.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv index 25c3fab..32417e2 100644 --- a/cv/data/csv/FHM_topological.csv +++ b/cv/data/csv/FHM_topological.csv @@ -1,536 +1,536 @@ -SMILES,VPC-6,C3SP3,VCH-6,fragC,khs.dO,MDEO-22,WPOL,VCH-7,MDEN-22,VP-0,khs.sBr,ATSm1,MDEN-23,MDEC-22,VP-1,ATSm2,C1SP2,MDEC-23,VP-2,VAdjMat,MDEC-44,khs.aasC,ATSm3,C1SP3,MDEC-24,VP-3,SP-0,khs.sCH3,SCH-5,ATSm4,VP-4,SP-1,khs.sCl,SCH-6,Zagreb,ATSm5,VP-5,SP-2,khs.sssCH,khs.ssO,VP-6,topoShape,SP-3,ATSc1,SCH-7,VP-7,SP-4,ATSc2,Kier1,SP-5,khs.dsN,ATSc3,Kier2,C2SP2,VC-3,ATSp1,MDEN-11,MDEO-11,SP-6,Kier3,ATSc4,PetitjeanNumber,C2SP3,khs.ssS,khs.tN,VC-4,ATSp2,MDEC-11,MDEN-33,MDEN-12,ATSc5,SP-7,khs.dsCH,VC-5,MDEO-12,SC-3,MDEC-33,MDEC-12,MDEN-13,WPATH,khs.sF,VC-6,ATSp3,SPC-4,SC-4,MDEC-34,MDEC-13,ATSp4,khs.ssssC,khs.ddsN,SPC-5,SC-5,MDEC-14,ATSp5,khs.ssCH2,khs.sssN,khs.aaCH,TopoPSA,SPC-6,SC-6,khs.aaN,VPC-4,khs.ssNH,VCH-5,ECCEN,C3SP2,VPC-5,khs.dssC,khs.aaNH,khs.sOH,khs.sNH2 -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.83116090297699,2.0,0.0240562614053488,404.070007324219,,0.142857149243355,26.0,0.0348145477473736,0.0,9.12875461578369,,22.0068016052246,0.0,1.65096366405487,4.45978212356567,20.2656688690186,2.0,8.09800910949707,2.97220134735107,5.08746290206909,0.0,3.0,27.6483287811279,0.0,0.0,2.02083516120911,12.9996356964111,2.0,0.0,31.1478443145752,1.21008813381195,8.00643730163574,,0.0680413842201233,80.0,30.0885906219482,0.737505972385406,6.91592264175415,0.0,,0.362695246934891,0.800000011920929,5.67549467086792,0.624876856803894,0.117851130664349,0.181199073791504,3.88879680633545,-0.330592721700668,15.0588235855103,3.02648329734802,0.0,0.211008235812187,6.80529308319092,0.0,0.340652972459793,754.697692871094,0.0,1.24381601810455,1.9883234500885,3.72889423370361,-0.146659672260284,0.444444447755814,4.0,,0.0,0.0,863.143127441406,0.111111111938953,0.0,0.0,-0.144022732973099,1.28085112571716,0.0,0.0553092062473297,1.76716732978821,1.24357008934021,4.50879764556885,1.34164083003998,0.0,512.0,,0.0,1159.99279785156,3.06308436393738,0.0,0.0,2.45254445075989,1201.1923828125,0.0,1.0,4.1180157661438,0.405714482069016,0.0,967.086853027344,0.0,0.0,3.0,98.4199981689453,5.59544849395752,0.0,0.0,0.70336240530014,0.0,0.0,221.0,0.0,0.81500232219696,2.0,0.0,,0.0 -InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.900614023208618,2.0,0.0277777779847383,779.02001953125,1.0,0.0,19.0,0.0416666679084301,0.0,9.07907676696777,,15.1344566345215,0.0,5.08756160736084,5.04576730728149,14.8306474685669,1.0,8.15237903594971,3.34692239761353,4.80735492706299,0.0,2.0,19.3841133117676,5.0,0.0,2.315678358078,10.5520420074463,3.0,0.0,20.660737991333,1.4714879989624,6.68507051467896,,0.0833333358168602,64.0,17.660737991333,0.730466902256012,5.46755027770996,0.0,0.0,0.349321097135544,0.75,4.51285171508789,0.191888898611069,0.131445854902267,0.177195966243744,3.37571668624878,-0.121978618204594,12.0714282989502,2.05620241165161,0.0,0.0604772008955479,5.77777767181396,0.0,0.407446950674057,797.337768554688,0.0,0.0,1.07868075370789,3.27272725105286,-0.0300540383905172,0.428571432828903,4.0,,0.0,0.0,874.696411132812,0.516459047794342,0.0,0.0,-0.00527163315564394,0.656120359897614,0.0,0.0380362905561924,0.0,0.814458549022675,1.65096366405487,4.86080026626587,0.0,307.0,,0.0,1105.91613769531,1.98831474781036,0.0,0.0,2.63993310928345,1074.99365234375,0.0,0.0,2.9260528087616,0.19245009124279,0.0,832.702331542969,2.0,1.0,4.0,20.3099994659424,3.41326022148132,0.0,0.0,0.783032476902008,0.0,0.0,153.0,0.0,0.987431168556213,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.217172205448151,0.0,0.0215165745466948,88.0299987792969,0.0,0.0,7.0,0.0340200066566467,0.0,4.76037120819092,0.0,16.8472099304199,0.0,1.65096366405487,2.47171783447266,10.6161994934082,0.0,4.24264049530029,1.77105140686035,4.0,0.0,2.0,15.1214036941528,2.0,0.0,0.935352742671967,5.98312759399414,0.0,0.0,12.2243795394897,0.479801148176193,3.78769373893738,1.0,0.0833333358168602,36.0,4.28382921218872,0.326788514852524,3.3650438785553,0.0,0.0,0.0680400133132935,0.666666686534882,2.30453038215637,0.187081158161163,0.16666667163372,0.0,1.4267463684082,-0.0982278883457184,6125.0,1.30473780632019,0.0,0.0126126389950514,2.51999998092651,0.0,0.246717259287834,353.794006347656,0.0,0.0,0.333333343267441,1.79999995231628,0.0218612607568502,0.400000005960464,3.0,0.0,0.0,0.0,375.200897216797,0.0,0.0,0.0,-0.0626144483685493,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,0.0,0.0,440.009368896484,0.816496610641479,0.0,0.0,0.0,290.311859130859,0.0,0.0,0.760079681873322,0.0,0.0,75.506477355957,0.0,0.0,3.0,33.1199989318848,1.13807117938995,0.0,1.0,0.260291039943695,0.0,0.0,58.0,0.0,0.198185533285141,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.166773706674576,0.0,0.0320750139653683,351.010009765625,,0.0,9.0,0.0160375069826841,0.0,5.87831497192383,,10.3599882125854,0.0,8.36400413513184,3.33073353767395,10.3323707580566,1.0,3.79983568191528,2.03560137748718,4.32192802429199,0.0,1.0,11.498556137085,1.0,0.0,1.22431290149689,7.23420429229736,0.0,0.0,9.49855613708496,0.746023893356323,4.93185186386108,,0.102062076330185,42.0,6.16618537902832,0.467421740293503,3.64626431465149,0.0,,0.158754959702492,0.75,2.69067072868347,0.0652717351913452,0.0721687823534012,0.0731386989355087,1.96861410140991,-0.0385538749396801,8.10000038146973,1.51341998577118,,0.00263515952974558,4.76033067703247,1.0,0.0833333358168602,497.681640625,0.0,0.0,0.637136876583099,3.11111116409302,0.00362430140376091,0.428571432828903,6.0,,,0.0,516.917785644531,0.0,0.0,0.0,-0.000200770562514663,0.348461717367172,1.0,0.0,0.0,0.20412415266037,0.0,1.81689918041229,0.0,133.0,,0.0,575.552734375,0.433012694120407,0.0,0.0,0.25,463.306518554688,0.0,,0.61237245798111,0.0,0.0,289.747436523438,1.0,,5.0,12.0299997329712,0.679412364959717,0.0,,0.155150607228279,1.0,0.0,107.0,0.0,0.185395404696465,0.0,,,0.0 -InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,,1.0,0.0277777779847383,200.009994506836,,0.0,7.0,0.0402003787457943,0.0,4.75661468505859,,8.77446937561035,0.0,3.30192732810974,2.54497408866882,8.33209228515625,0.0,5.65685415267944,1.83554911613464,4.0,0.0,2.0,10.6641836166382,1.0,0.0,1.03397142887115,5.98312759399414,1.0,0.0,7.66418409347534,0.544763445854187,3.78769373893738,,0.0833333358168602,36.0,2.33209204673767,0.380460470914841,3.3650438785553,0.0,,0.0804007574915886,0.666666686534882,2.30453038215637,0.0754449218511581,0.16666667163372,0.0,1.4267463684082,-0.0237379856407642,6125.0,1.30473780632019,,-0.0129380654543638,2.51999998092651,0.0,0.241202265024185,349.810272216797,0.0,0.0,0.333333343267441,1.79999995231628,-0.00100556667894125,0.400000005960464,5.0,,,0.0,369.928619384766,0.0,0.0,0.0,-4.02373443648685e-05,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,1.63299322128296,0.0,62.0,,0.0,438.293243408203,0.816496610641479,0.0,0.0,1.0,290.995086669922,0.0,,0.760079681873322,0.0,0.0,75.1603927612305,0.0,,4.0,20.2299995422363,1.13807117938995,0.0,,0.278516381978989,,0.0,58.0,0.0,,0.0,,, -InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,0.0,0.0,914.010009765625,0.0,0.0,8.0,0.0,0.0,7.8111743927002,0.0,11.7744693756104,0.0,13.1851243972778,5.02333450317383,10.3320922851562,0.0,0.0,3.1984806060791,4.45943164825439,0.0,0.0,9.33209228515625,2.0,0.0,2.01166725158691,8.3639612197876,1.0,0.0,8.33209228515625,1.24568688869476,5.41421365737915,0.0,0.0,38.0,7.33209180831909,0.755833625793457,3.47487378120422,0.0,0.0,0.446066737174988,1.0,2.20710682868958,0.0834003686904907,0.0,0.252916812896729,1.38388347625732,-0.0336307436227798,11.0,0.853553414344788,0.0,-0.00744553282856941,10.0,0.0,0.0,474.577545166016,0.0,0.0,0.515165030956268,10.0,-0.000603174732532352,0.5,8.0,0.0,0.0,0.0,450.597717285156,0.0,0.0,0.0,-2.04328189283842e-05,0.301776707172394,0.0,0.0,0.0,0.0,0.0,2.17015647888184,0.0,220.0,0.0,0.0,410.388275146484,0.0,0.0,0.0,0.0,361.430480957031,0.0,0.0,0.0,0.0,0.0,308.383331298828,9.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,,0.0,0.0240562614053488,179.050003051758,,0.0,14.0,0.0354054644703865,0.0,5.52032470703125,,14.0433835983276,0.0,1.65096366405487,2.83907103538513,12.7713947296143,0.0,5.85380077362061,2.00526142120361,4.45943164825439,0.0,3.0,17.767578125,0.0,0.0,1.19616663455963,8.43072128295898,0.0,0.0,17.2107582092285,0.686696887016296,5.10906076431274,,0.0680413842201233,52.0,13.9017562866211,0.404188603162766,4.80337953567505,0.0,,0.114351935684681,0.666666686534882,3.37654876708984,0.187772318720818,0.175366476178169,0.0311635658144951,2.50549149513245,0.00578310946002603,9.09090900421143,1.89818668365479,,-0.0449167415499687,3.59999990463257,0.0,0.262592285871506,444.764465332031,0.0,0.944940805435181,0.653482377529144,2.21453285217285,-0.0886714607477188,0.400000005960464,6.0,,,0.0,495.660827636719,0.0,0.0,0.0,-0.0249165501445532,0.307529658079147,0.0,0.0274249538779259,0.0,0.993793487548828,1.65096366405487,0.0,0.25,148.0,,0.0,639.095947265625,1.85140001773834,0.0,0.0,0.0,539.649047851562,0.0,,2.5294976234436,0.232307806611061,0.0,293.870300292969,0.0,,3.0,92.0699996948242,3.35758996009827,0.0,,0.398336470127106,,0.0,89.0,0.0,0.402203172445297,0.0,,,1.0 -InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.392436563968658,1.0,0.0277777779847383,271.019989013672,,0.0,11.0,0.0299263969063759,0.0,5.79499959945679,,11.1344566345215,0.0,3.53277564048767,3.06416654586792,10.4982776641846,0.0,6.4474196434021,2.18164896965027,4.32192802429199,0.0,2.0,13.9965543746948,1.0,0.0,1.29315364360809,7.56047773361206,1.0,0.0,11.9965543746948,0.757660746574402,4.69837713241577,,0.0833333358168602,46.0,7.99655437469482,0.455443143844604,4.27587413787842,0.0,,0.141496062278748,0.666666686534882,2.91976571083069,0.147710368037224,0.131445854902267,0.0586770139634609,2.08652830123901,-0.0307433605194092,8.10000038146973,1.57210290431976,,-0.0294805485755205,3.40828394889832,1.0,0.281620442867279,485.870361328125,0.0,0.0,0.603098630905151,2.28571438789368,8.49978096084669e-05,0.400000005960464,5.0,,,0.0,527.351806640625,0.0,0.0,0.0,-0.0393864475190639,0.328532844781876,0.0,0.0340206921100616,0.0,0.788675129413605,1.65096366405487,1.09204828739166,0.0,117.0,,0.0,653.701843261719,1.38960480690002,0.0,0.0,1.5,523.302856445312,0.0,,1.52280783653259,0.16666667163372,0.0,284.541778564453,0.0,,4.0,43.0900001525879,1.98179233074188,0.0,,0.428652435541153,0.0,0.0,80.0,0.0,0.401548266410828,1.0,,,1.0 -InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,5.20302581787109,0.0,0.0,1027.08996582031,2.0,1.31556057929993,25.0,0.0,0.0,13.9392910003662,0.0,41.552734375,0.0,0.685006737709045,9.76392078399658,38.9669189453125,2.0,3.79021191596985,9.78234958648682,5.24792766571045,0.0,0.0,51.7453994750977,4.0,0.0,7.77814102172852,14.8889055252075,4.0,0.0,46.610107421875,4.95241498947144,8.91836261749268,0.0,0.0,82.0,44.8924179077148,3.24008440971375,7.3774790763855,1.0,4.0,1.84157657623291,0.800000011920929,5.4974422454834,0.866661727428436,0.0,0.96600329875946,3.507000207901,-0.566419005393982,19.0,2.22840571403503,0.0,0.359758257865906,9.83364868164062,0.0,2.54792833328247,1081.07934570312,0.0,0.200000002980232,1.44038736820221,7.37279987335205,-0.214574784040451,0.444444447755814,2.0,1.0,0.0,0.335410207509995,1187.5966796875,0.793700516223907,0.0,0.0,-0.477301210165024,0.835364103317261,0.0,0.0416666679084301,1.92224907875061,1.61782073974609,1.65096366405487,2.58456468582153,0.0,738.0,0.0,0.0,1486.51208496094,3.07915759086609,0.176776692271233,0.0,2.60027813911438,1519.185546875,0.0,0.0,3.79847741127014,0.117851130664349,0.0,1433.15270996094,3.0,0.0,0.0,138.259994506836,4.12832593917847,0.0,0.0,4.71259880065918,0.0,0.0,251.0,0.0,5.73584890365601,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,2.19694185256958,0.0,0.147297069430351,8.05000019073486,0.0,0.0,7.0,0.289285719394684,0.5,8.28631019592285,3.0,138.494247436523,0.0,0.0,4.09036874771118,25.622766494751,0.0,0.0,3.28581428527832,4.0,0.0,3.0,50.0307159423828,2.0,0.0,2.54355430603027,6.14626455307007,0.0,0.0962250456213951,86.3852996826172,1.62303447723389,3.69837737083435,0.0,0.288675129413605,38.0,88.5161819458008,0.725835859775543,3.5311439037323,0.0,0.0,0.0964285731315613,0.333333343267441,2.51971244812012,0.226065590977669,0.288675129413605,0.0,1.83019411563873,-0.172798112034798,6125.0,0.849515795707703,0.0,0.0812896341085434,2.08264470100403,0.0,0.635551154613495,621.721557617188,0.0,0.0,0.0962250456213951,1.25,-0.0416566878557205,0.25,0.0,0.0,0.0,0.0,679.47216796875,0.0,0.0,0.0,0.0201323684304953,0.0,0.0,0.192857146263123,0.0,0.760079681873322,1.88988161087036,0.0,0.0,59.0,0.0,0.0,864.585998535156,1.41023671627045,0.0,0.0,0.0,476.941986083984,0.0,0.0,1.74368977546692,0.16666667163372,0.0,105.904350280762,0.0,0.0,0.0,25.7800006866455,1.61931610107422,0.0,2.0,1.47485303878784,0.0,0.025000000372529,51.0,0.0,1.69008886814117,0.0,2.0,0.0,0.0 -InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0510310381650925,0.0,0.0,1140.01000976562,1.0,0.0,10.0,0.0,0.0,9.27220916748047,0.0,13.7744693756104,0.0,13.1851243972778,5.76478433609009,12.3320922851562,0.0,2.17015647888184,3.92688894271851,4.70043992996216,0.0,0.0,12.6641836166382,2.0,0.0,2.38239216804504,9.94131088256836,2.0,0.0,10.3320922851562,1.50782895088196,6.27005577087402,0.0,0.0,48.0,9.33209228515625,0.941196084022522,4.65739583969116,0.0,0.0,0.577137768268585,0.833333313465118,2.63502788543701,0.121041655540466,0.0,0.345598042011261,1.68646931648254,-0.0234891343861818,13.0,1.06751394271851,0.0,-0.0351925380527973,10.0833330154419,1.0,0.144337564706802,587.341979980469,0.0,0.0,0.666457951068878,12.0,-0.00172985868994147,0.454545468091965,9.0,0.0,0.0,0.0,567.58447265625,0.0909090936183929,0.0,0.0,-0.000106062878330704,0.408756941556931,0.0,0.0,0.0,0.40824830532074,0.0,3.81913924217224,0.0,354.0,0.0,0.0,549.091125488281,0.288675129413605,0.0,0.0,0.63245552778244,476.616027832031,0.0,0.0,0.20412415266037,0.0,0.0,422.221496582031,9.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,203.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.755724489688873,2.0,0.0641500279307365,2104.07006835938,,0.0,18.0,0.0453609228134155,0.0,15.0751514434814,,34.9456062316895,0.0,0.0,8.6498966217041,34.5579681396484,0.0,0.00104044668842107,6.28520107269287,5.64385604858398,0.0,2.0,35.3115539550781,2.0,0.0,2.80100440979004,19.2946815490723,2.0,0.0,18.3323707580566,1.97175669670105,11.5753870010376,,0.20412415266037,108.0,14.664740562439,1.12847018241882,11.2671699523926,2.0,,0.429300367832184,999.0009765625,5.0589656829834,0.323518097400665,0.144337564706802,0.195478409528732,4.17901706695557,-0.224597156047821,25.0,2.90913558006287,0.0,0.0631789118051529,14.1066665649414,0.0,0.977966368198395,1184.41479492188,9.99999971718069e-10,3.0,1.19104409217834,20.1666660308838,-0.000317534140776843,0.999000012874603,14.0,,0.0,0.0289036650210619,1223.78674316406,9.99999971718069e-10,0.0,0.0,-2.29255383601412e-05,0.638071179389954,0.0,0.0,0.0,3.22474479675293,4.76220293421648e-06,0.000374490773538128,0.0,199999995904.0,,0.0,1440.08154296875,1.28445708751678,0.5,0.0,0.000192224906641059,976.680969238281,0.0,0.0,2.08377695083618,0.0,0.0,662.45751953125,2.0,0.0,10.0,135.020004272461,2.18682599067688,0.0,0.0,0.643950521945953,0.0,0.0,755359680.0,0.0,0.879652798175812,0.0,0.0,,2.0 -InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,176.009994506836,0.0,0.0,2.0,0.0,0.0,3.5685338973999,0.0,5.77446889877319,0.0,2.38110160827637,2.02333450317383,4.33209180831909,0.0,0.0,1.07716023921967,3.32192802429199,0.0,0.0,3.33209204673767,2.0,0.0,0.511667251586914,4.12132024765015,1.0,0.0,2.33209204673767,0.15811388194561,2.41421365737915,0.0,0.0,14.0,1.33209192752838,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0834003686904907,0.0,0.0,0.353553384542465,-0.0336307398974895,5.0,0.0,0.0,-0.00744548672810197,4.0,0.0,0.0,136.439117431641,0.0,0.0,0.0,4.0,-0.000602977932430804,0.5,2.0,0.0,0.0,0.0,115.504119873047,0.0,0.0,0.0,-2.09808786166832e-05,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,82.9552688598633,0.0,0.0,0.0,0.0,48.0306434631348,0.0,0.0,0.0,0.0,0.0,18.4910640716553,3.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,10.6973104476929,3.0,0.0926977023482323,2716.01000976562,0.0,0.0,38.0,0.369528621435165,0.0,14.5432252883911,0.0,21.7744693756104,0.0,8.20534992218018,8.65949440002441,22.3320922851562,2.0,9.32338905334473,8.75002002716064,5.39231729507446,0.825481832027435,0.0,35.9962768554688,4.0,8.48597717285156,6.69780969619751,15.8889055252075,4.0,0.0,38.6641845703125,5.34629487991333,9.62277412414551,0.0,0.0991435572504997,114.0,33.3320922851562,3.58375120162964,10.1181087493896,2.0,0.0,2.90827965736389,0.800000011920929,7.80978631973267,0.0759923309087753,0.406962960958481,1.51866102218628,5.94824552536011,-0.0219053737819195,17.3553714752197,4.10929584503174,0.0,-0.0146848103031516,5.8938775062561,1.0,2.67432928085327,1800.93994140625,0.0,0.0,3.61697745323181,3.34710741043091,0.00042645403300412,0.444444447755814,7.0,0.0,0.0,0.413262367248535,2149.39819335938,2.72879838943481,0.0,0.0,-0.00877075642347336,1.88678872585297,1.0,0.642952680587769,0.0,3.40596508979797,1.65096366405487,11.6761655807495,0.0,856.0,0.0,0.155502110719681,3247.13940429688,6.01308012008667,0.571975290775299,4.01156044006348,5.27979898452759,3408.63134765625,3.0,0.0,9.6026554107666,0.701981246471405,5.53277540206909,2788.46508789062,7.0,0.0,0.0,20.2299995422363,12.3006086349487,0.161947965621948,0.0,4.86006927490234,0.0,0.0,311.0,1.0,8.24303817749023,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0294627826660872,0.0,0.0,535.02001953125,1.0,0.0,7.0,0.0,0.0,6.8520302772522,0.0,11.5489377975464,0.0,5.67623996734619,3.90403032302856,9.99627590179443,1.0,1.34123075008392,2.40070343017578,4.32192802429199,0.0,0.0,10.7707452774048,3.0,0.0,1.30321621894836,7.81999111175537,2.0,0.0,7.66418409347534,0.744736313819885,4.77005577087402,0.0,0.0,36.0,6.66418409347534,0.40160807967186,3.59673547744751,0.0,1.0,0.180117547512054,1.0,1.88502776622772,0.270854264497757,0.0,0.0869001746177673,1.15613925457001,-0.165358111262321,10.0,0.692513883113861,0.0,0.0505840219557285,7.11111116409302,0.0,0.0833333358168602,359.117279052734,0.0,0.0,0.40129292011261,9.14285755157471,-0.0157026406377554,0.5,4.0,0.0,0.0,0.0,339.638153076172,125.0,0.0,0.0,-0.00452675018459558,0.216506347060204,0.0,0.0,0.5,0.40824830532074,0.0,2.83101272583008,0.0,158.0,0.0,0.0,321.548858642578,0.288675129413605,0.0,0.0,0.755928933620453,262.498748779297,0.0,0.0,0.20412415266037,0.0,0.0,217.366500854492,5.0,0.0,0.0,26.2999992370605,0.144337564706802,0.0,0.0,0.0589255653321743,0.0,0.0,111.0,0.0,0.0416666679084301,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.0,124.01000213623,1.0,0.0,2.0,0.0,0.0,3.3998122215271,0.0,5.77446889877319,0.0,2.38110160827637,1.85105729103088,4.33209180831909,1.0,0.0,0.955341815948486,3.32192802429199,0.0,0.0,3.33209204673767,1.0,0.0,0.406526267528534,4.12132024765015,1.0,0.0,2.33209204673767,0.117851130664349,2.41421365737915,0.0,0.0,14.0,1.33209192752838,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.132066667079926,0.0,0.0,0.353553384542465,-0.0442660227417946,5.0,0.0,0.0,-0.0192874670028687,4.0,0.0,0.0,126.468162536621,0.0,0.0,0.0,4.0,-0.0023360603954643,0.5,2.0,0.0,0.0,0.0,107.010704040527,0.0,0.0,0.0,-0.00014378092600964,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,76.2373657226562,0.0,0.0,0.0,0.0,42.6425933837891,0.0,0.0,0.0,0.0,0.0,16.088550567627,2.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.421984702348709,2.0,0.0277777779847383,157.039993286133,,0.0,15.0,0.0299263969063759,0.0,5.92889308929443,,17.2806015014648,0.0,4.94145393371582,3.16269135475159,14.077446937561,1.0,6.26120090484619,2.2410728931427,4.58496236801147,0.0,2.0,23.5835800170898,1.0,1.74706780910492,1.35003697872162,9.19023418426514,0.0,0.0,19.1548938751221,0.788302361965179,5.53702354431152,,0.0833333358168602,58.0,15.1548948287964,0.478713005781174,5.50382852554321,0.0,,0.170264527201653,1.0,3.58490467071533,0.384888261556625,0.100592233240604,0.0660102441906929,2.4483540058136,-0.206662490963936,10.0833330154419,1.93622601032257,,0.0408621728420258,3.80622839927673,0.0,0.313698709011078,443.977172851562,0.0,0.0,1.01307117938995,2.77777767181396,0.0276095736771822,0.5,4.0,,,0.0134987309575081,497.384246826172,0.0,0.0,0.0,0.0251265540719032,0.534517824649811,1.0,0.0357142873108387,0.0,1.71448707580566,0.5,0.0,0.0,193.0,,0.00449957698583603,641.18896484375,2.30946588516235,0.288675129413605,1.15470051765442,0.0,540.891540527344,1.0,,2.58978915214539,0.433012694120407,0.0,327.374328613281,0.0,,4.0,17.0699996948242,3.20201301574707,0.144337564706802,,0.450940012931824,0.0,0.0,112.0,0.0,0.437986493110657,0.0,,,0.0 -InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.420812040567398,0.0,0.0555555559694767,366.029998779297,0.0,0.0,18.0,0.0436784885823727,0.0,7.7829794883728,,18.7785568237305,0.0,8.69190216064453,4.42894697189331,17.8277549743652,0.0,12.3619976043701,3.0099024772644,4.90689039230347,0.0,4.0,24.6555080413818,0.0,0.0,1.8629777431488,10.6733617782593,0.0,0.0,21.6555080413818,1.14135885238647,7.23718357086182,,0.16666667163372,74.0,13.8277540206909,0.761250734329224,6.48749780654907,0.0,1.0,0.276286244392395,1.0,4.93752384185791,0.330832868814468,0.284517794847488,0.143097996711731,3.60103964805603,-0.114605247974396,11.484375,3.21497464179993,0.0,-0.0264944415539503,5.36507940292358,0.0,0.262070924043655,700.469360351562,0.0,0.0,1.65425360202789,3.5,-0.0290279928594828,0.5,12.0,,0.0,0.0,785.176208496094,0.0,0.0,0.0,-0.148562759160995,1.06531405448914,0.0,0.0,0.0,0.985598564147949,1.53261888027191,0.0,0.0,404.0,2.0,0.0,1002.00207519531,1.62954914569855,0.0,0.0,0.0,862.959045410156,0.0,0.0,1.96420383453369,0.0,0.0,596.886108398438,0.0,0.0,8.0,9.22999954223633,2.76322031021118,0.0,0.0,0.370654821395874,0.0,0.0,240.0,0.0,0.395798534154892,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.391990125179291,1.0,0.0277777779847383,689.070007324219,,0.0,14.0,0.0299263969063759,0.0,10.0411748886108,,27.36008644104,0.0,3.92513632774353,5.72695827484131,26.501443862915,1.0,7.27411651611328,3.90285086631775,5.08746290206909,0.0,2.0,26.4227981567383,2.0,0.0,1.39776146411896,13.4746913909912,2.0,0.0,15.9928302764893,0.88006979227066,7.73638200759888,,0.0833333358168602,74.0,12.9928302764893,0.505882740020752,7.79781627655029,0.0,,0.195860132575035,999.0009765625,3.52571153640747,0.50348836183548,0.131445854902267,0.0858547315001488,2.68889904022217,-0.267260909080505,17.0,1.85662066936493,,0.0627587363123894,8.16326522827148,0.0,0.746997714042664,744.509521484375,0.0,0.000134164074552245,0.889695107936859,10.8512115478516,-0.0235917773097754,0.999000012874603,5.0,,,0.0646305605769157,768.106201171875,9.99999971718069e-10,0.0,0.0,-0.0861884877085686,0.523541152477264,0.0,0.0138888889923692,5.98139536123199e-07,2.69104409217834,1.65096366405487,0.000157717935508117,0.0,60000002048.0,,0.0,949.943603515625,1.369384765625,0.5,0.0,9.30241731111892e-05,654.343017578125,0.0,,1.85713529586792,0.117851130664349,0.0,453.390502929688,1.0,,4.0,115.069999694824,2.37660932540894,0.0,,0.339063942432404,,0.0,1935228928.0,0.0,0.398394554853439,1.0,,,1.0 -InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,1.63631749153137,4.0,0.151531308889389,444.0,0.0,0.0,18.0,0.220523506402969,0.0,6.87831497192383,0.0,12.0,0.0,10.6222019195557,4.44514083862305,14.0,0.0,14.9869928359985,3.43238544464111,4.58496236801147,0.0,2.0,20.0,0.0,0.0,2.74096465110779,7.96625518798828,0.0,0.0962250456213951,18.0,2.18778157234192,5.94948959350586,0.0,0.32772108912468,68.0,12.0,1.46616160869598,5.29674673080444,0.0,0.0,0.846107721328735,0.666666686534882,4.84090137481689,0.0,0.57248991727829,0.515995383262634,4.45502328872681,0.0,7.40816307067871,3.55218243598938,0.0,0.0,2.75,0.0,0.349957466125488,835.916625976562,0.0,0.0,2.35329961776733,1.07015454769135,0.0,0.400000005960464,8.0,0.0,0.0,0.0,1007.58856201172,0.0,0.0,0.0,0.0,1.66652488708496,0.0,0.0718643665313721,0.0,0.611111104488373,4.24264049530029,0.0,0.0,166.0,0.0,0.0,1455.30517578125,1.75586152076721,0.0,0.0,0.0,1230.16259765625,0.0,0.0,3.35240936279297,0.16666667163372,0.0,738.217590332031,2.0,0.0,6.0,0.0,4.49649143218994,0.0,0.0,0.878597140312195,0.0,0.0625,114.0,0.0,1.45561730861664,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.300349175930023,1.0,0.0670614913105965,184.009994506836,,0.0,9.0,0.0613984279334545,0.0,4.87234973907471,,9.77446937561035,0.0,6.86171770095825,2.88918519020081,10.6641836166382,0.0,6.6689920425415,1.95842659473419,4.16992521286011,0.0,0.0,13.9962759017944,1.0,0.0,1.3616201877594,6.10444784164429,0.0,0.117851130664349,9.66418361663818,0.906177043914795,4.46632671356201,,0.25,46.0,4.33209180831909,0.494945228099823,3.73552012443542,0.0,,0.196636587381363,0.333333343267441,3.21632647514343,0.163348972797394,0.294627815485001,0.0925643891096115,2.68676519393921,-0.0787805616855621,5.76000022888184,1.77903914451599,,-0.00726826256141067,2.31952667236328,0.0,0.142258897423744,415.041076660156,0.0,0.0,0.936856329441071,0.996539771556854,0.00396911660209298,0.25,6.0,,,0.0,471.492492675781,0.0,0.0,0.0,0.000405217084335163,0.560395419597626,0.0,0.0196418557316065,0.0,0.333333343267441,1.0,0.0,0.0,79.0,,0.0,613.159057617188,0.942809045314789,0.0,0.0,0.0,400.184600830078,0.0,,1.5,0.0833333358168602,0.0,157.593872070312,0.0,,6.0,13.1400003433228,1.41421353816986,0.0,,0.314441025257111,0.0,0.0340206921100616,70.0,0.0,0.394233018159866,0.0,,,0.0 -InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,0.0,0.0,657.010009765625,0.0,0.0,6.0,0.0,0.0,6.52709770202637,0.0,9.35998821258545,0.0,9.33325862884521,4.11535501480103,8.16618537902832,0.0,0.0,2.55644202232361,4.16992521286011,0.0,0.0,7.16618537902832,2.0,0.0,1.55767750740051,6.94974756240845,1.0,0.0,6.16618537902832,0.924667656421661,4.41421365737915,0.0,0.0,30.0,5.16618537902832,0.528838753700256,2.76776695251465,0.0,0.0,0.285557121038437,1.0,1.70710682868958,0.0296331718564034,0.0,0.139419376850128,1.03033006191254,-0.0120891109108925,9.0,0.603553414344788,0.0,-0.00252518872730434,8.0,0.0,0.0,381.587432861328,0.0,0.0,0.338388353586197,8.0,-0.000196016044355929,0.5,6.0,0.0,0.0,0.0,354.840148925781,0.0,0.0,0.0,-6.19201682638959e-06,0.176776692271233,0.0,0.0,0.0,0.0,0.0,2.07099652290344,0.0,120.0,0.0,0.0,312.679534912109,0.0,0.0,0.0,0.0,263.27392578125,0.0,0.0,0.0,0.0,0.0,210.947860717773,7.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.447219699621201,1.0,0.0240562614053488,157.050003051758,,0.0,16.0,0.0354054644703865,0.0,5.92857313156128,,15.4578638076782,0.0,2.62074136734009,3.07477331161499,13.9373016357422,1.0,7.48569059371948,2.118079662323,4.58496236801147,0.0,3.0,18.7672996520996,0.0,0.0,1.33477747440338,9.13782787322998,0.0,0.0,19.1552925109863,0.802576720714569,5.64706563949585,,0.0680413842201233,56.0,17.0405712127686,0.437486439943314,4.99442386627197,0.0,,0.160906478762627,1.0,3.68409848213196,0.280311107635498,0.155437618494034,0.0395117923617363,2.86921977996826,-0.0377081260085106,10.0833330154419,2.07458186149597,,0.0139756668359041,4.296875,0.0,0.259686440229416,481.136322021484,0.0,1.31556057929993,1.12707018852234,2.49307489395142,-0.0460823364555836,0.5,5.0,,,0.0,542.975708007812,0.0,0.0,0.0,-0.212481871247292,0.349179059267044,1.0,0.0322748608887196,0.0,0.924757897853851,1.65096366405487,0.0,0.0,191.0,,0.0,703.291687011719,1.83675169944763,0.0,0.0,0.0,630.570190429688,0.0,,2.6833279132843,0.20412415266037,0.0,384.719879150391,0.0,,3.0,83.120002746582,3.34901905059814,0.0,,0.446027129888535,0.0,0.0,108.0,0.0,0.499379187822342,0.0,,,0.0 -InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0740740746259689,0.0,0.0320750139653683,154.009994506836,,0.0,5.0,0.0185185186564922,0.0,3.96410155296326,,7.35998821258545,0.0,6.08364343643188,2.19935870170593,7.16618537902832,0.0,3.04182171821594,1.41068363189697,3.80735492706299,0.0,1.0,8.33237075805664,0.0,0.0,0.799572467803955,5.11288404464722,0.0,0.0,5.33237028121948,0.453038930892944,3.3938467502594,,0.102062076330185,30.0,1.16618525981903,0.256600111722946,2.74318218231201,0.0,,0.0370370373129845,0.333333343267441,1.89384686946869,0.0269772820174694,0.102062076330185,0.0,1.30671286582947,-0.00865923427045345,5.14285707473755,0.901047587394714,,-0.00447217142209411,2.34375,0.0,0.0962250456213951,300.981719970703,0.0,0.0,0.20412415266037,1.5,-0.000343292398611084,0.25,6.0,,,0.0,311.011962890625,0.0,0.0,0.0,-1.39431194838835e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,42.0,,0.0,344.347229003906,0.40824830532074,0.0,0.0,0.0,205.845489501953,0.0,,0.433012694120407,0.0,0.0,34.5240516662598,0.0,,5.0,26.0200004577637,0.40824830532074,0.0,,0.111111111938953,,0.0,45.0,0.0,0.0962250456213951,0.0,,,1.0 -InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.510688245296478,2.0,0.302749425172806,282.0,0.0,0.0,2.0,0.314269691705704,0.0,4.43072128295898,0.0,7.0,0.0,5.29611921310425,3.13299322128296,8.0,0.0,7.57858276367188,2.71811199188232,3.80735492706299,0.0,0.0,11.0,0.0,0.0,2.16918921470642,4.69023466110229,0.0,0.235702261328697,2.0,1.7165778875351,3.44948983192444,0.0,0.416666656732559,38.0,0.0,0.827721059322357,3.1224536895752,2.0,0.0,0.235702261328697,0.5,2.63299322128296,0.00297404243610799,0.471404522657394,0.0,2.17429327964783,0.00018538095173426,3.9375,1.16666662693024,0.0,-0.00139288359787315,1.23966944217682,2.0,0.333333343267441,382.605682373047,0.0,0.0,0.353553384542465,0.489795923233032,-0.000279518630122766,0.333333343267441,3.0,0.0,0.0,0.0,444.955505371094,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.40824830532074,0.5,0.0,0.0,36.0,0.0,0.0,598.815124511719,0.813052535057068,0.0,0.0,0.0,99.3172607421875,0.0,0.0,1.20412409305573,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.766032338142395,0.0,0.0,0.620602428913116,0.0,0.196418553590775,40.0,0.0,0.877664387226105,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.377529174089432,1.0,0.0716034844517708,520.030029296875,,0.0,11.0,0.0424446947872639,0.5,8.18002986907959,,21.4327297210693,0.0,9.71689987182617,4.26117849349976,13.664740562439,1.0,7.00166988372803,2.91756653785706,4.70043992996216,0.0,1.0,17.0247287750244,2.0,0.0,1.95791816711426,8.22576808929443,0.0,0.144337564706802,11.3323707580566,1.3545663356781,5.94948959350586,,0.20412415266037,58.0,9.66474056243896,0.750187158584595,4.89022064208984,0.0,,0.364231884479523,999.0009765625,3.86615633964539,0.149913445115089,0.131094351410866,0.206922009587288,3.14031171798706,-0.0812104940414429,11.0769233703613,2.02062082290649,1.0,-0.00811877008527517,5.671875,0.0,0.196908071637154,669.868774414062,0.0,0.0,1.08714663982391,3.32409977912903,0.0126525918021798,0.999000012874603,6.0,,0.0,0.0,732.821533203125,0.0,0.0,0.0,0.00149856740608811,0.75,0.0,0.0,0.0,0.40824830532074,0.5,0.0,0.0,12000000000.0,,0.0,906.070861816406,0.813052535057068,0.0,0.0,0.0,648.724304199219,0.0,0.0,1.27903914451599,0.0,0.0,502.116668701172,3.0,0.0,5.0,24.3899993896484,1.29040968418121,0.0,0.0,0.346340209245682,1.0,0.0559016987681389,230196192.0,0.0,0.461838275194168,1.0,0.0,,0.0 -InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,3.20628142356873,0.0,0.0215165745466948,779.049987792969,1.0,0.0,23.0,0.0946034938097,0.0,10.2831439971924,1.0,59.5270042419434,0.5,0.0,5.80563545227051,21.1477851867676,1.0,1.76976454257965,4.720055103302,4.80735492706299,0.0,0.0,34.4887542724609,3.0,0.0,3.85517859458923,10.8783149719238,3.0,0.0,52.6884498596191,1.92071497440338,6.48526954650879,0.0,0.0453609228134155,68.0,34.456485748291,1.31177186965942,5.87138605117798,4.0,0.0,0.671682357788086,0.75,5.03568744659424,0.38096958398819,0.207632824778557,0.289488881826401,3.69638276100159,-0.254723221063614,12.0714282989502,2.23277378082275,0.0,0.146929457783699,4.67999982833862,0.0,0.861542940139771,965.32421875,0.0,0.25,1.25990116596222,2.34319519996643,-0.106204174458981,0.428571432828903,4.0,0.0,0.0,0.0,1099.42736816406,0.598408460617065,0.0,0.0,0.000318187871016562,0.475017875432968,0.0,0.310364365577698,0.0,1.20311808586121,4.94145393371582,1.31037068367004,0.0,280.0,0.0,0.0,1504.51257324219,3.13647961616516,0.0,0.0,4.97323322296143,1525.52685546875,0.0,0.0,4.97374963760376,0.468478739261627,0.0,1074.53637695312,1.0,1.0,0.0,52.5699996948242,6.69922828674316,0.0,0.0,2.21879625320435,1.0,0.0,142.0,0.0,2.41852307319641,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,1.11300384998322,3.0,0.020833333954215,394.010009765625,,0.0,14.0,0.0718169510364532,0.0,6.6019139289856,,10.7744693756104,0.0,1.0,3.38429045677185,10.3320922851562,0.0,4.29827976226807,2.67296552658081,4.32192802429199,0.0,4.0,14.6641836166382,3.0,0.0,1.9035667181015,7.72361469268799,3.0,0.0,15.3283681869507,0.936448574066162,4.6258978843689,,0.0555555559694767,48.0,6.66418409347534,0.546936571598053,4.25015163421631,0.0,,0.203934460878372,0.666666686534882,3.70183181762695,0.0750824213027954,0.222222223877907,0.0394672341644764,2.08798956871033,-0.0243325233459473,8.10000038146973,1.34559619426727,,-0.0111731989309192,2.93877553939819,0.0,0.469576835632324,540.327697753906,0.0,0.0,0.636894524097443,1.55017304420471,-0.00199913000687957,0.400000005960464,3.0,,0.0,0.0,596.320495605469,0.766309440135956,0.0,0.0,-3.66034582839347e-05,0.16666667163372,0.0,0.13239449262619,0.0,0.856304705142975,3.96540641784668,2.18224716186523,0.0,109.0,,0.0,787.4267578125,2.34109139442444,0.0,0.0,5.7439980506897,686.011596679688,0.0,,2.75576376914978,0.383276641368866,0.0,262.988006591797,0.0,,2.0,20.2299995422363,3.51055836677551,0.0,,1.00749111175537,0.0,0.0,76.0,0.0,0.985879242420197,0.0,0.0,,0.0 -InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,,1.0,0.0277777779847383,233.009994506836,,0.0,7.0,0.0438152849674225,0.0,4.88675117492676,,8.35998821258545,0.0,3.30192732810974,2.61004233360291,8.16618537902832,0.0,5.65685415267944,1.91068363189697,4.0,0.0,2.0,10.3323707580566,1.0,0.0,1.07735025882721,5.98312759399414,1.0,0.0,7.33237028121948,0.566452920436859,3.78769373893738,,0.0833333358168602,36.0,2.16618514060974,0.414672315120697,3.3650438785553,0.0,,0.087630569934845,0.666666686534882,2.30453038215637,0.0269772820174694,0.16666667163372,0.0,1.4267463684082,-0.0086592398583889,6125.0,1.30473780632019,,-0.00447222637012601,2.51999998092651,0.0,0.262891709804535,381.779815673828,0.0,0.0,0.333333343267441,1.79999995231628,-0.000343370105838403,0.400000005960464,5.0,,,0.0,402.901947021484,0.0,0.0,0.0,-1.36014486997738e-05,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,1.63299322128296,0.0,62.0,,0.0,478.589752197266,0.816496610641479,0.0,0.0,1.0,320.166900634766,0.0,,0.760079681873322,0.0,0.0,85.6713714599609,0.0,,4.0,26.0200004577637,1.13807117938995,0.0,,0.303561210632324,,0.0,58.0,0.0,0.239411175251007,0.0,,,1.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.408507853746414,0.0,0.0240562614053488,133.070007324219,,0.0,18.0,0.0322748608887196,0.0,6.20668458938599,,17.592321395874,0.0,1.65096366405487,3.13915109634399,15.8783264160156,0.0,5.85380077362061,2.18723678588867,4.70043992996216,0.0,3.0,22.2062301635742,0.0,0.0,1.36651206016541,10.0080718994141,0.0,0.0,22.5391273498535,0.779776215553284,6.01974439620972,,0.0680413842201233,62.0,19.4236030578613,0.430139660835266,5.70230436325073,0.0,,0.186881586909294,0.75,4.07534074783325,0.227711036801338,0.146608799695969,0.0674854218959808,3.05712747573853,0.0267421994358301,11.0769233703613,1.92928433418274,,-0.0448130033910275,4.48148155212402,0.0,0.278170645236969,470.041442871094,0.0,2.19557762145996,1.22185516357422,2.72108840942383,-0.0838271901011467,0.428571432828903,6.0,,0.0,0.0,534.813110351562,0.0,0.200000002980232,0.0,-0.0265962667763233,0.868330419063568,0.0,0.0398475527763367,0.0,1.20511829853058,1.65096366405487,0.0,0.0,246.0,,0.0,704.638000488281,2.486496925354,0.0,0.0,0.0,640.5087890625,0.0,,3.18600940704346,0.398974478244781,0.0,394.561065673828,0.0,,3.0,111.870002746582,3.51411080360413,0.0,,0.478860557079315,0.0,0.0,135.0,0.0,0.469695717096329,0.0,0.0,,0.0 -InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.25146305561066,1.0,0.0277777779847383,652.010009765625,,0.0,16.0,0.0263114888221025,0.0,7.96372127532959,,12.7744693756104,0.0,4.25141477584839,4.3556342124939,12.3320922851562,0.0,6.01988220214844,3.78431081771851,4.58496236801147,0.0,2.0,17.6641845703125,3.0,2.44179677963257,2.53266263008118,9.19023418426514,3.0,0.0,16.6641845703125,1.11673879623413,5.55967855453491,,0.0833333358168602,58.0,10.3320922851562,0.638523519039154,5.29893016815186,0.0,,0.342682182788849,0.75,4.03225803375244,0.0754449218511581,125.0,0.135570421814919,2.33022928237915,-0.0237379856407642,10.0833330154419,1.67552864551544,0.0,-0.0129380654543638,3.80622839927673,0.0,1.11497569084167,709.911804199219,0.0,0.0,1.13807117938995,2.49307489395142,-0.00100556970573962,0.428571432828903,6.0,,0.0,0.176776692271233,787.698608398438,1.14471423625946,0.0,0.0,-4.02414480049629e-05,0.426776707172394,0.0,0.201184466481209,0.0,1.48348951339722,0.333333343267441,4.72826290130615,0.0,195.0,,0.0589255653321743,1051.29504394531,2.7505099773407,0.20412415266037,1.0,1.72030651569366,914.024597167969,1.0,,2.99178075790405,0.348461717367172,2.38110160827637,539.443115234375,1.0,,4.0,20.2299995422363,2.91074013710022,0.102062076330185,0.0,1.81191372871399,0.0,0.0,124.0,0.0,1.65470373630524,0.0,0.0,,0.0 -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,19.0400009155273,0.0,0.0,4.0,0.0,0.0,5.69027423858643,0.0,36.8510131835938,0.0,0.0,2.95194792747498,12.8069496154785,0.0,0.0,2.99647283554077,3.58496260643005,0.0,0.0,29.2324562072754,2.0,0.0,1.71428573131561,5.154700756073,0.0,0.0,34.8510131835938,0.0,2.64273452758789,4.0,0.0,22.0,0.0,0.0,2.48803377151489,2.0,0.0,0.0,0.5,1.33333337306976,0.20918470621109,0.0,0.0,0.0,-0.0697282329201698,6.0,0.0,0.0,-0.104592353105545,2.22222232818604,0.0,0.857142865657806,362.415679931641,0.0,0.0,0.0,3.0,0.0697282329201698,0.333333343267441,0.0,0.0,0.0,0.0,350.808044433594,0.0,0.0,0.0,0.0,0.0,0.0,0.551020383834839,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,342.378082275391,1.33333337306976,0.0,0.0,0.0,172.777877807617,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.94381725788116,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,1.54501390457153,0.0,0.020833333954215,106.040000915527,0.0,0.0,14.0,0.0828964710235596,0.0,7.1337308883667,,33.4982490539551,0.0,1.0,3.6501989364624,16.0213966369629,0.0,4.29827976226807,2.92770624160767,4.32192802429199,0.0,4.0,26.0427951812744,0.0,0.0,2.37327098846436,7.72361469268799,0.0,0.0,43.9105758666992,1.08358347415924,4.6258978843689,,0.0555555559694767,48.0,22.1764240264893,0.542503595352173,4.25015163421631,0.0,0.0,0.246641606092453,0.666666686534882,3.70183181762695,0.173531606793404,0.222222223877907,0.0672100484371185,2.08798956871033,-0.0163367930799723,8.10000038146973,1.34559619426727,0.0,-0.0884149819612503,2.93877553939819,0.0,0.530470132827759,703.504028320312,0.0,0.0,0.636894524097443,1.55017304420471,-0.00515924394130707,0.400000005960464,6.0,,0.0,0.0,785.960632324219,0.0,0.0,0.0,0.00207755388692021,0.16666667163372,0.0,0.220391139388084,0.0,0.856304705142975,3.96540641784668,0.0,0.0,109.0,,0.0,1028.55419921875,2.34109139442444,0.0,0.0,0.0,877.180786132812,0.0,0.0,2.75576376914978,0.383276641368866,0.0,324.748901367188,0.0,0.0,2.0,26.0200004577637,3.51055836677551,0.0,0.0,1.41554462909698,0.0,0.0,76.0,0.0,1.46738290786743,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,1.23700845241547,2.0,0.0458199754357338,328.019989013672,,0.0,21.0,0.0813846960663795,0.0,7.20324802398682,,14.5489377975464,0.0,4.50879764556885,4.06294870376587,14.6641836166382,0.0,10.5838384628296,3.06630897521973,4.70043992996216,0.0,2.0,21.3283672332764,1.0,0.0,2.142906665802,9.42228507995605,1.0,0.0,23.3246440887451,1.44834184646606,6.19837713241577,,0.128694251179695,68.0,17.3246440887451,0.94621068239212,5.66155290603638,0.0,,0.456372708082199,1.0,4.92224454879761,0.242767244577408,0.296457827091217,0.210962742567062,3.94540333747864,-0.0599709786474705,9.55102062225342,3.09712505340576,0.0,-0.00867341179400682,3.63000011444092,3.0,0.398631721735001,786.099060058594,0.0,0.200000002980232,1.76591432094574,1.64609050750732,-0.0266432091593742,0.5,4.0,,0.0,0.0,920.991394042969,0.0,0.0,0.0,-0.112055756151676,0.999250411987305,1.0,0.0820378512144089,0.0,0.936020135879517,6.08364343643188,1.21097099781036,0.0,218.0,,0.0,1287.29638671875,2.51141977310181,0.0,0.0,2.12570738792419,1231.669921875,0.0,0.0,3.88291001319885,0.366430789232254,0.0,759.052734375,0.0,0.0,4.0,34.1399993896484,5.82933282852173,0.0,0.0,0.807193577289581,0.0,0.0,126.0,1.0,1.04036831855774,3.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.261677622795105,0.0,0.0277777779847383,124.059997558594,,0.0,15.0,0.0248451996594667,0.0,5.83682155609131,,15.8178520202637,0.0,3.30192732810974,2.99887752532959,14.5462341308594,0.0,5.65685415267944,2.03061723709106,4.58496236801147,0.0,2.0,19.5420475006104,0.0,0.0,1.27134621143341,9.13782787322998,0.0,0.0,18.321475982666,0.696064651012421,5.60906076431274,,0.0833333358168602,56.0,12.9891061782837,0.407782405614853,5.16289377212524,0.0,,0.174396336078644,0.75,3.70211458206177,0.131192788481712,0.0962250456213951,0.0627942606806755,2.47831320762634,0.017369456589222,10.0833330154419,1.65307700634003,,-0.0254394002258778,4.296875,0.0,0.223606795072556,423.609893798828,0.0,1.30139529705048,1.18122553825378,2.77777767181396,7.89133046055213e-05,0.428571432828903,6.0,,0.0,0.0,473.367034912109,0.0,0.200000002980232,0.0,-0.0232344791293144,0.829344630241394,0.0,0.0248451996594667,0.0,1.0,0.333333343267441,0.0,0.0,206.0,,0.0,599.397521972656,2.0808801651001,0.0,0.0,0.0,512.763977050781,0.0,,2.0483078956604,0.333333343267441,0.0,282.708404541016,0.0,,4.0,91.6399993896484,1.94267082214355,0.0,,0.379914999008179,0.0,0.0,126.0,0.0,0.32599276304245,0.0,0.0,,0.0 -InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.378075480461121,0.0,0.0,660.070007324219,3.0,0.75,21.0,0.0,0.0,9.51802349090576,0.0,21.0068016052246,0.0,0.5,4.88291120529175,18.4873828887939,0.0,2.83482241630554,2.43217086791992,5.0,0.0,0.0,24.6404800415039,6.0,0.0,1.35116112232208,12.5520420074463,3.0,0.0,26.4799346923828,0.787681818008423,7.57811594009399,0.0,0.0,66.0,34.788459777832,0.351763039827347,5.87522745132446,0.0,3.0,0.18606473505497,1.0,4.20324802398682,0.890281796455383,0.0,0.0559016987681389,3.62589764595032,-0.734475255012512,16.0,1.56294882297516,0.0,0.798027396202087,9.07407379150391,0.0,0.167705103754997,588.899108886719,0.0,0.75,1.12993609905243,5.77777767181396,-1.23931050300598,0.5,0.0,0.0,0.0,0.0,621.6357421875,375.0,0.0,0.0,1.15104699134827,0.288675129413605,0.0,0.0279508493840694,2.83482241630554,0.818217873573303,1.5,2.4594829082489,0.0,456.0,0.0,0.0,746.401611328125,1.88553214073181,0.0,0.0,2.13413596153259,811.123657226562,0.0,0.0,3.60926818847656,0.235702261328697,0.0,803.0888671875,3.0,1.0,0.0,82.1399993896484,3.96697902679443,0.0,0.0,0.327790975570679,0.0,0.0,177.0,0.0,0.409616678953171,3.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,11.5798082351685,1.0,0.618691682815552,652.02001953125,1.0,0.0,23.0,1.62499225139618,0.0,9.44112300872803,1.0,56.0325584411621,0.0,1.0,5.51050281524658,18.9847679138184,0.0,2.94168281555176,5.95148086547852,4.58496236801147,1.0,0.0,34.9695358276367,3.0,2.37841415405273,5.50599527359009,9.14626407623291,3.0,0.120281308889389,49.1483688354492,4.40672397613525,5.41051912307739,0.0,0.656556189060211,72.0,30.6069774627686,2.56693148612976,5.93211507797241,2.0,0.0,1.38414108753204,0.333333343267441,5.80195760726929,0.156807482242584,1.70795953273773,0.509052932262421,4.22515392303467,-0.028880937024951,8.59171581268311,2.56346344947815,0.0,-0.0642595514655113,2.07939505577087,1.0,1.89839553833008,1020.95574951172,0.0,0.0,1.39059114456177,0.734693884849548,0.0177376549690962,0.25,3.0,0.0,0.0,0.232725918292999,1272.05615234375,1.14471423625946,0.0,0.0,-0.00300090503878891,0.55156683921814,0.0,1.35089671611786,0.0,1.93161869049072,2.38110160827637,2.13982629776001,0.0,156.0,0.0,0.495471209287643,2093.296875,5.8305549621582,0.246399641036987,3.77976322174072,3.43414282798767,1635.01611328125,2.0,0.0,9.18038749694824,1.57189702987671,4.24264049530029,387.035797119141,2.0,0.0,0.0,17.0699996948242,12.0092830657959,0.582085311412811,0.0,5.27369070053101,0.0,0.113835453987122,87.0,0.0,8.7316255569458,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,1.54211413860321,2.0,0.0481125228106976,512.039978027344,0.0,0.0,24.0,0.110091738402843,0.0,10.3334226608276,,33.9744453430176,0.0,6.12024211883545,5.76428174972534,22.5676593780518,0.0,16.2881202697754,4.59571695327759,5.08746290206909,0.0,6.0,34.1353187561035,0.0,0.0,2.93417930603027,12.4138488769531,0.0,0.0,33.7994995117188,1.98592627048492,8.05855083465576,,0.136082768440247,86.0,27.1353168487549,1.38129711151123,7.54687786102295,0.0,,0.715536236763,1.0,5.85482692718506,0.231458872556686,0.368390560150146,0.338123261928558,4.34612703323364,-0.0681570693850517,13.4320983886719,3.84638571739197,0.0,-0.00966802425682545,5.76000022888184,0.0,0.711188077926636,1132.21166992188,0.0,0.16666667163372,2.10235977172852,3.48444437980652,0.00286167883314192,0.5,11.0,,0.0,0.0,1292.93566894531,0.0,0.0,0.0,-0.0741478651762009,1.15802001953125,0.0,0.0527046285569668,0.0,1.3820880651474,5.28649950027466,0.0,0.0,520.0,,0.0,1726.32922363281,2.69551730155945,0.0,0.0,0.0,1621.61083984375,0.0,0.0,3.45888185501099,0.235702261328697,0.0,1218.66540527344,1.0,0.0,6.0,40.4599990844727,5.30639123916626,0.0,0.0,1.06082081794739,0.0,0.0,230.0,0.0,1.2750768661499,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,0.0,0.0,751.010009765625,0.0,0.0,7.0,0.0,0.0,7.1040678024292,0.0,10.7744693756104,0.0,11.2405834197998,4.52333450317383,9.33209228515625,0.0,0.0,2.84492707252502,4.32192802429199,0.0,0.0,8.33209228515625,2.0,0.0,1.76166725158691,7.65685415267944,1.0,0.0,7.33209180831909,1.06891012191772,4.91421365737915,0.0,0.0,34.0,6.33209180831909,0.630833625793457,3.12132024765015,0.0,0.0,0.357678383588791,0.800000011920929,1.95710682868958,0.0834003686904907,0.0,0.190416812896729,1.20710682868958,-0.0336307436227798,10.0,0.728553414344788,0.0,-0.00744553282856941,9.0,0.0,0.0,416.454711914062,0.0,0.0,0.426776707172394,9.14285755157471,-0.000603174732532352,0.444444447755814,7.0,0.0,0.0,0.0,392.544250488281,0.0,0.0,0.0,-2.04328189283842e-05,0.239276692271233,0.0,0.0,0.0,0.0,0.0,2.12520051002502,0.0,165.0,0.0,0.0,352.529296875,0.0,0.0,0.0,0.0,303.955413818359,0.0,0.0,0.0,0.0,0.0,251.611511230469,8.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.135305806994438,1.0,0.0,328.019989013672,1.0,0.0,7.0,0.0,0.0,5.88541078567505,0.0,10.5489377975464,0.0,0.333333343267441,2.95679569244385,8.99627590179443,2.0,2.37841415405273,2.22801089286804,4.16992521286011,0.0,0.0,10.7707452774048,3.0,0.0,0.725592255592346,7.27602100372314,2.0,0.0,8.66045951843262,0.307725459337234,4.16390228271484,0.0,0.0,34.0,5.33209180831909,0.198287114500999,3.48461723327637,1.0,1.0,0.0680413842201233,1.0,1.93373966217041,0.272491365671158,0.0,0.0,0.821975290775299,-0.18455383181572,9.0,0.686886727809906,0.0,0.077339380979538,4.83950614929199,1.0,0.456360816955566,322.956390380859,0.0,0.0,0.235702261328697,5.87755107879639,-0.0248608682304621,0.5,0.0,0.0,0.0,0.0,311.298675537109,0.721124768257141,0.0,0.0,-0.00335005484521389,0.0,1.0,0.0,0.5,0.696923434734344,0.333333343267441,2.21041893959045,0.0,104.0,0.0,0.0,320.116241455078,0.781474411487579,0.0,0.0,2.57512259483337,240.626846313477,0.0,0.0,0.488641947507858,0.0,0.0,179.935165405273,1.0,0.0,0.0,26.2999992370605,0.638071179389954,0.0,0.0,0.234708055853844,0.0,0.0,74.0,0.0,0.127031445503235,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,6.15604639053345,1.0,0.600748062133789,674.010009765625,1.0,0.0,19.0,1.23013472557068,0.0,7.6069188117981,0.0,11.7744693756104,0.0,1.65096366405487,4.51640272140503,12.3320922851562,0.0,3.96540641784668,4.91669368743896,4.45943164825439,1.0,0.0,21.6641845703125,3.0,3.36738610267639,4.48276376724243,8.27602100372314,3.0,0.131094351410866,20.3283672332764,2.90146565437317,4.98299884796143,0.0,0.687165200710297,66.0,3.99627590179443,1.75514721870422,5.51150321960449,1.0,0.0,0.926817417144775,1.0,5.23045110702515,0.118140250444412,1.57670629024506,0.275253593921661,3.60421967506409,-0.0253007356077433,7.63888883590698,2.29124045372009,0.0,-0.0258152820169926,1.83673465251923,1.0,1.61079835891724,759.186584472656,0.0,0.0,1.21065533161163,0.665972948074341,-0.00740462262183428,0.5,3.0,0.0,0.0,0.232725918292999,940.187744140625,1.14471423625946,0.0,0.0,-0.000549483462236822,0.436886727809906,0.0,1.24199485778809,0.0,1.80311250686646,0.5,3.13824582099915,0.0,123.0,0.0,0.513396620750427,1532.88305664062,5.36296319961548,0.246399641036987,2.82842707633972,2.44948983192444,1069.21020507812,2.0,0.0,7.61985778808594,1.51906180381775,4.24264049530029,112.637977600098,3.0,0.0,0.0,17.0699996948242,8.86732292175293,0.608571767807007,0.0,4.49470043182373,0.0,0.123199820518494,73.0,0.0,5.87306785583496,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.248114690184593,1.0,0.0277777779847383,146.039993286133,,0.0,13.0,0.0284601077437401,0.0,5.55870962142944,,13.6833953857422,0.0,4.88359355926514,2.93449974060059,12.6052093505859,1.0,6.59753942489624,1.96649312973022,4.45943164825439,0.0,2.0,16.1031150817871,0.0,0.0,1.23998939990997,8.26758480072021,0.0,0.0,15.3249225616455,0.674605369567871,5.23638200759888,,0.0833333358168602,50.0,10.1587371826172,0.408430278301239,4.43307065963745,0.0,,0.167441725730896,0.75,3.41157078742981,0.196337163448334,0.107038088142872,0.047724973410368,2.26314687728882,-0.0373060740530491,9.09090900421143,1.55943465232849,,-0.0308825224637985,4.13265323638916,0.0,0.208028450608253,428.495727539062,0.0,0.650697648525238,1.06115663051605,2.5,0.0028514452278614,0.428571432828903,5.0,,,0.0,472.4013671875,0.0,0.0,0.0,0.0136005776003003,0.582466721534729,1.0,0.0124225998297334,0.0,0.70412415266037,0.333333343267441,0.0,0.0,162.0,,0.0,582.686279296875,1.53323936462402,0.0,0.0,0.0,482.127716064453,0.0,,1.58155786991119,0.16666667163372,0.0,244.188049316406,0.0,,4.0,62.8899993896484,1.48758697509766,0.0,,0.340352326631546,,0.0,113.0,0.0,0.295987874269485,0.0,,,0.0 -InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,,1.0,0.0277777779847383,166.029998779297,,0.0,11.0,0.0684433579444885,0.0,6.72057580947876,,54.3925476074219,0.0,3.53277564048767,3.52695441246033,16.1509532928467,1.0,6.4474196434021,2.77462959289551,4.32192802429199,0.0,2.0,25.3570938110352,0.0,0.0,1.59130620956421,7.56047773361206,0.0,0.0,23.3019046783447,1.03501641750336,4.69837713241577,,0.0833333358168602,46.0,19.3019046783447,0.623056411743164,4.27587413787842,0.0,,0.229705110192299,0.666666686534882,2.91976571083069,0.120949521660805,0.131445854902267,0.0710631236433983,2.08652830123901,-0.0525766164064407,8.10000038146973,1.57210290431976,,0.00954244844615459,3.40828394889832,0.0,0.466561853885651,597.243713378906,0.0,0.0,0.603098630905151,2.28571438789368,0.00168076355475932,0.400000005960464,5.0,,,0.0,648.301635742188,0.0,0.0,0.0,-0.0527226664125919,0.328532844781876,0.0,0.0186339002102613,0.0,0.788675129413605,1.65096366405487,0.0,0.0,117.0,,0.0,795.302795410156,1.38960480690002,0.0,0.0,0.0,632.570495605469,0.0,,1.52280783653259,0.16666667163372,0.0,346.881408691406,0.0,,4.0,44.0800018310547,1.98179233074188,0.0,,0.585909008979797,,0.0,80.0,0.0,,1.0,,, -InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,0.0,176.020004272461,0.0,0.0,2.0,0.0,0.0,3.43915748596191,0.0,5.71997594833374,0.0,0.0,1.72718024253845,4.33237028121948,0.0,1.0,1.21298611164093,3.32192802429199,0.0,0.0,4.4985556602478,2.0,0.0,0.371785014867783,4.28445720672607,1.0,0.0,2.52617335319519,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.0633089244365692,0.0,0.0,0.0,-0.0145403733476996,5.0,0.0,0.0,-0.031295120716095,2.25,0.0,0.235702261328697,159.586837768555,0.333333343267441,0.0,0.0,4.0,0.01418103184551,0.333333343267441,1.0,0.0,0.0,0.0,140.715438842773,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.5,0.0,18.0,0.0,0.0,122.448280334473,0.40824830532074,0.0,0.0,1.0,49.0043754577637,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,52.0400009155273,0.0,0.0,0.0,0.136082768440247,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,2.0 -InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.957011818885803,2.0,0.0526229776442051,366.029998779297,,0.0,20.0,0.0808659642934799,0.0,9.43822479248047,,59.3925476074219,0.0,8.60926532745361,5.26788663864136,22.317138671875,0.0,12.6136083602905,3.99339318275452,4.90689039230347,0.0,3.0,33.3019065856934,2.0,0.0,2.5588014125824,10.6733617782593,0.0,0.0,32.9660911560059,1.52933609485626,7.2708568572998,,0.185395404696465,74.0,22.3686027526855,1.09436845779419,6.27715873718262,0.0,,0.539863049983978,0.800000011920929,5.1974835395813,0.212598398327827,0.190371423959732,0.248016104102135,3.85649681091309,-0.062133327126503,11.484375,3.06295156478882,0.0,-0.0262053851038218,5.36507940292358,1.0,0.545024514198303,968.427490234375,0.0,0.0,1.70388090610504,2.98224854469299,-0.0441471897065639,0.444444447755814,7.0,,0.0,0.0,1087.80200195312,0.0,0.0,0.0,0.0602943673729897,0.989195704460144,0.0,0.0340206921100616,0.0,0.814458549022675,2.70160007476807,0.0,0.0,378.0,,0.0,1398.47412109375,1.94976723194122,0.0,0.0,0.0,1271.66345214844,0.0,,2.63499188423157,0.19245009124279,0.0,922.181335449219,0.0,0.0,8.0,29.9599990844727,3.47251176834106,0.0,1.0,0.828795671463013,0.0,0.0,217.0,0.0,0.838208794593811,1.0,0.0,,0.0 -InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.273268550634384,0.0,0.0277777779847383,113.019996643066,,0.0,8.0,0.043919637799263,0.0,4.89050817489624,,16.4872226715088,0.0,3.96540641784668,2.61790370941162,10.2838296890259,0.0,4.29827976226807,1.85861170291901,4.0,0.0,2.0,14.5676584243774,0.0,0.0,1.17206525802612,5.98312759399414,0.0,0.0,15.49964427948,0.587462186813354,3.80453038215637,,0.0833333358168602,36.0,4.28382921218872,0.330576986074448,3.23902487754822,0.0,,0.087839275598526,0.333333343267441,2.54033637046814,0.126828342676163,0.16666667163372,0.0140859046950936,1.50166130065918,-0.0265416540205479,6125.0,1.02437734603882,,-0.0606669150292873,2.51999998092651,0.0,0.228213146328926,384.353973388672,0.0,0.0,0.333333343267441,1.48760330677032,0.0247080679982901,0.25,6.0,,,0.0,410.83740234375,0.0,0.0,0.0,-0.000913667725399137,0.0833333358168602,0.0,0.0422577112913132,0.0,0.471404522657394,1.0,0.0,0.0,60.0,,0.0,487.641052246094,1.13807117938995,0.0,0.0,0.0,343.093627929688,0.0,,1.04044008255005,0.16666667163372,0.0,74.1790618896484,0.0,,4.0,20.2299995422363,1.13807117938995,0.0,,0.409902840852737,0.0,0.0,54.0,0.0,0.312728554010391,0.0,0.0,,0.0 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.714704036712646,2.0,0.0277777779847383,1384.0400390625,,0.200000002980232,26.0,0.0277777779847383,0.0,12.1850347518921,,23.0978755950928,0.0,10.3424243927002,7.13541078567505,21.9925518035889,2.0,11.9466505050659,4.52452898025513,5.32192802429199,0.0,2.0,27.5414905548096,4.0,0.0,2.82898664474487,14.7946825027466,2.0,0.0,29.9851036071777,1.61302578449249,9.70190715789795,,0.0833333358168602,88.0,31.3134708404541,0.969862282276154,7.55829763412476,0.0,,0.51934140920639,0.857142865657806,5.86270046234131,0.536539912223816,0.0962250456213951,0.285608470439911,4.46201848983765,-0.324921071529388,18.0499992370605,3.31807971000671,0.0,0.174015462398529,10.6875,0.0,0.227670907974243,1005.46380615234,0.0,0.200000002980232,2.07509207725525,6.54934597015381,-0.0762209370732307,0.461538463830948,8.0,,0.0,0.0,1093.39733886719,0.0769230797886848,0.0,0.0,-0.297149538993835,1.24196720123291,0.0,0.0448895953595638,1.26491105556488,0.743570029735565,3.96540641784668,3.55308365821838,0.0,912.0,,0.0,1343.42150878906,1.94548285007477,0.0,0.0,1.24957597255707,1391.48449707031,0.0,0.0,3.09814167022705,0.248005643486977,0.0,1276.85510253906,6.0,0.0,4.0,52.5999984741211,4.37448453903198,0.0,0.0,0.505391359329224,0.0,0.0,370.0,0.0,0.659422278404236,2.0,0.0,,0.0 -InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,7.74374914169312,0.0,0.0,0.258198887109756,2.71997618675232,0.0,0.0,0.0,3.0,0.0,0.0,1.35998809337616,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,6.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,999.0009765625,0.0,0.00289858062751591,0.0,0.0,0.0,-0.00120552268344909,9.0,0.0,1.0,-0.000243767673964612,12.0,0.0,0.0,32.0300483703613,0.5,0.0,0.0,,0.0,0.999000012874603,0.0,0.0,0.0,0.0,22.0020027160645,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3000000000.0,0.0,0.0,9.55810642242432,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.3800010681152,0.0,0.0,0.0,0.0,0.0,0.0,-294967296.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.55903959274292,0.0,0.0320750139653683,566.010009765625,,0.0,13.0,0.0143443830311298,0.0,7.24817848205566,,11.3599882125854,0.0,8.56995296478271,4.18095970153809,11.498556137085,0.0,4.02643537521362,2.50783920288086,4.45943164825439,0.0,1.0,13.664740562439,4.0,0.0,1.88478338718414,8.10444831848145,2.0,0.0,13.3323707580566,1.22756779193878,5.380539894104,,0.102062076330185,48.0,10.1661853790283,0.574675142765045,3.97466635704041,0.0,,0.220677733421326,1.0,3.36525130271912,0.0899687558412552,0.0589255653321743,0.110844880342484,2.5609130859375,-0.0506680272519588,9.09090900421143,1.58377695083618,0.0,-0.00511300191283226,4.79289960861206,0.0,0.186338990926743,606.977294921875,0.0,0.0,0.686886727809906,2.5,0.00875420309603214,0.5,6.0,,0.0,0.0,650.386352539062,0.25,0.0,0.0,0.001922179129906,0.402368932962418,0.0,0.0372678004205227,0.0,0.333333343267441,0.0,3.93623065948486,0.0,158.0,,0.0,780.302124023438,1.04044008255005,0.0,0.0,0.666666686534882,718.714538574219,0.0,0.0,1.62377345561981,0.0833333358168602,0.0,477.829650878906,2.0,1.0,5.0,3.24000000953674,1.54044008255005,0.0,0.0,0.544181823730469,0.0,0.0,101.0,0.0,0.746198892593384,0.0,0.0,,0.0 -InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.104120783507824,0.0,0.0,985.039978027344,2.0,0.200000002980232,15.0,0.0,0.0,10.0303344726562,0.0,19.0978755950928,0.0,6.99169063568115,5.71874380111694,16.9925518035889,2.0,5.05460739135742,3.3754346370697,5.0,0.0,0.0,19.5414905548096,4.0,0.0,1.83992266654968,12.2257680892944,2.0,0.0,17.6567363739014,0.866504967212677,7.70190715789795,0.0,0.0,62.0,16.6567363739014,0.458305925130844,5.77925729751587,0.0,2.0,0.263675808906555,0.857142865657806,3.75321888923645,0.547123789787292,0.0,0.106891006231308,2.34330940246582,-0.360617637634277,16.0,1.63796746730804,0.0,0.186753869056702,11.484375,2.0,0.0962250456213951,628.878173828125,0.0,0.200000002980232,1.03950572013855,11.324444770813,-0.0341979824006557,0.461538463830948,4.0,0.0,0.0,0.0,623.559692382812,0.0769230797886848,0.0,0.0,-0.317960739135742,0.47052201628685,2.0,0.0,1.26491105556488,0.577350258827209,0.333333343267441,3.26492476463318,0.0,590.0,0.0,0.0,643.445922851562,0.816496610641479,0.0,0.0,0.63245552778244,599.980285644531,0.0,0.0,0.813052535057068,0.0,0.0,552.829406738281,6.0,0.0,0.0,52.5999984741211,0.977283895015717,0.0,0.0,0.12359693646431,0.0,0.0,288.0,0.0,0.115174010396004,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.217172205448151,0.0,0.0215165745466948,88.0299987792969,0.0,0.0,8.0,0.0340200066566467,0.0,4.76037120819092,0.0,16.8472099304199,0.0,2.38110160827637,2.47770094871521,10.6161994934082,0.0,2.94168281555176,1.67135083675385,4.0,0.0,2.0,15.3905649185181,2.0,0.0,1.0306168794632,5.98312759399414,0.0,0.0,15.8872041702271,0.496889412403107,3.80453038215637,1.0,0.0833333358168602,36.0,4.28382921218872,0.268360584974289,3.23902487754822,0.0,0.0,0.0680400133132935,0.333333343267441,2.54033637046814,0.198529660701752,0.16666667163372,0.0109108947217464,1.50166130065918,-0.0806084275245667,6125.0,1.02437734603882,0.0,-0.0610317252576351,2.51999998092651,0.0,0.191322863101959,358.554626464844,0.0,0.0,0.333333343267441,1.48760330677032,0.0654327645897865,0.25,3.0,0.0,0.0,0.0,383.054168701172,0.0,0.0,0.0,-0.0230574384331703,0.0833333358168602,0.0,0.0327326841652393,0.0,0.471404522657394,1.0,0.0,0.0,60.0,0.0,0.0,455.068756103516,1.13807117938995,0.0,0.0,0.0,321.199066162109,0.0,0.0,1.04044008255005,0.16666667163372,0.0,69.921630859375,0.0,0.0,3.0,33.1199989318848,1.13807117938995,0.0,1.0,0.342407494783401,0.0,0.0,54.0,0.0,0.256613433361053,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,0.0,0.0,1582.01000976562,0.0,0.0,11.0,0.0,0.0,10.0626316070557,0.0,14.3599882125854,0.0,19.1782283782959,6.61535501480103,13.1661853790283,0.0,0.0,4.32420921325684,4.80735492706299,0.0,0.0,12.1661853790283,2.0,0.0,2.80767750740051,10.4852809906006,1.0,0.0,11.1661853790283,1.80855107307434,6.91421365737915,0.0,0.0,50.0,10.1661853790283,1.15383875370026,4.5355339050293,0.0,0.0,0.727498888969421,0.857142865657806,2.95710682868958,0.0296331718564034,0.0,0.451919376850128,1.91421353816986,-0.0120891109108925,14.0,1.22855341434479,0.0,-0.00252518872730434,13.0,0.0,0.0,672.7998046875,0.0,0.0,0.780330061912537,13.0909090042114,-0.000196016044355929,0.461538463830948,11.0,0.0,0.0,0.0,645.845764160156,0.0,0.0,0.0,-6.19201682638959e-06,0.489276707172394,0.0,0.0,0.0,0.0,0.0,2.26892328262329,0.0,455.0,0.0,0.0,603.118774414062,0.0,0.0,0.0,0.0,552.595642089844,0.0,0.0,0.0,0.0,0.0,498.20947265625,12.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,254.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.484732776880264,0.0,0.0240562614053488,373.049987792969,,0.0,17.0,0.0344681032001972,0.0,7.18846654891968,,16.0433826446533,0.0,2.44948983192444,3.8153703212738,15.1034860610962,0.0,6.39105892181396,2.41074442863464,4.70043992996216,0.0,3.0,20.0996704101562,2.0,0.0,1.50960218906403,9.84493541717529,1.0,0.0,20.0172805786133,0.938047885894775,6.14706563949585,,0.0680413842201233,60.0,17.6532287597656,0.542672276496887,5.35290861129761,0.0,,0.23803748190403,0.75,3.91988563537598,0.269734919071198,0.155437618494034,0.114446640014648,3.04739737510681,-0.0573972910642624,11.0769233703613,2.15503549575806,,-0.0400949828326702,5.02422142028809,0.0,0.253192245960236,569.604309082031,0.0,0.5,1.20045137405396,3.0,-0.0959697291254997,0.428571432828903,6.0,,0.0,0.0,631.015258789062,0.0,0.0,0.0,-0.038511835038662,0.754487633705139,0.0,0.0322748608887196,0.400000005960464,0.909242510795593,1.65096366405487,1.33748066425323,0.333333343267441,250.0,,0.0,809.54248046875,1.88713550567627,0.0,0.0,0.669432938098907,750.838500976562,0.0,,2.71081566810608,0.232307806611061,0.0,511.282897949219,1.0,,3.0,81.0699996948242,3.3209023475647,0.0,,0.454575330018997,0.0,0.0,141.0,0.0,0.509370684623718,0.0,0.0,,1.0 -InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.995388627052307,1.0,0.137133896350861,1344.0400390625,,0.5,27.0,0.101206243038177,0.0,11.9560508728027,,23.6833953857422,0.0,18.127649307251,7.36116933822632,25.1590156555176,1.0,13.060170173645,5.21687841415405,5.39231729507446,0.0,3.0,33.4869499206543,2.0,0.0,3.70294976234436,14.4933528900146,0.0,0.117851130664349,29.6570148468018,2.54104065895081,10.3264999389648,,0.336770117282867,106.0,23.1587371826172,1.67231631278992,8.78997230529785,0.0,,0.74518209695816,0.857142865657806,7.37469148635864,0.541386127471924,0.369226783514023,0.430970817804337,5.90017509460449,-0.390207439661026,15.8790168762207,4.36853170394897,0.0,0.15945890545845,8.0222225189209,4.0,0.378584206104279,1235.34497070312,0.0,0.0,2.67214632034302,4.48753452301025,-0.0404978170990944,0.461538463830948,8.0,,0.0,0.0,1390.98779296875,0.0,0.0,0.0,-0.0060733538120985,1.91190683841705,4.0,0.0402412042021751,0.210818514227867,0.939826428890228,1.74020218849182,0.0,0.0,1131.0,,0.0,1784.51037597656,2.34792923927307,0.0,0.0,0.0,1595.63342285156,0.0,0.0,3.40674638748169,0.201184466481209,0.0,1232.630859375,6.0,1.0,3.0,38.7700004577637,3.89488863945007,0.0,0.0,0.795466125011444,0.0,0.0294627826660872,479.0,0.0,1.01061379909515,1.0,0.0,,0.0 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,0.0,0.0,1365.01000976562,0.0,0.0,10.0,0.0,0.0,9.57106781005859,0.0,13.3599882125854,0.0,13.4067392349243,6.12132024765015,12.3323707580566,0.0,0.0,3.87132024765015,4.70043992996216,0.0,0.0,11.3323707580566,4.0,0.0,2.41421365737915,9.77817440032959,2.0,0.0,10.3323707580566,1.47855341434479,6.41421365737915,0.0,0.0,46.0,9.33237075805664,0.883883476257324,4.1819806098938,0.0,0.0,0.489276707172394,1.0,2.70710682868958,0.0639917030930519,0.0,0.301776707172394,1.73743689060211,-0.0352888740599155,13.0,1.10355341434479,0.0,-7.01408644090407e-05,12.0,0.0,0.0,607.655700683594,0.0,0.0,0.691941738128662,12.0,0.00270004174672067,0.5,8.0,0.0,0.0,0.0,579.352478027344,0.0833333358168602,0.0,0.0,0.000595284102018923,0.426776707172394,0.0,0.0,0.0,0.0,0.0,4.15651702880859,0.0,364.0,0.0,0.0,536.286193847656,0.0,0.0,0.0,0.0,486.080657958984,0.0,0.0,0.0,0.0,0.0,432.689544677734,10.0,0.0,0.0,12.0299997329712,0.0,0.0,0.0,0.0,1.0,0.0,216.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.395844787359238,2.0,0.0277777779847383,124.040000915527,,0.0,15.0,0.0277777779847383,0.0,5.89050817489624,,16.8661212921143,0.0,4.94145393371582,3.11192059516907,13.9115409851074,0.0,6.26120090484619,2.1903669834137,4.58496236801147,0.0,2.0,23.4176731109619,1.0,1.74706780910492,1.31899738311768,9.19023418426514,0.0,0.0,18.8230819702148,0.765069484710693,5.53702354431152,,0.0833333358168602,58.0,14.8230810165405,0.461895495653152,5.50382852554321,0.0,,0.16195285320282,1.0,3.58490467071533,0.349306643009186,0.100592233240604,0.0629374012351036,2.4483540058136,-0.176426112651825,10.0833330154419,1.93622601032257,,0.0404129661619663,3.80622839927673,0.0,0.300806999206543,440.087921142578,0.0,0.0,1.01307117938995,2.77777767181396,0.0275987070053816,0.5,4.0,,,0.0134987309575081,492.637237548828,0.0,0.0,0.0,-0.0216557867825031,0.534517824649811,0.0,0.0357142873108387,0.0,1.71448707580566,0.5,0.0,0.0,193.0,,0.00449957698583603,635.586669921875,2.30946588516235,0.288675129413605,1.15470051765442,0.0,537.312866210938,1.0,,2.58978915214539,0.433012694120407,0.0,325.811096191406,0.0,,4.0,23.7900009155273,3.20201301574707,0.144337564706802,,0.435035198926926,0.0,0.0,112.0,0.0,0.417628526687622,0.0,0.0,,0.0 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,0.0,80.0199966430664,1.0,0.0,2.0,0.0,0.0,3.31649661064148,0.0,6.54893827438354,0.0,0.0,1.31649661064148,4.99627590179443,1.0,0.0,0.695705771446228,3.32192802429199,0.0,0.0,5.43865299224854,1.0,0.0,0.287457466125488,4.28445720672607,2.0,0.0,2.33209204673767,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,0.0,1.0,0.0,0.5,0.816496610641479,0.279182076454163,0.0,0.0,0.0,-0.17918872833252,5.0,0.0,0.0,0.0687391087412834,2.25,0.0,0.0833333358168602,96.6699295043945,0.0,0.0,0.0,4.0,-0.0291414204984903,0.333333343267441,0.0,0.0,0.0,0.0,82.7786712646484,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.40824830532074,0.0,0.0,0.0,18.0,0.0,0.0,73.9076538085938,0.40824830532074,0.0,0.0,1.41421353816986,32.7976722717285,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,19.0,0.0,0.0,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.0,195.0,0.0,0.0,4.0,0.0,0.0,4.41421365737915,0.0,6.0,0.0,0.0,1.95710682868958,5.0,2.0,0.0,1.56066012382507,3.58496260643005,0.0,0.0,6.0,2.0,0.0,0.728553414344788,5.154700756073,2.0,0.0,4.0,0.0,2.64273452758789,0.0,0.0,22.0,0.0,0.0,2.48803377151489,0.0,0.0,0.0,0.5,1.33333337306976,0.00322314188815653,0.0,0.0,0.0,-0.000661304569803178,6.0,0.0,0.0,-0.00161157094407827,2.22222232818604,0.0,0.353553384542465,265.777587890625,0.0,0.0,0.0,3.0,0.000661304569803178,0.333333343267441,0.0,0.0,0.0,0.0,249.354232788086,2.28942847251892,0.0,0.0,0.0,0.0,0.0,125.0,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,258.468414306641,1.33333337306976,0.0,0.0,5.65685415267944,142.002975463867,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.603553414344788,0.0,0.0,24.0,2.0,0.0,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,,1.0,0.020833333954215,86.0400009155273,,0.0,15.0,0.125377893447876,0.0,9.6200532913208,,233.41178894043,0.0,1.5,4.88737678527832,30.6301174163818,0.0,6.60385465621948,4.22468376159668,4.45943164825439,0.0,4.0,54.0940475463867,0.0,0.0,2.79061579704285,8.43072128295898,0.0,0.0,80.4097900390625,2.3981773853302,5.14706563949585,,0.0555555559694767,52.0,158.566802978516,0.820835173130035,4.55936288833618,0.0,,0.640674769878387,0.5,3.78272390365601,0.200350314378738,0.205950379371643,0.0974783599376678,2.47126626968384,-0.0298891365528107,9.09090900421143,1.70471298694611,,-0.0506889298558235,3.59999990463257,0.0,0.871160089969635,1178.51342773438,0.0,0.0,0.922798097133636,1.9753086566925,0.0202287714928389,0.333333343267441,5.0,,,0.0,1304.70703125,0.0,0.0,0.0,-0.0633043423295021,0.300789654254913,0.0,0.163663417100906,0.0,0.867978751659393,3.53277564048767,0.0,0.0,148.0,,0.0,1688.34057617188,2.11262774467468,0.0,0.0,0.0,1492.44885253906,0.0,,2.67232036590576,0.272165536880493,0.0,752.445556640625,0.0,,2.0,44.0200004577637,3.43565249443054,0.0,,1.52787613868713,,0.0,99.0,0.0,2.76508402824402,0.0,,,0.0 -InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,80.0199966430664,0.0,0.0,2.0,0.0,0.0,4.55224370956421,0.0,20.4255065917969,0.0,0.0,2.44203591346741,7.90347480773926,0.0,1.0,1.98872208595276,3.32192802429199,0.0,0.0,9.85521221160889,2.0,0.0,0.987800717353821,4.28445720672607,1.0,0.0,11.6644906997681,0.0,2.27005553245544,2.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.0941488593816757,0.0,0.0,0.0,-0.0215894691646099,5.0,0.0,0.0,-0.0465281717479229,2.25,0.0,0.462910056114197,218.053359985352,0.0,0.0,0.0,4.0,0.0210432112216949,0.333333343267441,1.0,0.0,0.0,0.0,194.4990234375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.5,0.0,18.0,0.0,0.0,164.844085693359,0.40824830532074,0.0,0.0,1.0,63.4055480957031,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.524890661239624,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0370370373129845,114.0,,0.0,3.0,0.0,0.0,3.46410155296326,,6.0,0.0,9.12546539306641,2.0,6.0,0.0,0.0,1.15470051765442,3.58496260643005,0.0,0.0,6.0,0.0,0.0,0.666666686534882,4.24264049530029,0.0,0.0,3.0,0.38490018248558,3.0,,125.0,24.0,0.0,0.222222223877907,2.12132024765015,0.0,,0.0,0.0,1.5,0.0,0.0,0.0,1.06066012382507,0.0,4.16666650772095,0.75,,0.0,2.22222232818604,0.0,0.0,233.878387451172,0.0,0.0,0.0,1.33333337306976,0.0,0.0,6.0,,,0.0,233.878387451172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,,0.0,233.878387451172,0.0,0.0,0.0,0.0,116.939193725586,0.0,,0.0,0.0,0.0,0.0,0.0,,6.0,0.0,0.0,0.0,,0.0,,0.0,36.0,0.0,0.0,0.0,,,0.0 -InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0586271733045578,0.0,0.0,412.010009765625,0.0,0.0,7.0,0.0,0.0,5.9303412437439,0.0,9.77446937561035,0.0,4.83240985870361,3.45090413093567,8.33209228515625,0.0,2.64805960655212,2.17824625968933,4.16992521286011,0.0,0.0,8.66418361663818,1.0,0.0,1.27350127696991,7.11288404464722,1.0,0.0,7.66418409347534,0.671020090579987,4.30806064605713,0.0,0.0,32.0,5.33209180831909,0.339981645345688,3.009202003479,1.0,0.0,0.17838516831398,0.75,1.99740028381348,0.0947911664843559,0.0,0.0416666679084301,0.946923434734344,-0.0441078767180443,9.0,0.535074770450592,0.0,-0.00416907155886292,6125.0,0.0,0.0912870913743973,348.017974853516,0.0,0.0,0.348461717367172,5.87755107879639,0.000961046782322228,0.428571432828903,5.0,0.0,0.0,0.0,333.520843505859,0.142857149243355,0.0,0.0,-7.7647615398746e-05,0.102062076330185,0.0,0.0,0.0,0.288675129413605,0.0,3.37701892852783,0.0,110.0,0.0,0.0,320.554992675781,0.492799282073975,0.0,0.0,0.63245552778244,263.316528320312,0.0,0.0,0.348461717367172,0.0,0.0,188.75129699707,4.0,0.0,0.0,20.2299995422363,0.246399641036987,0.0,0.0,0.117254346609116,0.0,0.0,85.0,0.0,0.082911342382431,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.302749425172806,2.0,0.0,385.010009765625,1.0,0.0,8.0,0.0,0.0,5.84740591049194,0.0,8.77446937561035,0.0,0.333333343267441,3.17242455482483,7.33209180831909,1.0,2.82842707633972,2.3807315826416,4.0,0.0,0.0,8.33209228515625,3.0,0.0,1.75616919994354,6.56891393661499,3.0,0.0,8.66418361663818,0.505908012390137,3.71874403953552,0.0,0.0,30.0,4.66418409347534,0.0555555559694767,2.77106428146362,2.0,0.0,0.0,0.666666686534882,2.25930571556091,0.130903840065002,0.0,0.0,0.804737865924835,-0.0452871806919575,8.0,0.16666667163372,0.0,-0.0154798505827785,3.9375,0.0,0.428152352571487,337.836486816406,0.0,0.0,0.0,2.8125,-0.00441589532420039,0.400000005960464,1.0,0.0,0.0,0.0,335.172180175781,0.908560276031494,0.0,0.0,-0.000265082897385582,0.0,1.0,0.136082768440247,0.0,0.471404522657394,1.0,2.62074136734009,0.0,68.0,0.0,0.0,361.222198486328,1.27614235877991,0.0,0.0,3.53277564048767,289.51123046875,0.0,0.0,1.13807117938995,0.16666667163372,0.0,115.820037841797,1.0,0.0,0.0,17.0699996948242,0.666666686534882,0.0,0.0,1.01458752155304,0.0,0.0,52.0,0.0,0.697546303272247,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.652977764606476,1.0,0.020833333954215,373.040008544922,,0.25,19.0,0.0383554250001907,0.0,7.4040093421936,,16.0978755950928,0.0,1.14471423625946,3.62742948532104,14.9925518035889,1.0,7.06555128097534,2.38030982017517,4.70043992996216,0.0,4.0,19.3246440887451,0.0,0.0,1.66720950603485,9.84493541717529,2.0,0.0,22.3209190368652,0.992534101009369,6.22307538986206,,0.0555555559694767,60.0,21.5328044891357,0.580881655216217,4.96339273452759,0.0,,0.249732464551926,0.75,4.25073385238647,0.569504976272583,0.173406690359116,0.0942435786128044,3.40281295776367,-0.21348075568676,11.0769233703613,2.31909418106079,0.0,-0.00588900409638882,5.02422142028809,0.0,0.263685464859009,595.540466308594,0.0,0.25,1.27050149440765,2.47933888435364,-0.353058606386185,0.428571432828903,5.0,,0.0,0.0,670.293884277344,0.16666667163372,0.0,0.0,0.496864795684814,0.641010880470276,1.0,0.035644244402647,0.903602004051208,0.742575824260712,3.53277564048767,1.55976951122284,0.0,238.0,,0.0,884.554748535156,1.91646718978882,0.0,0.0,2.39767932891846,867.864990234375,0.0,,3.18009567260742,0.164266422390938,0.0,591.192504882812,0.0,,2.0,55.7599983215332,3.91641092300415,0.0,0.0,0.56430584192276,0.0,0.0,131.0,0.0,0.662814736366272,0.0,0.0,,0.0 -InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.627822995185852,1.0,0.0240562614053488,184.020004272461,,0.0,10.0,0.0620917864143848,0.0,5.81315803527832,,17.4872226715088,0.0,1.65096366405487,3.02858734130859,11.2838296890259,0.0,5.85380077362061,2.3406867980957,4.16992521286011,0.0,3.0,16.5676593780518,1.0,0.0,1.56560659408569,6.85337114334106,1.0,0.0,16.5193958282471,0.746419429779053,4.19837713241577,,0.0680413842201233,42.0,6.61592149734497,0.452038556337357,3.87279200553894,0.0,,0.142817467451096,0.666666686534882,2.86036610603333,0.115807622671127,0.20412415266037,0.0272772368043661,1.81676292419434,-0.0340365767478943,7.11111116409302,1.33160018920898,,-0.00624568201601505,2.72222232818604,0.0,0.382536590099335,475.268951416016,0.0,0.0,0.504473328590393,1.70414197444916,-0.00392936496064067,0.400000005960464,5.0,,,0.0,516.411743164062,0.0,0.0,0.0,-0.0500437505543232,0.0680413842201233,0.0,0.0944911167025566,0.0,0.760079681873322,1.65096366405487,1.04004192352295,0.0,84.0,,0.0,646.012878417969,1.47827804088593,0.0,0.0,1.65096366405487,488.549041748047,0.0,,1.55802857875824,0.16666667163372,0.0,164.402740478516,0.0,,3.0,20.2299995422363,2.07593297958374,0.0,,0.752112150192261,,0.0,67.0,0.0,0.588023960590363,0.0,,,0.0 -InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,7.05000019073486,0.0,0.0,6.0,0.0,0.0,6.74681758880615,0.0,45.5637664794922,0.0,0.0,3.29882264137268,15.7586870193481,0.0,0.0,4.30751323699951,3.80735492706299,0.0,0.0,49.6097030639648,2.0,0.0,2.22692251205444,6.07735013961792,0.0,0.0,52.2765197753906,0.0,2.94337558746338,5.0,0.0,30.0,0.0,0.0,3.52072596549988,1.0,0.0,0.0,0.5,1.73205077648163,0.249357908964157,0.0,0.0,0.0,-0.0902454033493996,7.0,0.0,0.0,-0.121731474995613,1.85185182094574,0.0,2.21354651451111,522.301208496094,0.0,0.0,0.0,2.66666674613953,0.0872979238629341,0.333333343267441,0.0,0.0,0.0,0.420848786830902,541.497863769531,0.0,0.0,0.0,0.0,0.0,0.0,1.43159306049347,0.0,1.65470051765442,0.0,0.0,0.0,42.0,0.0,0.541091322898865,628.735656738281,2.5980761051178,0.288675129413605,1.0,0.0,319.885223388672,1.0,0.0,0.577350258827209,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,3.78763914108276,0.0,0.0,29.0,0.0,0.954395353794098,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.848528146743774,0.0,0.150000005960464,385.019989013672,0.0,0.0,7.0,0.212132036685944,0.0,5.1370677947998,0.0,8.7199764251709,0.0,7.32539033889771,3.39736652374268,9.99711132049561,0.0,0.0,2.68328166007996,4.0,0.0,0.0,12.9971113204956,6.0,0.0,2.19736671447754,5.39734125137329,0.0,0.0,7.35998821258545,1.51934850215912,3.94948983192444,0.0,0.25,42.0,0.0,1.20000004768372,3.46410155296326,0.0,0.0,0.424264073371887,0.0,2.94948983192444,0.193961963057518,0.353553384542465,0.150000005960464,2.28023886680603,-0.121226221323013,4.83950614929199,2.0,0.0,-0.096980981528759,1.75,0.0,0.31622776389122,427.7392578125,0.0,0.0,0.70710676908493,0.800000011920929,0.121226221323013,0.0,0.0,0.0,0.0,0.0,488.227203369141,0.0,0.333333343267441,0.0,0.0,0.25,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,54.0,0.0,0.0,639.734252929688,0.866025388240814,0.0,0.0,0.0,365.376647949219,0.0,0.0,1.11237239837646,0.0,0.0,0.0,6.0,2.0,0.0,6.48000001907349,1.41421353816986,0.0,0.0,0.670820415019989,0.0,0.0,54.0,0.0,0.774341642856598,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.447082191705704,0.0,0.0555555559694767,466.029998779297,0.0,0.0,18.0,0.0475256592035294,0.0,7.92147779464722,,17.3234062194824,0.0,8.69190216064453,4.49819612503052,17.3283672332764,0.0,12.3619976043701,3.0898642539978,4.90689039230347,0.0,4.0,23.6567363739014,0.0,0.0,1.90914392471313,10.6733617782593,0.0,0.0,20.6567363739014,1.16444194316864,7.23718357086182,,0.16666667163372,74.0,13.3283681869507,0.784001350402832,6.48749780654907,0.0,1.0,0.28869241476059,1.0,4.93752384185791,0.3113794028759,0.284517794847488,0.14853872358799,3.60103964805603,-0.109300218522549,11.484375,3.21497464179993,0.0,-0.0246657505631447,5.36507940292358,0.0,0.285153955221176,757.068176269531,0.0,0.100000001490116,1.65425360202789,3.5,-0.0260392632335424,0.5,12.0,,0.0,0.0,845.770385742188,0.0,0.0,0.0,-0.140042334794998,1.06531405448914,0.0,0.0,0.400000005960464,0.985598564147949,1.53261888027191,0.0,0.0,404.0,0.0,0.0,1080.40161132812,1.62954914569855,0.0,0.0,0.0,928.997131347656,0.0,0.0,1.96420383453369,0.0,0.0,640.563598632812,0.0,0.0,8.0,49.689998626709,2.76322031021118,0.0,0.0,0.397308826446533,0.0,0.0,240.0,0.0,0.416819870471954,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.2559854388237,1.0,0.0320750139653683,619.0,,0.0,10.0,0.0226804614067078,0.0,7.21517848968506,,11.0,0.0,13.4157161712646,4.47134399414062,11.0,0.0,4.79707670211792,2.94270539283752,4.45943164825439,0.0,1.0,12.0,1.0,0.0,1.911829829216,7.94131135940552,1.0,0.0,10.0,1.22380137443542,5.43185186386108,,0.102062076330185,46.0,7.0,0.754431247711182,3.99981784820557,0.0,,0.396628767251968,1.0,2.94067072868347,0.0,0.0721687823534012,0.202804580330849,2.15882754325867,0.0,9.09090900421143,1.57320654392242,,0.0,5625.0,0.0,0.117851130664349,567.954345703125,0.0,0.0,0.781474411487579,3.78698229789734,0.0,0.5,9.0,,,0.0,588.853271484375,0.0,0.0,0.0,0.0,0.450523793697357,0.0,0.0,0.0,0.20412415266037,0.0,2.186856508255,0.0,182.0,,0.0,651.755249023438,0.433012694120407,0.0,0.0,0.200000002980232,538.91259765625,0.0,,0.61237245798111,0.0,0.0,363.178253173828,4.0,,5.0,0.0,0.649519026279449,0.0,,0.219416096806526,0.0,0.0,135.0,0.0,0.273001730442047,0.0,,,0.0 -InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.282295405864716,1.0,0.0277777779847383,199.029998779297,,0.0,12.0,0.0263114888221025,0.0,5.20382833480835,,11.9089260101318,0.0,3.96540641784668,2.77456378936768,10.8303689956665,1.0,5.55315780639648,1.86575591564178,4.32192802429199,0.0,2.0,14.7159271240234,0.0,0.0,1.1591705083847,7.56047773361206,0.0,0.0,13.9928302764893,0.673885881900787,4.71521425247192,,0.0833333358168602,46.0,10.6565818786621,0.349902540445328,4.16961240768433,0.0,,0.101720884442329,0.666666686534882,3.03412985801697,0.17640009522438,0.131445854902267,0.0325227901339531,2.33534574508667,-0.0547796674072742,8.10000038146973,1.34171581268311,,0.00393019709736109,3.40828394889832,0.0,0.192620202898979,451.836090087891,0.0,0.25,0.565641164779663,1.99111115932465,-0.0928781479597092,0.400000005960464,5.0,,,0.0,495.088043212891,0.0,0.0,0.0,0.0563371740281582,0.240562617778778,0.0,0.0347713306546211,0.0,0.705118358135223,2.38110160827637,0.0,0.0,114.0,,0.0,618.068481445312,1.49826681613922,0.0,0.0,0.0,516.705200195312,0.0,,2.17455840110779,0.232307806611061,0.0,269.640167236328,0.0,,4.0,64.3099975585938,2.13370633125305,0.0,,0.351003617048264,,0.0,76.0,0.0,0.361334472894669,1.0,,,0.0 -InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,1.0,0.0,195.009994506836,1.0,0.0,4.0,0.0,0.0,4.48559856414795,0.0,6.77446889877319,0.0,0.0,2.14749979972839,5.33209180831909,0.0,0.0,1.76535093784332,3.58496260643005,0.0,0.0,6.66418409347534,3.0,0.0,0.813052535057068,5.154700756073,3.0,0.0,4.66418409347534,0.0,2.64273452758789,0.0,0.0,22.0,0.0,0.0,2.48803377151489,1.0,0.0,0.0,0.5,1.33333337306976,0.120105996727943,0.0,0.0,0.0,-0.0240783374756575,6.0,0.0,0.0,-0.0323649272322655,2.22222232818604,1.0,0.406526267528534,198.163223266602,0.0,0.0,0.0,3.0,-0.00360973225906491,0.333333343267441,0.0,0.0,0.0,0.0,185.135986328125,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,190.266815185547,1.33333337306976,0.0,0.0,4.24264049530029,103.847145080566,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.642228543758392,0.0,0.0,24.0,0.0,0.0,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.932364940643311,2.0,0.0641500279307365,721.02001953125,,0.0,18.0,0.0453609228134155,0.0,9.46307468414307,,22.9022216796875,0.0,17.7703399658203,6.10874891281128,22.8959693908691,0.0,8.5883092880249,4.51851749420166,5.0,0.0,2.0,25.0037536621094,2.0,0.0,3.07750964164734,11.2173318862915,0.0,0.0,25.3433246612549,2.2628321647644,7.84333658218384,,0.20412415266037,76.0,23.0075092315674,1.48425757884979,6.58464813232422,0.0,,0.779232621192932,1.0,4.92089414596558,0.0855067819356918,0.144337564706802,0.480949580669403,4.07997989654541,-0.000431486434536055,12.4567470550537,3.04322981834412,,-0.0375295095145702,6.66666650772095,0.0,0.412700355052948,1149.38122558594,0.0,0.0,1.47831320762634,4.42361116409302,-0.00435106921941042,0.5,10.0,,0.0,0.0,1262.38073730469,0.0,0.0,0.0,-0.000480742077343166,0.977283895015717,0.0,0.0,0.0,0.696923434734344,0.25,0.0,0.0,495.0,,0.0,1564.95715332031,1.14638590812683,0.0,0.0,0.0,1371.00256347656,0.0,,1.91570425033569,0.0,0.0,1124.48022460938,2.0,,10.0,36.2799987792969,2.25047874450684,0.0,,0.653543412685394,0.0,0.0,263.0,0.0,0.948285043239594,0.0,0.0,,0.0 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0833333358168602,0.0,0.0,657.010009765625,0.0,0.0,6.0,0.0,0.0,6.69023466110229,0.0,9.35998821258545,0.0,5.67623996734619,4.026038646698,8.16618537902832,0.0,1.91925978660583,2.82661914825439,4.16992521286011,0.0,0.0,8.33237075805664,2.0,0.0,1.513019323349,7.11288404464722,2.0,0.0,6.16618537902832,0.893089532852173,4.27005577087402,0.0,0.0,32.0,5.16618537902832,0.5065096616745,3.24318218231201,1.0,0.0,0.263049721717834,0.75,1.63502776622772,0.0270459596067667,0.0,0.160987630486488,0.979362547397614,-0.008552186191082,9.0,0.567513883113861,0.0,-0.00479573383927345,6125.0,0.0,0.235702261328697,397.029541015625,0.0,0.0,0.306186228990555,8.0,-0.000169157283380628,0.428571432828903,6.0,0.0,0.0,0.0,376.363250732422,0.142857149243355,0.0,0.0,-5.81604672333924e-06,0.20412415266037,0.0,0.0,0.0,0.40824830532074,0.0,3.20884418487549,0.0,114.0,0.0,0.0,357.642852783203,0.288675129413605,0.0,0.0,0.816496610641479,273.8193359375,0.0,0.0,0.20412415266037,0.0,0.0,218.594940185547,5.0,0.0,0.0,26.0200004577637,0.144337564706802,0.0,0.0,0.16666667163372,0.0,0.0,87.0,0.0,0.117851130664349,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.398121684789658,0.0,0.0589255653321743,305.019989013672,0.0,0.0,7.0,0.0416666679084301,0.0,6.48509359359741,1.0,52.0325584411621,0.0,5.08567523956299,4.22960424423218,14.3168592453003,0.0,3.04182171821594,2.79036498069763,4.0,0.0,0.0,15.6489515304565,2.0,0.0,2.16826391220093,5.81999111175537,0.0,0.0,20.8467426300049,1.43975079059601,3.9318516254425,0.0,0.102062076330185,34.0,14.3053512573242,0.96167778968811,2.91228413581848,1.0,1.0,0.399506777524948,0.666666686534882,2.30209517478943,0.201386258006096,0.0721687823534012,0.163663417100906,1.59538793563843,-0.0879903137683868,6125.0,1.10517168045044,0.0,-0.0628165900707245,3.11111116409302,0.0,0.117851130664349,427.403930664062,0.0,0.0,0.348461717367172,1.79999995231628,0.0685847923159599,0.400000005960464,4.0,0.0,0.0,0.0,438.240386962891,0.0,0.0,0.0,-0.0143641354516149,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,0.0,0.0,485.792266845703,0.492799282073975,0.0,0.0,0.0,362.769256591797,0.0,0.0,0.594861328601837,0.0,0.0,144.529846191406,5.0,0.0,0.0,9.22999954223633,0.492799282073975,0.0,0.0,0.398121684789658,0.0,0.0,60.0,0.0,0.504103541374207,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,34.0400009155273,0.0,0.0,3.0,0.0,0.0,2.7882137298584,0.0,11.2806015014648,0.0,0.0,1.23672783374786,7.07744741439819,0.0,0.0,0.7732914686203,3.58496260643005,0.0,0.0,13.5835800170898,2.0,1.0,0.179284289479256,5.207106590271,0.0,0.0,6.32124996185303,0.0,2.56066012382507,0.0,0.0,24.0,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.5,1.06066012382507,0.392981857061386,0.0,0.0,0.0,-0.152863025665283,6.0,0.0,0.0,-0.149634882807732,1.63265311717987,0.0,0.178520336747169,63.1689567565918,0.0,0.0,0.0,5.33333349227905,0.106006979942322,0.333333343267441,0.0,0.0,0.0,0.0190900880843401,59.6335906982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,28.0,3.0,0.0,65.4271621704102,1.06066012382507,0.353553384542465,0.0,0.0,25.3565063476562,1.0,0.0,0.353553384542465,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.067763090133667,0.0,0.0,24.0,0.0,0.00853734742850065,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.625695884227753,2.0,0.0320750139653683,652.010009765625,,0.0,11.0,0.0226804614067078,0.0,7.74817848205566,,12.7744693756104,0.0,9.56307411193848,4.34139728546143,12.3320922851562,0.0,4.44554471969604,3.79803276062012,4.58496236801147,0.0,1.0,16.9962768554688,2.0,2.08548188209534,1.86830317974091,9.02709770202637,2.0,0.0,11.3320922851562,1.09491646289825,5.57829809188843,,0.102062076330185,56.0,8.33209228515625,0.803800761699677,5.60337114334106,0.0,,0.352963477373123,0.75,3.02733063697815,0.0705168694257736,0.0721687823534012,0.177594408392906,2.11295175552368,-0.0162840001285076,10.0833330154419,1.77733075618744,,-0.0185532737523317,4.296875,0.0,1.01123905181885,637.036560058594,0.0,0.0,0.823749899864197,4.59183692932129,-0.000406778097385541,0.428571432828903,7.0,,0.0,0.15811388194561,681.915161132812,0.5,0.0,0.0,-1.39547664730344e-05,0.48041707277298,0.0,0.0,0.0,1.76478433609009,0.0,3.10599422454834,0.0,217.0,,0.0,836.765686035156,1.18301272392273,0.353553384542465,0.333333343267441,0.5,620.172973632812,1.0,,1.26549184322357,0.0,2.0,446.368988037109,2.0,,5.0,20.2299995422363,1.50829112529755,0.0,,0.693022906780243,0.0,0.0,133.0,0.0,0.604349613189697,0.0,0.0,,0.0 -InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.400603383779526,0.0,0.0240562614053488,124.029998779297,,0.0,10.0,0.0487938113510609,0.0,5.26037120819092,,18.2616920471191,0.0,1.65096366405487,2.75219416618347,11.6159210205078,0.0,5.85380077362061,2.06947207450867,4.16992521286011,0.0,3.0,17.2318420410156,0.0,0.0,1.17255759239197,6.85337114334106,0.0,0.0,16.006311416626,0.662931144237518,4.19837713241577,,0.0680413842201233,42.0,9.54790687561035,0.397983610630035,3.87279200553894,0.0,,0.118716478347778,0.666666686534882,2.86036610603333,0.209925621747971,0.20412415266037,0.00481125246733427,1.81676292419434,-0.0373336896300316,7.11111116409302,1.33160018920898,,-0.0668828785419464,2.72222232818604,0.0,0.318081676959991,423.152557373047,0.0,0.333333343267441,0.504473328590393,1.70414197444916,-0.01179139316082,0.400000005960464,6.0,,0.0,0.0,460.313079833984,0.0,0.0,0.0,-0.0248251687735319,0.0680413842201233,0.0,0.0166666675359011,0.0,0.760079681873322,1.65096366405487,0.0,0.0,84.0,,0.0,570.9326171875,1.47827804088593,0.0,0.0,0.0,428.677185058594,0.0,,1.55802857875824,0.16666667163372,0.0,149.743728637695,0.0,,3.0,40.4599990844727,2.07593297958374,0.0,,0.40541335940361,0.0,0.0,67.0,0.0,0.383877635002136,0.0,0.0,,0.0 -InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,195.0,0.0,0.0,3.0,0.0,0.0,4.30940103530884,0.0,6.0,0.0,3.96540641784668,2.15470051765442,5.0,0.0,0.0,1.05156683921814,3.58496260643005,0.0,0.0,4.0,2.0,0.0,0.496011286973953,4.8284273147583,2.0,0.0,3.0,0.222222223877907,2.91421365737915,0.0,0.0,18.0,2.0,0.111111111938953,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.00322314188815653,0.0,0.0,0.5,-0.0013001092011109,6.0,0.25,0.0,-4.49999570264481e-05,5.0,4.0,0.0,230.989303588867,0.0,0.0,0.0,5.33333349227905,0.00037234285264276,0.400000005960464,0.0,0.0,0.0,0.0,201.844818115234,0.200000002980232,0.0,0.0,-0.00156657095067203,0.0,4.0,0.0,0.0,0.0,0.0,3.61440801620483,0.0,35.0,0.0,0.0,160.094619750977,0.0,0.0,0.0,0.0,112.805770874023,0.0,0.0,0.0,0.0,0.0,66.7220077514648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,0.0,69.0100021362305,0.0,0.0,1.0,0.0,0.0,2.43877744674683,0.0,4.77446889877319,0.0,1.0,1.13272440433502,3.33209204673767,1.0,0.0,0.471249312162399,3.0,0.0,0.0,2.33209204673767,1.0,0.0,0.129099443554878,3.41421365737915,0.0,0.0,1.33209192752838,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0901474505662918,0.0,0.0,0.0,-0.0430506281554699,4.0,0.0,0.0,-0.00249569374136627,3.0,1.0,0.0,90.9452667236328,0.0,0.0,0.0,4.0,0.000472597486805171,0.333333343267441,0.0,0.0,0.0,0.0,71.9040832519531,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,43.9568214416504,0.0,0.0,0.0,0.0,17.3021774291992,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,,1.0,,52.0499992370605,,0.0,22.0,,0.0,,,25.8111476898193,0.0,14.5337781906128,,27.8375396728516,0.0,7.61336517333984,,5.08746290206909,0.0,2.0,32.1578102111816,3.0,0.0,,,0.0,,28.274356842041,,,,,86.0,24.3286151885986,,,0.0,,,0.800000011920929,,0.348145604133606,,,,-0.178059175610542,13.4320983886719,,0.0,0.0212811324745417,5.76000022888184,0.0,,,0.0,1.5,,4.0,-0.130712732672691,0.444444447755814,8.0,,0.0,,,0.0,0.0,0.0,0.194780245423317,,0.0,,0.0,,0.25,0.0,0.0,544.0,,,,,,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,0.0,55.0900001525879,,,1.0,,0.0,,255.0,0.0,,0.0,1.0,,0.0 -InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.968582808971405,0.0,0.0,694.02001953125,0.0,0.0,11.0,0.0,0.0,7.4633412361145,0.0,11.1344566345215,0.0,1.0,3.95825433731079,9.83064746856689,0.0,1.63299322128296,3.14892935752869,4.32192802429199,0.0,0.0,12.1630182266235,6.0,0.0,1.68478047847748,8.14626407623291,4.0,0.0,11.5534658432007,1.22815263271332,4.59142303466797,0.0,0.0,40.0,10.6641836166382,0.230940103530884,3.94056367874146,2.0,0.0,0.0,0.666666686534882,2.33461785316467,0.182133629918098,0.0,0.0,1.76980030536652,-0.0790947452187538,10.0,0.666666686534882,0.0,-0.0810563489794731,4.76033067703247,0.0,0.621807038784027,497.759918212891,0.0,0.0,0.0,3.70247936248779,0.0944408848881721,0.400000005960464,2.0,0.0,0.0,0.0,512.032104492188,1.88988161087036,0.0,0.0,-0.00999803934246302,0.0,0.0,0.210818514227867,0.0,0.802749454975128,0.5,2.30940103530884,0.0,124.0,0.0,0.0,598.121948242188,1.49686074256897,0.0,0.0,4.61880207061768,543.469909667969,0.0,0.0,2.12858986854553,0.272165536880493,0.0,375.974487304688,2.0,1.0,0.0,23.4699993133545,1.64746475219727,0.0,0.0,1.15946340560913,0.0,0.0,72.0,0.0,1.6075963973999,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.147793263196945,0.0,0.0320750139653683,515.010009765625,,0.0,10.0,0.0130945695564151,0.0,6.91631984710693,,11.7744693756104,0.0,10.0198783874512,4.11058950424194,11.6641836166382,0.0,3.94154000282288,2.51506757736206,4.45943164825439,0.0,1.0,12.9962759017944,2.0,0.0,1.50982487201691,7.94131135940552,1.0,0.0,10.9962759017944,0.851077735424042,5.43185186386108,,0.102062076330185,46.0,7.66418409347534,0.516910076141357,3.99981784820557,0.0,,0.228993713855743,1.0,2.94067072868347,0.163162767887115,0.0721687823534012,0.117089278995991,2.15882754325867,-0.0800573453307152,9.09090900421143,1.57320654392242,,-0.0142800267785788,5625.0,0.0,0.0680413842201233,498.759460449219,0.0,0.0,0.781474411487579,3.78698229789734,0.00957489665597677,0.5,8.0,,,0.0,514.868774414062,0.0,0.0,0.0,0.00281234993599355,0.450523793697357,0.0,0.0,0.0,0.20412415266037,0.0,1.9369683265686,0.0,182.0,,0.0,567.427673339844,0.433012694120407,0.0,0.0,0.200000002980232,466.389068603516,0.0,,0.61237245798111,0.0,0.0,316.722625732422,3.0,,5.0,9.22999954223633,0.649519026279449,0.0,,0.126679942011833,0.0,0.0,135.0,0.0,0.157617628574371,0.0,,,0.0 -InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,1.20313084125519,1.0,0.020833333954215,229.039993286133,,0.0,17.0,0.0707661062479019,0.0,7.95972204208374,,57.5814971923828,0.0,1.5,3.99703764915466,18.9810428619385,1.0,6.60385465621948,3.02578258514404,4.58496236801147,0.0,4.0,28.9658107757568,0.0,0.0,2.01125001907349,9.13782787322998,1.0,0.0,38.9343490600586,1.27715063095093,5.68507051467896,,0.0555555559694767,56.0,33.1598777770996,0.738096058368683,4.75040674209595,0.0,,0.302216380834579,0.5,4.08406734466553,0.428427517414093,0.189678534865379,0.111021906137466,2.81586194038391,-0.149694293737411,10.0833330154419,2.07271194458008,,-0.0997314155101776,4.296875,0.0,0.494525671005249,691.631530761719,0.0,0.16666667163372,1.08724701404572,2.25,0.0941215753555298,0.333333343267441,5.0,,,0.0,774.900512695312,0.0,0.0,0.0,-0.127586022019386,0.454138457775116,1.0,0.076562725007534,0.516397774219513,0.798943161964417,3.53277564048767,0.711378633975983,0.0,190.0,,0.0,1013.08978271484,2.07417607307434,0.0,0.0,1.27788615226746,940.744995117188,0.0,,2.80964088439941,0.232307806611061,0.0,562.1337890625,0.0,,2.0,46.5299987792969,3.7756769657135,0.0,,0.887118935585022,,0.0,112.0,0.0,1.08039379119873,0.0,,,0.0 -InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.818975627422333,1.0,0.0240562614053488,659.030029296875,,0.0,20.0,0.0354054644703865,0.0,8.52628993988037,,15.9089260101318,0.0,5.11918115615845,4.75629377365112,15.1627397537231,1.0,8.5840425491333,3.03325986862183,4.80735492706299,0.0,3.0,19.6610164642334,4.0,0.0,2.26957678794861,10.5520420074463,2.0,0.0,21.9928302764893,1.41717076301575,6.72307538986206,,0.0680413842201233,64.0,18.4903964996338,0.686261892318726,5.2953200340271,0.0,,0.365355759859085,1.0,4.6273193359375,0.305099993944168,0.155437618494034,0.192432537674904,3.49050045013428,-0.10069166123867,12.0714282989502,2.09027981758118,,-0.0194314923137426,5.77777767181396,0.0,0.334222048521042,769.15966796875,0.0,0.25,1.41297376155853,2.99432897567749,-0.12266031652689,0.5,5.0,,,0.0,853.718078613281,0.25,0.0,0.0,0.116814993321896,0.840735852718353,1.0,0.0587843731045723,0.0,0.735702276229858,1.65096366405487,3.48040437698364,0.0,310.0,,0.0,1098.30212402344,2.0572657585144,0.0,0.0,1.33886587619781,1090.34204101562,0.0,,3.00715756416321,0.201184466481209,0.0,775.893371582031,2.0,,3.0,40.5400009155273,3.1166660785675,0.0,,0.812740445137024,0.0,0.0,164.0,0.0,0.995822250843048,0.0,0.0,,0.0 -InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.420967876911163,1.0,0.0277777779847383,374.019989013672,,0.0,13.0,0.0299263969063759,0.0,6.50210618972778,,12.1344566345215,0.0,4.25141477584839,3.62482666969299,11.4982776641846,0.0,8.42163562774658,2.39873814582825,4.45943164825439,0.0,2.0,14.9965543746948,1.0,0.0,1.55377316474915,8.26758480072021,1.0,0.0,14.3286466598511,0.873136222362518,5.23638200759888,,0.0833333358168602,50.0,8.8303689956665,0.529244661331177,4.40548419952393,0.0,,0.226103454828262,0.75,3.509202003479,0.146071866154671,0.131445854902267,0.0990234687924385,2.18823194503784,-0.0327831618487835,9.09090900421143,1.62847018241882,,-0.0297634247690439,4.13265323638916,1.0,0.251727163791656,552.240356445312,0.0,0.0,0.959815144538879,2.5,0.00290109985508025,0.428571432828903,6.0,,,0.0,598.297607421875,0.0,0.0,0.0,-0.00308031961321831,0.396574229001999,0.0,0.0240562614053488,0.0,0.6910440325737,1.31037068367004,1.50854408740997,0.0,160.0,,0.0,738.05859375,1.49750399589539,0.0,0.0,0.908560276031494,632.718444824219,0.0,,1.6887115240097,0.117851130664349,0.0,362.955688476562,1.0,,4.0,43.0900001525879,1.85322630405426,0.0,,0.455784529447556,,0.0,113.0,0.0,0.461217373609543,1.0,,,1.0 -InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.206292510032654,1.0,0.0248451996594667,351.019989013672,0.0,0.0,9.0,0.0175682101398706,0.0,5.8251485824585,0.0,11.1344566345215,0.0,8.45335292816162,3.43019580841064,10.6644620895386,0.0,4.19535875320435,2.18843364715576,4.32192802429199,0.0,1.0,11.6644620895386,3.0,0.0,1.34635782241821,7.23420429229736,0.0,0.0,9.66446208953857,0.829188704490662,4.93185186386108,0.0,0.102062076330185,42.0,6.49827718734741,0.491165786981583,3.64626431465149,0.0,0.0,0.185307294130325,0.75,2.69067072868347,0.147497490048409,0.0721687823534012,0.082273855805397,1.96861410140991,-0.0688171908259392,8.10000038146973,1.51341998577118,0.0,-0.00546966586261988,4.76033067703247,0.0,0.117851130664349,450.152801513672,0.0,0.0,0.637136876583099,3.11111116409302,0.00732237473130226,0.428571432828903,4.0,0.0,0.0,0.0,472.168304443359,0.0,0.0,0.0,0.00596404308453202,0.348461717367172,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,133.0,0.0,0.0,529.3525390625,0.433012694120407,0.0,0.0,0.0,421.367156982422,0.0,0.0,0.61237245798111,0.0,0.0,252.626541137695,3.0,0.0,4.0,33.1199989318848,0.679412364959717,0.0,1.0,0.20407934486866,0.0,0.0,107.0,0.0,0.244447663426399,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.813956320285797,2.0,0.0320750139653683,990.039978027344,,0.25,23.0,0.0226804614067078,0.0,10.7184152603149,,21.0978755950928,0.0,8.42936229705811,6.05789613723755,19.9925518035889,2.0,10.5222234725952,3.74640512466431,5.16992521286011,0.0,1.0,25.5414905548096,4.0,0.0,2.42487955093384,13.3804693222046,2.0,0.0,26.3209190368652,1.59838962554932,8.6850700378418,,0.102062076330185,80.0,28.0904273986816,1.00626921653748,6.93551063537598,1.0,,0.487436830997467,0.800000011920929,5.28008127212524,0.55776059627533,0.0721687823534012,0.267081439495087,4.17203426361084,-0.29723384976387,16.0555553436279,2.80516242980957,0.0,0.117549858987331,8.99173545837402,0.0,0.316138237714767,897.025817871094,0.0,0.25,1.62443268299103,5.68047332763672,-0.347718626260757,0.444444447755814,6.0,,0.0,0.0,980.922912597656,125.0,0.0,0.0,0.403530567884445,0.972706854343414,0.0,0.0340206921100616,1.41421353816986,0.811611413955688,3.30192732810974,2.84960174560547,0.0,636.0,,0.0,1214.66809082031,1.88854146003723,0.0,0.0,1.83659911155701,1225.19287109375,0.0,,2.9395010471344,0.19245009124279,0.0,1121.29919433594,3.0,,5.0,52.5999984741211,3.74841833114624,0.0,0.0,0.606017112731934,0.0,0.0,249.0,0.0,0.757164776325226,2.0,0.0,,0.0 -InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0711294487118721,0.0,0.0,535.02001953125,1.0,0.0,8.0,0.0,0.0,6.8520302772522,0.0,11.5489377975464,0.0,4.32963848114014,3.96469044685364,9.99627590179443,1.0,2.30526971817017,2.26212787628174,4.32192802429199,0.0,0.0,10.7707452774048,3.0,0.0,1.28977942466736,7.81999111175537,2.0,0.0,8.99627590179443,0.752493977546692,4.80806064605713,0.0,0.0,36.0,7.99627590179443,0.350261896848679,3.38962864875793,0.0,1.0,0.189177498221397,1.0,2.08195114135742,0.268475741147995,0.0,0.0721687823534012,1.37993609905243,-0.166817396879196,10.0,0.637136876583099,0.0,0.0585951693356037,7.11111116409302,0.0,0.0589255653321743,364.535552978516,0.0,0.0,0.420630484819412,7.0,-0.0217748712748289,0.5,4.0,0.0,0.0,0.0,348.049713134766,125.0,0.0,0.0,-0.00472356239333749,0.144337564706802,0.0,0.0,0.5,0.288675129413605,0.0,3.05521059036255,0.0,150.0,0.0,0.0,337.183746337891,0.40824830532074,0.0,0.0,0.516397774219513,292.670379638672,0.0,0.0,0.492799282073975,0.0,0.0,241.074554443359,5.0,0.0,0.0,26.2999992370605,0.348461717367172,0.0,0.0,0.0833333358168602,0.0,0.0,107.0,0.0,0.100592233240604,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.201364278793335,0.0,0.0277777779847383,310.019989013672,,0.200000002980232,11.0,0.0226804614067078,0.0,6.1258978843689,,11.5489377975464,0.0,3.30192732810974,3.04611206054688,11.3283681869507,0.0,5.65685415267944,1.87965285778046,4.32192802429199,0.0,2.0,13.3283681869507,0.0,0.0,1.29513692855835,7.39734125137329,2.0,0.0,12.3283681869507,0.711809515953064,4.86370325088501,,0.0833333358168602,44.0,6.66418409347534,0.409094631671906,3.70324802398682,0.0,,0.179483890533447,0.75,3.12102699279785,0.341361343860626,0.117851130664349,0.0731386989355087,2.04798078536987,-0.187854304909706,8.10000038146973,1.47140455245972,,0.011730239726603,4.0,0.0,0.136082768440247,425.904693603516,0.0,0.0,0.902368903160095,2.28571438789368,-0.00762413209304214,0.428571432828903,6.0,,,0.0,455.539001464844,0.142857149243355,0.0,0.0,-0.0593742430210114,0.402368932962418,0.0,0.0,0.0,0.40824830532074,0.333333343267441,2.30940103530884,0.0,125.0,,0.0,548.991271972656,0.985598564147949,0.0,0.0,1.26491105556488,455.967620849609,0.0,,1.1148077249527,0.0,0.0,221.301391601562,0.0,,4.0,18.4599990844727,1.04044008255005,0.0,,0.293217599391937,0.0,0.0,100.0,0.0,0.281063169240952,0.0,0.0,,0.0 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,0.0,37.0099983215332,0.0,0.0,1.0,0.0,0.0,2.23167061805725,0.0,4.77446889877319,0.0,1.0,0.95845627784729,3.33209204673767,0.0,0.0,0.362238019704819,3.0,0.0,0.0,2.33209204673767,1.0,0.0,0.0912870913743973,3.41421365737915,0.0,0.0,1.33209192752838,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.110649704933167,0.0,0.0,0.0,-0.0633222535252571,4.0,0.0,0.0,0.00563787436112761,3.0,0.0,0.0,71.0493621826172,0.0,0.0,0.0,4.0,0.00235952413640916,0.333333343267441,0.0,0.0,0.0,0.0,56.3414535522461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,34.5546264648438,0.0,0.0,0.0,0.0,13.6344547271729,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.672693192958832,1.0,0.0277777779847383,628.02001953125,,0.0,17.0,0.0284601077437401,0.0,8.15642642974854,,14.1344566345215,0.0,7.58572816848755,4.61602067947388,13.8306474685669,1.0,7.48614168167114,2.88167333602905,4.70043992996216,0.0,2.0,16.9968338012695,4.0,0.0,2.15776062011719,9.68179798126221,2.0,0.0,17.9965553283691,1.35246288776398,6.31239175796509,,0.0833333358168602,58.0,13.8303689956665,0.663800001144409,4.76563024520874,0.0,,0.32429426908493,1.0,4.18418312072754,0.220950543880463,0.107038088142872,0.194792315363884,3.0232264995575,-0.0952577963471413,11.0769233703613,1.9181045293808,,-0.0174894165247679,5.671875,0.0,0.282564043998718,716.533081054688,0.0,0.0,1.17389130592346,3.0,0.0099668251350522,0.5,5.0,,0.0,0.0,783.171875,0.25,0.0,0.0,-0.0113333631306887,0.831284165382385,1.0,0.0372678004205227,0.0,0.537457466125488,0.333333343267441,3.85049629211426,0.0,262.0,,0.0,975.334838867188,1.53323936462402,0.0,0.0,0.942809045314789,934.811218261719,0.0,,2.15059351921082,0.0833333358168602,0.0,641.571044921875,2.0,,4.0,20.3099994659424,2.02712869644165,0.0,,0.694576621055603,0.0,0.0,153.0,0.0,0.872533082962036,0.0,0.0,,0.0 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,10.7882375717163,2.0,0.134364366531372,2454.02001953125,1.0,0.0,45.0,0.409736037254333,0.0,14.537260055542,0.0,23.5489387512207,0.0,9.12534141540527,8.8904914855957,24.6641845703125,1.0,16.7050762176514,8.50900459289551,5.45943164825439,0.5,0.0,39.4386520385742,4.0,6.39922857284546,7.13479328155518,16.1209564208984,4.0,0.0,46.9925537109375,5.82088851928711,10.2873649597168,0.0,0.167184934020042,124.0,41.9925537109375,4.30048274993896,10.3335494995117,2.0,0.0,3.12341356277466,1.0,8.98092079162598,0.196543991565704,0.492719799280167,2.20435452461243,7.22001552581787,-0.0988880395889282,16.84375,5.74754571914673,0.0,0.0151889445260167,5.81717443466187,1.0,2.03974747657776,1958.99682617188,0.0,0.5,4.27081966400146,2.60631012916565,-0.00609705271199346,0.5,7.0,0.0,0.0,0.219913199543953,2400.87768554688,1.06624269485474,0.0,0.0,0.00306482356972992,3.32086515426636,1.0,0.725796043872833,0.0,2.56078720092773,4.77054214477539,7.41192483901978,0.0,943.0,0.0,0.138051629066467,3714.4404296875,6.67987442016602,0.235702261328697,4.79417181015015,6.50168895721436,4100.34765625,2.0,0.0,10.3507375717163,1.25924348831177,2.30940103530884,3376.17309570312,7.0,0.0,0.0,37.2999992370605,14.9735403060913,0.249296993017197,0.0,4.80327558517456,0.0,0.0,354.0,3.0,7.94043684005737,4.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.452348917722702,2.0,0.0277777779847383,271.010009765625,,0.0,11.0,0.0356793627142906,0.0,6.43485832214355,,17.7127532958984,0.0,6.60350227355957,3.67362785339355,11.9517374038696,1.0,7.41257619857788,2.35005187988281,4.32192802429199,0.0,2.0,13.9517374038696,1.0,0.0,1.64965069293976,7.39734125137329,0.0,0.0,14.9034748077393,0.969446897506714,4.86370325088501,,0.0833333358168602,44.0,10.9034748077393,0.616016983985901,3.71515321731567,0.0,,0.254681527614594,1.0,3.04611206054688,0.0452393852174282,0.117851130664349,0.103384658694267,2.14388990402222,-0.0181642025709152,8.10000038146973,1.59341299533844,,-0.00253874761983752,4.0,1.0,0.214076176285744,579.768676757812,0.0,0.0,0.745812296867371,2.28571438789368,0.00113043701276183,0.5,4.0,,,0.0,619.508666992188,0.0,0.0,0.0,-0.00672642653807998,0.353553384542465,1.0,0.0,0.0,0.40824830532074,0.5,1.93097877502441,0.0,121.0,,0.0,740.658569335938,0.932625710964203,0.0,0.0,0.70710676908493,626.172973632812,0.0,,1.22850155830383,0.0,0.0,358.430084228516,1.0,,4.0,0.0,1.35230541229248,0.0,,0.432307034730911,,0.0,90.0,0.0,0.48026841878891,0.0,,,0.0 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,18.4255065917969,0.0,0.0,1.60356748104095,5.90347480773926,0.0,0.0,0.909137308597565,2.58496260643005,0.0,0.0,8.71275329589844,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.41421353816986,2.0,0.0,6.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,1.0,0.0,0.104592353105545,0.0,0.0,0.0,-0.0697282329201698,3.0,0.0,0.0,0.0174320582300425,2.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.477051168680191,2.0,0.0569202154874802,352.010009765625,,0.0,14.0,0.0284601077437401,0.0,6.64336585998535,,12.3599882125854,0.0,12.7816572189331,3.92109823226929,13.3323707580566,0.0,9.02609539031982,2.60191416740417,4.58496236801147,0.0,2.0,16.3323707580566,2.0,0.0,1.78744292259216,8.22576808929443,0.0,0.0,14.1661853790283,1.17496716976166,5.96632671356201,,0.20412415266037,58.0,10.1661853790283,0.74839848279953,4.7961802482605,0.0,,0.28460106253624,0.75,3.96632647514343,0.0639991909265518,0.117851130664349,0.160140365362167,3.21114253997803,-0.0352284945547581,8.59171581268311,2.55807828903198,0.0,0.000512824684847146,4.296875,0.0,0.16666667163372,683.211303710938,0.0,0.0,1.17851126194,2.25,0.00273613049648702,0.428571432828903,7.0,,0.0,0.0,763.20849609375,0.0,0.0,0.0,-1.95450629689731e-05,0.833333313465118,0.0,0.0277777779847383,0.0,0.333333343267441,1.0,0.0,0.0,198.0,,0.0,955.850463867188,0.942809045314789,0.0,0.0,0.0,826.473876953125,0.0,,1.5,0.0833333358168602,0.0,543.244445800781,0.0,,9.0,12.8900003433228,1.88561809062958,0.0,,0.38490018248558,0.0,0.0,140.0,0.0,0.487477600574493,0.0,0.0,,0.0 -InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,1.10385501384735,1.0,0.0277777779847383,814.030029296875,,0.0,19.0,0.0252291187644005,0.0,9.61207675933838,,16.9089260101318,0.0,3.30192732810974,4.87404251098633,16.3286457061768,0.0,6.29469060897827,4.38262033462524,4.90689039230347,0.0,2.0,23.5455856323242,3.0,1.63299322128296,2.12076687812805,11.4746913909912,4.0,0.0,20.8266448974609,1.1740300655365,6.93087005615234,,0.0833333358168602,72.0,16.3286457061768,0.685666978359222,6.83279705047607,0.0,,0.394368141889572,0.800000011920929,4.50412368774414,0.297865867614746,0.100592233240604,0.193701833486557,2.99987840652466,-0.271272033452988,13.0666666030884,2.17652297019958,1.0,0.211214855313301,5.36507940292358,0.0,1.44219958782196,821.576171875,0.0,0.0,1.47153210639954,4.16528940200806,-0.0962623730301857,0.444444447755814,5.0,,0.0,0.25,907.843078613281,1.41421353816986,0.0,0.0,-0.00108435098081827,0.898810923099518,0.0,0.25,0.5,2.00316214561462,0.965489387512207,4.11895322799683,0.0,402.0,,0.0833333358168602,1205.78479003906,2.72374987602234,0.288675129413605,1.04004192352295,2.96636366844177,1057.46923828125,1.0,,3.11561489105225,0.433012694120407,2.37841415405273,778.371337890625,0.0,,4.0,41.8199996948242,3.27341508865356,0.144337564706802,0.0,1.38607585430145,0.0,0.0,205.0,0.0,1.32890009880066,1.0,0.0,,0.0 -InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,1.53388929367065,1.0,0.0611528567969799,466.049987792969,,0.0,21.0,0.0958023443818092,0.0,8.61948585510254,,23.3966674804688,0.5,6.77558326721191,5.21682691574097,25.5607891082764,0.0,5.98999404907227,4.24653482437134,4.90689039230347,0.0,2.0,33.0832710266113,3.0,0.0,2.99759459495544,10.8889055252075,1.0,0.144337564706802,31.1119251251221,1.8485780954361,7.10419034957886,,0.155502110719681,78.0,23.2678241729736,1.17412769794464,6.75954341888428,0.0,,0.697516262531281,1.0,5.47542476654053,0.27609857916832,0.311004221439362,0.293899923563004,4.00725889205933,-0.190509706735611,11.484375,2.59161996841431,,0.145308494567871,4.47258996963501,0.0,0.735647737979889,1078.71911621094,0.0,0.5,1.82472658157349,2.39714622497559,-0.125675484538078,0.5,5.0,,,0.0323152802884579,1248.62634277344,0.0,0.0,0.0,0.0355806425213814,0.77901428937912,0.0,0.151171177625656,0.0,1.48803389072418,0.333333343267441,1.78772068023682,0.0,355.0,,0.0215435195714235,1753.9638671875,3.31981921195984,0.16666667163372,0.0,1.0,1546.70031738281,0.0,,4.45655536651611,0.622008442878723,0.0,1193.07055664062,0.0,,7.0,60.3400001525879,5.37926387786865,0.16666667163372,,1.36823511123657,0.0,0.0384900197386742,195.0,0.0,1.48931133747101,0.0,,,0.0 -InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.862528324127197,1.0,0.0240562614053488,218.059997558594,,0.0,20.0,0.0500636547803879,0.0,7.94615077972412,,25.170618057251,0.0,1.65096366405487,3.96023225784302,18.2211303710938,1.0,6.83080291748047,2.84659814834595,4.80735492706299,0.0,3.0,26.113151550293,0.0,0.0,1.79688107967377,10.7151784896851,1.0,0.0,27.3908576965332,1.10475945472717,6.55774927139282,,0.0680413842201233,66.0,26.9880466461182,0.719706177711487,5.8754825592041,0.0,,0.313050210475922,0.75,4.4484338760376,0.391518086194992,0.146608799695969,0.114158689975739,3.22411012649536,-0.158024147152901,12.0714282989502,2.65014052391052,0.0,0.115340352058411,5.18559551239014,0.0,0.404635220766068,665.404541015625,0.0,0.814325273036957,1.38608133792877,2.99432897567749,-0.159094378352165,0.428571432828903,5.0,,0.0,0.0,753.2607421875,0.0,0.0,0.0,-0.124707818031311,0.636042535305023,0.0,0.0414203181862831,0.814325273036957,1.12987625598907,3.14734530448914,0.646330416202545,0.0,291.0,,0.0,993.983459472656,2.36624550819397,0.0,0.0,1.15470051765442,956.203857421875,0.0,,3.30146932601929,0.287863373756409,0.0,703.240417480469,0.0,,3.0,72.120002746582,4.91273880004883,0.0,0.0,0.659362733364105,0.0,0.0,144.0,0.0,0.765138983726501,1.0,0.0,,0.0 -InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.55524343252182,1.0,0.0240562614053488,135.029998779297,,0.0,12.0,0.0531942546367645,0.0,5.89050817489624,,18.4327297210693,0.0,2.62074136734009,3.06726241111755,12.2841081619263,0.0,7.48569059371948,2.27981162071228,4.32192802429199,0.0,3.0,17.4020309448242,0.0,0.0,1.37088894844055,7.56047773361206,0.0,0.0,16.7344017028809,0.797429203987122,4.73638200759888,,0.0680413842201233,46.0,11.7620182037354,0.511216402053833,4.06383609771729,0.0,,0.150086522102356,0.666666686534882,3.14904141426086,0.170343860983849,0.184195280075073,0.0282671600580215,2.21913194656372,-0.0217746645212173,8.10000038146973,1.67126762866974,,-0.0157693233340979,3.40828394889832,0.0,0.344484359025955,527.452514648438,0.25,0.0,0.587806642055511,1.99111115932465,-0.054708618670702,0.400000005960464,5.0,,1.0,0.0,579.319946289062,0.0,0.0,0.0,-0.0504266209900379,0.212378948926926,0.0,0.0240562614053488,0.0,0.6910440325737,1.65096366405487,0.0,0.0,115.0,,0.0,727.70849609375,1.4182003736496,0.0,0.0,0.0,596.498962402344,0.0,,1.83720648288727,0.117851130664349,0.0,278.683288574219,0.0,,3.0,49.810001373291,2.34755921363831,0.0,,0.493184357881546,0.0,0.0,80.0,0.0,0.503057897090912,0.0,0.0,,1.0 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,37.0200004577637,0.0,0.0,1.0,0.0,0.0,3.68200039863586,0.0,19.4255065917969,0.0,1.0,2.10356736183167,6.90347480773926,0.0,0.0,1.13389337062836,3.0,0.0,0.0,5.90347480773926,2.0,0.0,0.642857134342194,3.41421365737915,0.0,0.0,8.71275329589844,0.0,1.91421353816986,2.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0995760634541512,0.0,0.0,0.0,-0.0248940158635378,4.0,0.0,0.0,-0.0497880317270756,3.0,0.0,0.0,144.702377319336,0.0,0.0,0.0,4.0,0.0248940158635378,0.333333343267441,0.0,0.0,0.0,0.0,115.754745483398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,69.4671401977539,0.0,0.0,0.0,0.0,26.0635776519775,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.51647961139679,1.0,0.0240562614053488,106.029998779297,,0.0,13.0,0.0502585358917713,0.0,5.72950744628906,,19.9892673492432,0.0,2.94168281555176,3.02432322502136,12.8656148910522,1.0,6.4474196434021,2.16038513183594,4.32192802429199,0.0,3.0,18.3991374969482,0.0,0.0,1.44714856147766,7.56047773361206,0.0,0.0,21.2647514343262,0.830850064754486,4.75321865081787,,0.0680413842201233,46.0,18.9057903289795,0.374910205602646,3.95757436752319,0.0,,0.143817186355591,0.666666686534882,3.25214004516602,0.270937412977219,0.184195280075073,0.0323382578790188,2.55553245544434,-0.0516311824321747,8.10000038146973,1.23876953125,0.0,-0.00291980430483818,3.40828394889832,0.0,0.29038667678833,470.634307861328,0.0,0.0,0.652908384799957,1.75,-0.205329179763794,0.400000005960464,5.0,,0.0,0.0,521.519958496094,0.0,0.0,0.0,0.125808760523796,0.19245009124279,1.0,0.0629940778017044,0.0,0.607487261295319,2.38110160827637,0.0,0.0,112.0,,0.0,655.822326660156,1.53953051567078,0.0,0.0,0.0,554.612243652344,0.0,,2.45907616615295,0.19245009124279,0.0,247.103988647461,0.0,,3.0,17.0699996948242,2.35705637931824,0.0,0.0,0.582990348339081,0.0,0.0,74.0,0.0,0.629416704177856,0.0,0.0,,0.0 -InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.142258897423744,0.0,0.0,779.039978027344,2.0,0.142857149243355,13.0,0.0,0.0,8.87563419342041,0.0,17.0978755950928,0.0,5.00828838348389,5.01516723632812,14.9925518035889,2.0,4.55118703842163,2.81714916229248,4.80735492706299,0.0,0.0,17.5414905548096,4.0,0.0,1.62245213985443,10.8115549087524,2.0,0.0,14.9925518035889,1.00498795509338,6.70190715789795,0.0,0.0,54.0,13.9925518035889,0.513023793697357,5.07215070724487,0.0,2.0,0.27629292011261,0.833333313465118,3.20679569244385,0.536981642246246,0.0,0.149919837713242,2.25987219810486,-0.333402872085571,14.0,1.06893193721771,0.0,0.119543395936489,9.55102062225342,0.0,0.117851130664349,513.386962890625,0.0,0.142857149243355,0.632979512214661,9.37278079986572,-0.0290765035897493,0.454545468091965,4.0,0.0,0.0,0.0,508.504150390625,0.0909090936183929,0.0,0.0,0.0309501327574253,0.47052201628685,0.0,0.0,1.06904494762421,0.577350258827209,0.200000002980232,2.66155052185059,0.0,401.0,0.0,0.0,529.416748046875,0.816496610641479,0.0,0.0,0.816496610641479,488.577301025391,0.0,0.0,0.985598564147949,0.0,0.0,435.421325683594,6.0,0.0,0.0,52.5999984741211,0.696923434734344,0.0,0.0,0.16666667163372,0.0,0.0,216.0,0.0,0.201184466481209,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.330900698900223,2.0,0.0277777779847383,229.029998779297,,0.0,15.0,0.0277777779847383,0.0,6.57311105728149,,13.9089260101318,0.0,4.88359355926514,3.3614706993103,13.1624612808228,1.0,8.04132747650146,2.18073534965515,4.58496236801147,0.0,2.0,16.6048374176025,0.0,0.0,1.4350973367691,8.97469139099121,1.0,0.0,16.9928302764893,0.798697352409363,5.77438688278198,,0.0833333358168602,54.0,11.660737991333,0.477908939123154,4.57458591461182,0.0,,0.203031122684479,1.0,3.91745018959045,0.370030730962753,0.107038088142872,0.0869697779417038,2.49884915351868,-0.198395818471909,10.0833330154419,1.73876953125,,0.0694977566599846,4.88888883590698,0.0,0.20833332836628,525.747924804688,0.0,0.0,1.1175240278244,2.77777767181396,-0.033412653952837,0.5,4.0,,1.0,0.0,577.1376953125,0.0,0.0,0.0,0.0176529102027416,0.706875443458557,0.0,0.0138888889923692,0.5,0.606493055820465,1.31037068367004,1.02220594882965,0.0,210.0,,0.0,717.514221191406,1.58205497264862,0.0,0.0,0.908560276031494,638.136169433594,0.0,,1.86607563495636,0.117851130664349,0.0,382.135833740234,0.0,,4.0,50.0900001525879,1.84254634380341,0.0,,0.387538462877274,0.0,0.0,138.0,0.0,0.38329216837883,1.0,0.0,,0.0 -InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,1.15643382072449,2.0,0.398532003164291,385.010009765625,0.0,0.0,5.0,0.506616294384003,0.0,5.00769138336182,0.0,8.77446937561035,0.0,3.14734530448914,3.54102206230164,9.33209228515625,0.0,8.2033634185791,3.24220752716064,4.0,0.0,0.0,13.6641836166382,0.0,0.0,2.70076560974121,5.56047773361206,0.0,0.214076176285744,5.99627590179443,2.21115040779114,3.86017346382141,0.0,0.451723903417587,44.0,1.33209192752838,1.20800042152405,3.65214371681213,3.0,0.0,0.440820276737213,1.0,3.09164476394653,0.0752639174461365,0.657065689563751,0.0430331490933895,2.56276822090149,-0.0240267813205719,4.83950614929199,1.48591458797455,0.0,-0.011879407800734,1.4911242723465,0.0,0.476200073957443,416.158935546875,0.0,0.0,0.628882050514221,0.622837364673615,-0.0016848286613822,0.5,5.0,0.0,0.0,0.0,491.715637207031,0.0,0.0,0.0,-4.09425483667292e-05,0.0962250456213951,0.0,0.0527046285569668,0.0,0.606493055820465,1.88988161087036,0.0,0.0,54.0,0.0,0.0,688.863647460938,1.3480498790741,0.0,0.0,0.0,213.708572387695,0.0,0.0,1.95994281768799,0.117851130664349,0.0,34.421516418457,4.0,0.0,0.0,20.2299995422363,1.81275022029877,0.0,0.0,0.9964320063591,0.0,0.214076176285744,54.0,0.0,1.44535183906555,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.328457921743393,0.0,0.0559016987681389,504.029998779297,0.0,0.0,8.0,0.0395284704864025,0.0,5.76720476150513,0.0,10.079963684082,0.333333343267441,6.67872285842896,3.56403827667236,9.99711132049561,0.0,0.0,2.38031601905823,4.16992521286011,0.0,0.0,10.9971113204956,6.0,0.0,1.65494298934937,6.52709770202637,0.0,0.0,8.7199764251709,1.11732602119446,4.43185186386108,0.0,0.102062076330185,38.0,5.4985556602478,0.688116431236267,3.29271101951599,0.0,0.0,0.22266361117363,1.0,2.42166829109192,0.19924034178257,0.0721687823534012,0.101545244455338,1.88406312465668,-0.104994580149651,7.11111116409302,1.30929589271545,0.0,-0.105872131884098,3.92000007629395,0.0,0.15811388194561,435.182708740234,0.0,0.0,0.492799282073975,2.38016533851624,0.154904410243034,0.5,0.0,0.0,0.0,0.0,454.316772460938,0.0,0.0,0.16666667163372,-0.0168253853917122,0.246399641036987,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.333333343267441,94.0,0.0,0.0,511.097747802734,0.433012694120407,0.0,0.0,0.0,393.428100585938,0.0,0.0,0.654647946357727,0.0,0.0,209.217834472656,6.0,1.0,0.0,41.2900009155273,0.637136876583099,0.0,0.0,0.335410207509995,1.0,0.0,81.0,0.0,0.413523942232132,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.625299274921417,1.0,0.0561312772333622,569.039978027344,,0.0,23.0,0.0497698783874512,0.0,8.95986270904541,,19.6833953857422,0.0,8.131911277771,5.02337169647217,19.4945526123047,1.0,12.2879676818848,3.47915863990784,5.08746290206909,0.0,4.0,27.0993919372559,0.0,0.0,2.19545602798462,12.2507123947144,0.0,0.0,26.6532897949219,1.37183475494385,8.16470336914062,,0.170103460550308,84.0,23.9253253936768,0.831392526626587,7.27638483047485,0.0,,0.344313681125641,1.0,5.65861988067627,0.374904334545135,0.24753525853157,0.145296826958656,4.65758228302002,-0.165715828537941,13.4320983886719,3.21585988998413,0.0,0.0600268132984638,6.25,0.0,0.342651605606079,899.480651855469,0.0,0.25,2.0134756565094,3.72889423370361,-0.177839636802673,0.5,11.0,,0.0,0.0,1013.64093017578,0.0,0.0,0.0,0.135377869009972,0.991127252578735,0.0,0.0306620299816132,0.70710676908493,1.10028660297394,4.13085174560547,0.0,0.0,546.0,,0.0,1318.89196777344,2.21582221984863,0.0,0.0,0.0,1218.22229003906,0.0,,3.52377390861511,0.19245009124279,0.0,934.036437988281,0.0,,8.0,72.5500030517578,4.234046459198,0.0,0.0,0.558330416679382,0.0,0.0,272.0,0.0,0.63447767496109,1.0,0.0,,1.0 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.10011291503906,2.0,0.0240562614053488,1138.0400390625,,0.0,28.0,0.0447789765894413,0.0,11.9580812454224,,27.6216793060303,0.0,6.41050004959106,6.6851634979248,21.446569442749,1.0,11.7720756530762,4.27240991592407,5.16992521286011,0.0,3.0,26.8893165588379,3.0,0.0,3.13706588745117,13.5436058044434,3.0,0.0,35.5335540771484,2.1685688495636,8.68860054016113,,0.0680413842201233,82.0,36.8369598388672,1.4793416261673,6.6829719543457,0.0,,0.801738023757935,0.75,5.77849531173706,0.439872741699219,0.135508760809898,0.354189842939377,4.55618572235107,-0.283845722675323,16.0555553436279,3.67804598808289,0.0,0.101935885846615,8.22684288024902,0.0,0.403632521629333,1180.94067382812,0.0,0.0,2.2061812877655,3.99583768844604,-0.0707943215966225,0.428571432828903,6.0,,0.0,0.0,1337.33093261719,0.451168537139893,0.0,0.0,0.0213385242968798,1.09092390537262,0.0,0.0882295519113541,0.25,0.816229462623596,3.30192732810974,5.12322807312012,0.0,569.0,,0.0,1782.46008300781,2.43504238128662,0.0,0.0,3.27953839302063,2004.66821289062,0.0,,4.17402601242065,0.252697080373764,0.0,1867.35388183594,4.0,1.0,3.0,29.5400009155273,6.2009449005127,0.0,0.0,1.07702970504761,0.0,0.0,199.0,0.0,1.65428960323334,1.0,0.0,,0.0 -InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.0,0.0,88.0100021362305,0.0,0.0,1.0,0.0,0.0,4.37817478179932,1.0,47.2580909729004,0.0,1.0,2.59583687782288,8.65267562866211,0.0,0.0,1.48198056221008,3.0,0.0,0.0,7.65267562866211,2.0,0.0,0.981980502605438,3.41421365737915,1.0,0.0,6.65267562866211,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0292397048324347,0.0,0.0,0.0,-0.0119639169424772,4.0,0.0,0.0,-0.00245509226806462,3.0,0.0,0.0,167.500930786133,0.0,0.0,0.0,4.0,-0.00020084239076823,0.333333343267441,1.0,0.0,0.0,0.0,132.469711303711,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,80.8474044799805,0.0,0.0,0.0,0.0,32.1213531494141,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.100000001490116,0.0,0.0,428.019989013672,0.0,0.0,7.0,0.0,0.0,5.72285413742065,0.0,9.13445663452148,0.0,2.94168281555176,3.17912459373474,7.83064794540405,0.0,0.0,1.7504894733429,4.0,0.0,0.0,7.83064794540405,6.0,0.0,1.31065499782562,6.40577745437622,2.0,0.0,7.55346584320068,0.68125593662262,3.84606528282166,0.0,0.0,28.0,5.66418409347534,0.141421362757683,2.4711971282959,0.0,0.0,0.0,0.666666686534882,1.85162401199341,0.183996796607971,0.0,0.0,1.10517168045044,-0.0877182856202126,8.0,0.40824830532074,0.0,-0.0672216787934303,5.14285707473755,0.0,0.15811388194561,318.789672851562,0.0,0.0,0.0,3.67346930503845,0.094958208501339,0.400000005960464,0.0,0.0,0.0,0.0,307.36474609375,0.25,0.0,0.0,-0.0236931145191193,0.0,0.0,0.0,0.0,0.20412415266037,0.0,3.26598644256592,0.0,72.0,0.0,0.0,307.840240478516,0.55258584022522,0.0,0.0,0.0,264.061218261719,0.0,0.0,0.637136876583099,0.0,0.0,148.105316162109,4.0,1.0,0.0,23.4699993133545,0.288675129413605,0.0,0.0,0.428031176328659,0.0,0.0,54.0,0.0,0.431720674037933,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,0.0,166.020004272461,0.0,0.0,4.0,0.0,0.0,4.10153388977051,0.0,7.13445711135864,0.0,0.0,1.98426699638367,5.719651222229,0.0,1.0,1.18882751464844,3.58496260643005,0.0,0.0,5.66446256637573,2.0,0.0,0.682377934455872,4.99156379699707,2.0,0.0,4.8303689956665,0.0707106813788414,2.80806040763855,0.0,0.0,20.0,1.33209192752838,0.0,1.92166829109192,0.0,0.0,0.0,1.0,1.39384686946869,0.0238622296601534,0.0,0.0,0.288675129413605,0.00603731954470277,6.0,0.0,1.0,-0.0113967172801495,3.20000004768372,1.0,0.15811388194561,184.655426025391,0.0,0.0,0.0,3.0,-0.00616778479889035,0.5,1.0,0.0,0.0,0.0,168.299468994141,0.333333343267441,0.0,0.0,-0.000403932470362633,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.41421353816986,0.0,31.0,0.0,0.0,157.388046264648,0.577350258827209,0.0,0.0,1.41421353816986,99.636474609375,0.0,0.0,0.288675129413605,0.0,0.0,19.2929401397705,1.0,0.0,0.0,32.5900001525879,0.0,0.0,0.0,0.228824555873871,0.0,0.0,29.0,0.0,0.0707106813788414,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.606190621852875,2.0,0.0641500279307365,443.010009765625,,0.0,18.0,0.0320750139653683,0.0,7.68175077438354,,14.7744693756104,0.0,13.9952611923218,4.52549123764038,15.3320922851562,0.0,11.7705345153809,3.06117486953735,4.80735492706299,0.0,2.0,19.6641845703125,0.0,0.0,2.07195544242859,9.80311870574951,0.0,0.0,19.3283672332764,1.34572184085846,6.87700986862183,,0.20412415266037,68.0,15.3283681869507,0.863253831863403,5.65529680252075,0.0,,0.331733167171478,1.0,4.78679990768433,0.11795587092638,0.117851130664349,0.186564221978188,3.70480060577393,-0.0253583323210478,10.5155553817749,2.8459792137146,0.0,-0.0264648534357548,5.18559551239014,1.0,0.217697709798813,802.380126953125,0.0,0.0,1.33883595466614,2.75,-0.00696021039038897,0.5,10.0,,0.0,0.0,900.847961425781,0.0,0.0,0.0,-0.00021113152615726,0.916116058826447,0.0,0.0340206921100616,0.0,0.52578341960907,2.38110160827637,0.0,0.0,307.0,,0.0,1142.41369628906,1.54151904582977,0.0,0.0,0.0,1041.45471191406,0.0,0.0,2.28553605079651,0.19245009124279,0.0,766.976013183594,0.0,0.0,10.0,17.0699996948242,2.983478307724,0.0,0.0,0.461675941944122,0.0,0.0,183.0,0.0,0.573766946792603,1.0,0.0,,0.0 -InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.849719226360321,1.0,0.0320750139653683,814.039978027344,,0.5,18.0,0.0226804614067078,0.0,9.40397262573242,,22.9738216400146,0.0,9.24752616882324,5.55237483978271,24.5487785339355,0.0,4.14645862579346,3.60454678535461,4.90689039230347,0.0,1.0,27.720386505127,5.0,0.0,2.38531851768494,11.1484184265137,2.0,0.0,26.6400032043457,1.75509476661682,7.19961881637573,,0.102062076330185,68.0,24.4785995483398,0.963147819042206,6.01882028579712,0.0,,0.515406727790833,1.0,4.21332597732544,0.403521358966827,0.0721687823534012,0.23909005522728,3.62441825866699,-0.311561793088913,13.0666666030884,2.19643259048462,,0.217725947499275,6.55401659011841,0.0,0.400807023048401,601.544189453125,0.0,0.0,1.21266067028046,4.57142877578735,-0.116869740188122,0.5,5.0,,,0.0322910100221634,648.765014648438,0.16666667163372,0.0,0.0,-0.00474136089906096,0.667030155658722,0.0,0.0,1.0,1.13090085983276,0.0,3.33267259597778,0.0,384.0,,0.0,797.454528808594,1.73858118057251,0.176776692271233,0.0,0.400000005960464,741.289367675781,0.0,,3.12052822113037,0.0,0.0,650.064086914062,3.0,,5.0,45.3400001525879,3.08974194526672,0.0,,0.62212473154068,,0.0,185.0,0.0,0.967409491539001,0.0,,,0.0 -InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.333453446626663,1.0,0.0277777779847383,394.010009765625,,0.0,10.0,0.0320644564926624,0.0,6.17082834243774,,10.7744693756104,0.0,6.67872285842896,3.6056342124939,10.3320922851562,0.0,7.00378656387329,2.41644716262817,4.32192802429199,0.0,2.0,12.6641836166382,1.0,0.0,1.47501540184021,7.39734125137329,1.0,0.0,10.6641836166382,0.951289713382721,4.8256983757019,,0.0833333358168602,44.0,6.33209180831909,0.580445826053619,3.91457271575928,0.0,,0.232842564582825,0.75,2.83235192298889,0.0754449218511581,0.142258897423744,0.113158099353313,2.026038646698,-0.0237379856407642,8.10000038146973,1.59341299533844,,-0.0129380654543638,4.0,0.0,0.192386731505394,485.912841796875,0.0,0.0,0.735702276229858,2.65088748931885,-0.00100556772667915,0.428571432828903,7.0,,,0.0,515.63671875,0.0,0.0,0.0,-4.02387195208576e-05,0.367851138114929,0.0,0.0,0.0,0.492799282073975,0.333333343267441,1.96925938129425,0.0,127.0,,0.0,607.897399902344,0.841260969638824,0.0,0.0,0.471404522657394,488.235931396484,0.0,,0.997230291366577,0.0,0.0,267.409027099609,2.0,,4.0,20.2299995422363,1.22434425354004,0.0,,0.305482387542725,0.0,0.0,102.0,0.0,0.354761809110641,0.0,,,0.0 -InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.338806807994843,1.0,0.0277777779847383,124.019996643066,,0.0,9.0,0.0475345477461815,0.0,5.42889308929443,,17.4872226715088,0.0,4.88359355926514,2.91269135475159,11.2838296890259,1.0,6.59753942489624,2.10583806037903,4.16992521286011,0.0,2.0,15.2355670928955,0.0,0.0,1.25806415081024,6.69023466110229,0.0,0.0,13.5676584243774,0.66733592748642,4.3256983757019,,0.0833333358168602,40.0,6.61592149734497,0.479723811149597,3.53414583206177,0.0,,0.162293091416359,1.0,2.7127788066864,0.170918583869934,0.142258897423744,0.0130945695564151,1.73736357688904,-0.0573137700557709,7.11111116409302,1.37377345561981,,-0.016632117331028,3.23966932296753,0.0,0.285207271575928,442.905914306641,0.0,0.0,0.686886727809906,2.0,0.00878390669822693,0.5,5.0,,,0.0,476.026092529297,0.0,0.0,0.0,-0.00139407301321626,0.117851130664349,1.0,0.0,0.0,0.492799282073975,0.333333343267441,0.0,0.0,90.0,,0.0,565.161804199219,0.901047587394714,0.0,0.0,0.0,414.021270751953,0.0,,0.937443673610687,0.0,0.0,154.834548950195,0.0,,4.0,17.0699996948242,1.06903564929962,0.0,,0.368612706661224,0.0,0.0,77.0,0.0,0.305094510316849,0.0,0.0,,0.0 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.0,0.0,259.010009765625,0.0,0.0,3.0,0.0,0.0,4.90824842453003,0.0,6.77446889877319,0.0,0.0,2.11237239837646,5.66418409347534,0.0,0.0,2.31649661064148,3.58496260643005,0.0,0.0,7.99627590179443,3.0,0.0,0.61237245798111,5.207106590271,4.0,0.0,3.0,0.0,2.56066012382507,0.0,0.0,24.0,0.0,0.0,2.91421365737915,0.0,1.0,0.0,0.5,1.06066012382507,0.168171614408493,0.0,0.0,0.0,-0.0867317318916321,6.0,0.0,0.0,-0.0128095149993896,1.63265311717987,0.0,1.11237239837646,208.438781738281,0.0,0.0,0.0,5.33333349227905,0.0154554387554526,0.333333343267441,0.0,0.0,0.0,0.20412415266037,198.32487487793,2.44948983192444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,28.0,0.0,0.0,230.946090698242,1.06066012382507,0.353553384542465,0.0,0.0,79.263427734375,1.0,0.0,0.353553384542465,0.0,3.36358571052551,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.61237245798111,0.0,0.0,24.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.743529796600342,0.0,0.0453609228134155,184.029998779297,0.0,0.0,8.0,0.0967953726649284,0.0,8.10499858856201,0.0,127.711402893066,0.0,3.96540641784668,3.55177116394043,10.4502935409546,0.0,2.14913988113403,2.96502661705017,4.16992521286011,0.0,1.0,14.7263803482056,2.0,0.0,2.19974064826965,5.98312759399414,1.0,0.0,14.0213975906372,1.01717698574066,3.80453038215637,1.0,0.0833333358168602,36.0,3.95173740386963,0.593535959720612,3.23902487754822,0.0,0.0,0.193590745329857,999.0009765625,2.54033637046814,0.130238905549049,0.16666667163372,0.0514344498515129,1.50166130065918,-0.101551689207554,9.0,1.02437734603882,0.0,0.0528423488140106,3.92000007629395,0.0,0.502963483333588,414.335418701172,0.0,0.0,0.333333343267441,2.38016533851624,-0.0143275251612067,0.999000012874603,3.0,0.0,0.0,0.0,405.963470458984,0.0,0.0,0.0,-0.0020825860556215,0.0833333358168602,0.0,0.154303357005119,0.0,0.471404522657394,0.0,1.3731781244278,0.0,8000000000.0,0.0,0.0,484.187622070312,1.13807117938995,0.0,0.0,0.5,342.791625976562,0.0,0.0,1.04044008255005,0.16666667163372,0.0,74.2046737670898,0.0,0.0,4.0,0.0,1.13807117938995,0.0,1.0,1.11529469490051,0.0,0.0,-1179869184.0,0.0,0.811570227146149,0.0,1.0,0.0,0.0 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.34151828289032,1.0,0.0277777779847383,146.039993286133,,0.0,14.0,0.0284601077437401,0.0,5.55870962142944,,13.6833953857422,0.0,5.08567523956299,2.94048285484314,12.6052093505859,1.0,5.67623996734619,1.93377661705017,4.45943164825439,0.0,2.0,16.1031150817871,0.0,0.0,1.26041793823242,8.26758480072021,0.0,0.0,16.4911079406738,0.753454267978668,5.25321865081787,,0.0833333358168602,50.0,14.3763866424561,0.402285575866699,4.36065673828125,0.0,,0.119209244847298,0.666666686534882,3.34855341911316,0.203106626868248,0.107038088142872,0.0405527837574482,2.62088251113892,-0.0213904473930597,9.09090900421143,1.79927670955658,,-0.00774418050423265,4.13265323638916,0.0,0.185150861740112,438.410339355469,0.0,0.814325273036957,0.702221035957336,2.21453285217285,-0.071454718708992,0.400000005960464,5.0,,,0.0,487.488220214844,0.0,0.0,0.0,-0.0762858986854553,0.34432190656662,1.0,0.0322748608887196,0.0,0.636082768440247,1.0,0.0,0.0,150.0,,0.0,608.963317871094,1.48758697509766,0.0,0.0,0.0,533.755615234375,0.0,,2.22699189186096,0.20412415266037,0.0,303.690582275391,0.0,,4.0,62.8899993896484,2.58764219284058,0.0,,0.372172027826309,0.0,0.0,89.0,0.0,0.41628423333168,0.0,,,0.0 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,149.009994506836,0.0,0.0,0.0,0.0,0.0,3.23667550086975,0.0,5.77446889877319,0.0,4.24264049530029,2.0773503780365,5.66418409347534,0.0,0.0,1.31947922706604,3.32192802429199,0.0,0.0,5.66418409347534,2.0,0.0,0.827350258827209,3.5355339050293,0.0,0.176776692271233,0.0,0.510310351848602,2.5,0.0,0.0,20.0,0.0,0.0,1.76776695251465,0.0,1.0,0.0,0.0,1.25,0.168022021651268,0.0,0.0,0.883883476257324,-0.0895852074027061,3.20000004768372,0.0,0.0,0.00557419145479798,1.44000005722046,0.0,0.0,150.798736572266,0.0,0.0,0.0,0.639999985694885,0.0,0.0,2.0,0.0,0.0,0.0,150.494125366211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.102062076330185,20.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,0.0,0.0,674.010009765625,0.0,0.0,8.0,0.0,0.0,7.3969612121582,0.0,11.7744693756104,0.0,13.1851243972778,4.48044109344482,10.3320922851562,0.0,0.0,2.67588090896606,4.45943164825439,0.0,0.0,9.33209228515625,2.0,0.0,1.60938704013824,8.3639612197876,1.0,0.0,8.33209228515625,0.961231768131256,5.41421365737915,0.0,0.0,38.0,7.33209180831909,0.554693520069122,3.47487378120422,0.0,0.0,0.303839206695557,1.0,2.20710682868958,0.125168293714523,0.0,0.144764229655266,1.38388347625732,-0.0677591934800148,11.0,0.853553414344788,0.0,-0.0168351531028748,10.0,0.0,0.0,444.345703125,0.0,0.0,0.515165030956268,10.0,0.0368786603212357,0.5,6.0,0.0,0.0,0.0,421.234558105469,0.0,0.0,0.0,-0.0120646534487605,0.301776707172394,0.0,0.0,0.0,0.0,0.0,2.17015647888184,0.0,220.0,0.0,0.0,383.368225097656,0.0,0.0,0.0,0.0,338.621185302734,0.0,0.0,0.0,0.0,0.0,289.339080810547,7.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.642725229263306,1.0,0.0240562614053488,124.050003051758,,0.0,16.0,0.0519244112074375,0.0,6.61525297164917,,22.3961486816406,0.0,2.62074136734009,3.41811323165894,15.5569467544556,1.0,7.48569059371948,2.48797702789307,4.58496236801147,0.0,3.0,22.0065898895264,0.0,0.0,1.66157364845276,9.13782787322998,0.0,0.0,24.1801338195801,0.897115290164948,5.64706563949585,,0.0680413842201233,56.0,18.2086448669434,0.55580198764801,4.96276092529297,0.0,,0.243003889918327,1.0,3.87022233009338,0.2425357401371,0.155437618494034,0.0578331165015697,2.6262321472168,-0.03404526039958,10.0833330154419,1.93356513977051,,-0.00421808147802949,4.296875,0.0,0.358800143003464,562.629028320312,0.0,0.721124768257141,1.26579093933105,2.49307489395142,-0.042327705770731,0.5,5.0,,0.0,0.0,632.089904785156,0.0,0.0,0.0,-0.0493556745350361,0.419323533773422,1.0,0.0669770687818527,0.0,0.902368903160095,1.65096366405487,0.0,0.0,195.0,,0.0,813.698608398438,2.06622362136841,0.0,0.0,0.0,718.919677734375,0.0,,2.33734011650085,0.284517794847488,0.0,399.850280761719,0.0,,3.0,62.8899993896484,2.81630682945251,0.0,,0.685956537723541,0.0,0.0,112.0,0.0,0.63110363483429,0.0,0.0,,0.0 -InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,4.96651601791382,4.0,0.244818076491356,790.010009765625,0.0,0.0,15.0,0.621399641036987,0.0,7.05204153060913,0.0,11.3599882125854,0.0,6.52912902832031,5.02357006072998,13.1661853790283,0.0,10.3923044204712,5.2799277305603,4.45943164825439,0.0,0.0,21.498556137085,0.0,3.46410155296326,4.08560419082642,7.47469139099121,0.0,0.0,15.498556137085,4.17763376235962,5.23489475250244,0.0,0.244818076491356,68.0,6.4985556602478,3.22649216651917,5.72821569442749,3.0,0.0,2.37450933456421,0.333333343267441,4.34442329406738,0.0250725504010916,0.696114242076874,1.27255165576935,4.54365921020508,-0.00619121035560966,6.50887584686279,3.43781685829163,0.0,-0.00590305589139462,1.83673465251923,0.0,1.22216188907623,811.104614257812,0.0,0.0,2.67336773872375,0.87791496515274,-0.000406366802053526,0.25,6.0,0.0,0.0,0.102062076330185,999.517272949219,0.0,0.0,0.0,-3.56415366695728e-05,1.35882472991943,0.0,0.0,0.0,1.5391491651535,1.5,0.0,0.0,124.0,0.0,0.0,1532.45581054688,2.1855046749115,0.176776692271233,1.5,0.0,1112.50512695312,1.0,0.0,4.68759679794312,0.0,0.0,374.199279785156,6.0,0.0,0.0,26.0200004577637,6.07968759536743,0.0,0.0,1.81947922706604,0.0,0.0,91.0,0.0,3.80547738075256,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,0.0,205.009994506836,0.0,0.0,2.0,0.0,0.0,3.69867062568665,0.0,5.35998821258545,0.0,2.38110160827637,2.11535501480103,4.16618537902832,0.0,0.0,1.14222848415375,3.32192802429199,0.0,0.0,3.16618514060974,2.0,0.0,0.557677507400513,4.12132024765015,1.0,0.0,2.16618514060974,0.20412415266037,2.41421365737915,0.0,0.0,14.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0296331718564034,0.0,0.0,0.353553384542465,-0.0120891099795699,5.0,0.0,0.0,-0.0025251773186028,4.0,0.0,0.0,156.73908996582,0.0,0.0,0.0,4.0,-0.000195963642909192,0.5,2.0,0.0,0.0,0.0,132.316009521484,0.0,0.0,0.0,-6.33497484159307e-06,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,95.8805923461914,0.0,0.0,0.0,0.0,57.0459022521973,0.0,0.0,0.0,0.0,0.0,22.8305397033691,3.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.316126346588135,0.0,0.0277777779847383,140.020004272461,,0.0,7.0,0.0475345477461815,0.0,5.0206446647644,,16.0727424621582,0.0,3.30192732810974,2.67698907852173,10.1179227828979,0.0,5.65685415267944,1.98798704147339,4.0,0.0,2.0,14.2358455657959,0.0,0.0,1.12198138237,5.98312759399414,0.0,0.0,11.2358455657959,0.588768482208252,3.78769373893738,,0.0833333358168602,36.0,4.11792278289795,0.440440118312836,3.3650438785553,0.0,,0.095069095492363,0.666666686534882,2.30453038215637,0.0672009140253067,0.16666667163372,0.0,1.4267463684082,-0.0198609493672848,6125.0,1.30473780632019,,-0.00337254512123764,2.51999998092651,0.0,0.285207271575928,411.37646484375,0.0,0.0,0.333333343267441,1.79999995231628,-0.00221526832319796,0.400000005960464,6.0,,0.0,0.0,436.046875,0.0,0.0,0.0,-0.0298122633248568,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,,0.0,513.993774414062,0.816496610641479,0.0,0.0,0.0,341.955291748047,0.0,,0.760079681873322,0.0,0.0,91.2741775512695,0.0,,4.0,26.0200004577637,1.13807117938995,0.0,,0.329329013824463,0.0,0.0,58.0,0.0,0.259733587503433,0.0,0.0,,1.0 -InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,639.02001953125,0.0,0.0,7.0,0.0,0.0,8.69213008880615,0.0,22.2555065155029,0.0,5.26933193206787,6.37831497192383,15.6791410446167,0.0,0.0,4.67423439025879,4.32192802429199,0.0,0.0,14.6791410446167,6.0,0.0,3.70679569244385,7.65685415267944,2.0,0.0,16.4673233032227,2.539057970047,4.91421365737915,0.0,0.0,34.0,9.33957004547119,1.73737239837646,3.12132024765015,0.0,0.0,1.28033006191254,0.800000011920929,1.95710682868958,0.0553007423877716,0.0,0.717830061912537,1.20710682868958,-0.0291747413575649,10.0,0.728553414344788,0.0,-0.0144477123394608,9.0,0.0,0.0,698.294372558594,0.0,0.0,0.426776707172394,9.14285755157471,0.0287320986390114,0.444444447755814,2.0,2.0,0.0,0.0,660.261840820312,0.111111111938953,0.0,0.0,-0.0143068432807922,0.239276692271233,0.0,0.0,0.0,0.0,0.0,3.31746673583984,0.0,165.0,0.0,0.0,596.407104492188,0.0,0.0,0.0,0.0,511.983581542969,0.0,0.0,0.0,0.0,0.0,423.092407226562,6.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.131130903959274,0.0,0.0248451996594667,233.009994506836,0.0,0.0,7.0,0.0175682101398706,0.0,4.96372127532959,0.0,8.35998821258545,0.0,5.08567523956299,2.83114099502563,8.33237075805664,0.0,3.04182171821594,1.67462837696075,4.0,0.0,1.0,9.49855613708496,2.0,0.0,1.08838546276093,5.81999111175537,1.0,0.0,7.33237028121948,0.607262790203094,3.9318516254425,0.0,0.102062076330185,34.0,3.0,0.33952996134758,2.91228413581848,0.0,0.0,0.10484915971756,0.666666686534882,2.30209517478943,0.0622906982898712,0.0721687823534012,0.0351364202797413,1.59538793563843,-0.0310906525701284,6125.0,1.10517168045044,0.0,-0.00411734310910106,3.11111116409302,0.0,0.0912870913743973,355.043609619141,0.0,0.0,0.348461717367172,1.79999995231628,0.00357204163447022,0.400000005960464,5.0,0.0,0.0,0.0,368.395751953125,0.0,0.0,0.0,0.00046278300578706,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,1.67081260681152,0.0,64.0,0.0,0.0,412.840515136719,0.492799282073975,0.0,0.0,0.5,301.026214599609,0.0,0.0,0.594861328601837,0.0,0.0,113.167167663574,1.0,0.0,4.0,12.8900003433228,0.492799282073975,0.0,1.0,0.19669634103775,0.0,0.0,60.0,0.0,0.19669634103775,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.299924463033676,1.0,0.0277777779847383,192.050003051758,,0.0,15.0,0.0263114888221025,0.0,6.05870962142944,,15.0433835983276,0.0,3.30192732810974,3.15292167663574,13.7713947296143,1.0,7.06555128097534,2.1682345867157,4.58496236801147,0.0,2.0,18.8227672576904,0.0,0.0,1.36264097690582,9.13782787322998,0.0,0.0,17.6572933197021,0.74741268157959,5.60906076431274,,0.0833333358168602,56.0,12.4911079406738,0.438071399927139,5.16289377212524,0.0,,0.202339142560959,0.75,3.70211458206177,0.210523203015327,0.0962250456213951,0.0776545703411102,2.47831320762634,-0.0538405850529671,10.0833330154419,1.65307700634003,,-0.0185545794665813,4.296875,0.0,0.254062294960022,498.128326416016,0.0,0.650697648525238,1.18122553825378,2.77777767181396,0.00524863880127668,0.428571432828903,5.0,,,0.0,552.714416503906,0.0,0.0,0.0,0.0162649117410183,0.829344630241394,0.0,0.0320644564926624,0.0,1.0,1.31037068367004,0.0,0.16666667163372,206.0,,0.0,701.325744628906,2.0808801651001,0.0,0.0,0.0,606.722045898438,0.0,,2.0483078956604,0.333333343267441,0.0,347.128112792969,0.0,,4.0,88.9100036621094,1.94267082214355,0.0,,0.436357140541077,,0.0,126.0,0.0,0.373009651899338,1.0,,,1.0 -InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,1.3539696931839,2.0,0.115408346056938,744.010009765625,0.0,0.0,17.0,0.0974529832601547,0.0,7.81709241867065,0.0,13.7744693756104,0.0,12.4071960449219,5.10738754272461,14.3320922851562,0.0,11.3998241424561,3.86898136138916,4.70043992996216,0.0,1.0,18.6641845703125,0.0,0.0,2.95720601081848,9.09601211547852,0.0,0.0,17.9962768554688,2.20034623146057,6.37700986862183,0.0,0.185395404696465,64.0,13.9962759017944,1.58622527122498,5.32368564605713,2.0,0.0,0.681880831718445,0.75,4.43315410614014,0.0752628296613693,0.190371423959732,0.396014004945755,3.60758376121521,-0.0240395702421665,9.55102062225342,2.79330086708069,0.0,-0.0120746847242117,4.48148155212402,0.0,0.319485425949097,794.780578613281,0.0,0.0,1.37313032150269,2.26843094825745,-0.00144939380697906,0.428571432828903,10.0,0.0,0.0,0.0,900.232055664062,0.0,0.0,0.0,-6.77500938763842e-05,0.885919213294983,0.0,0.0765515118837357,0.0,0.538451671600342,2.38110160827637,0.0,0.0,240.0,0.0,0.0,1163.80651855469,1.44017744064331,0.0,0.0,0.0,1059.57580566406,0.0,0.0,2.34362530708313,0.164266422390938,0.0,736.548522949219,4.0,0.0,5.0,20.2299995422363,3.05891346931458,0.0,0.0,0.791937947273254,0.0,0.0,151.0,0.0,1.15334379673004,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,0.0,0.231455028057098,51.0200004577637,0.0,0.0,2.0,0.0,0.0,5.42075681686401,1.0,55.3858451843262,0.0,1.88988161087036,3.30687761306763,14.9922456741333,0.0,2.38110160827637,2.6372766494751,3.58496260643005,0.0,1.0,21.6449222564697,2.0,0.0,1.96599161624908,4.40577745437622,0.0,0.144337564706802,24.413890838623,1.39103937149048,2.8938467502594,0.0,0.144337564706802,26.0,0.0,0.462910056114197,2.38962864875793,0.0,0.0,0.0,0.5,1.64384686946869,0.0575945116579533,0.0,0.0,1.12993609905243,-0.0193895921111107,4.16666650772095,0.288675129413605,0.0,-0.0199024472385645,1.63265311717987,0.0,0.327326834201813,458.352996826172,0.0,0.0,0.0,0.979591846466064,0.0104947844520211,0.333333343267441,2.0,0.0,0.0,0.0,475.764221191406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,26.0,0.0,0.0,532.438720703125,0.40824830532074,0.0,0.0,0.0,125.399444580078,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,3.0,28.2399997711182,0.0,0.0,0.0,0.589874088764191,0.0,0.117851130664349,29.0,0.0,0.694365084171295,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.941291570663452,2.0,0.0856666043400764,783.010009765625,0.0,0.0,25.0,0.0535915903747082,0.0,9.95276737213135,,18.3599872589111,0.0,19.704891204834,6.01259756088257,20.3323707580566,0.0,17.0738658905029,4.14011859893799,5.16992521286011,0.0,4.0,26.6647415161133,0.0,0.0,2.88820123672485,12.2088956832886,0.0,0.0,25.8309268951416,1.97408437728882,8.93265342712402,,0.287457466125488,92.0,21.6647415161133,1.3435115814209,7.48294544219971,0.0,0.0,0.620542407035828,1.0,6.38832187652588,0.0604903548955917,0.214076176285744,0.388428390026093,5.33424663543701,-0.0270533934235573,13.0050001144409,4.43013048171997,0.0,-0.00781500805169344,6.43787002563477,0.0,0.295766115188599,1190.07958984375,0.0,0.0,2.4943151473999,3.32179927825928,0.00321235531009734,0.5,15.0,,0.0,0.0,1368.09802246094,0.0,0.0,0.0,0.00119765533600003,1.92760765552521,0.0,0.0430331490933895,0.0,0.666666686534882,2.94168281555176,0.0,0.0,621.0,0.0,0.0,1807.77026367188,1.84236586093903,0.0,0.0,0.0,1736.81103515625,0.0,0.0,2.95819163322449,0.16666667163372,0.0,1417.9599609375,0.0,0.0,13.0,12.8900003433228,4.02241134643555,0.0,1.0,0.651367247104645,0.0,0.0,304.0,0.0,0.853179216384888,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0510310381650925,0.0,0.0,790.010009765625,1.0,0.0,8.0,0.0,0.0,7.85799598693848,0.0,11.7744693756104,0.0,9.33325862884521,4.76478433609009,10.3320922851562,0.0,2.07099652290344,3.21978211402893,4.45943164825439,0.0,0.0,10.6641836166382,2.0,0.0,1.88239216804504,8.52709770202637,2.0,0.0,8.33209228515625,1.15427553653717,5.27005577087402,0.0,0.0,40.0,7.33209180831909,0.691196084022522,3.95028901100159,0.0,0.0,0.400361090898514,0.800000011920929,2.13502788543701,0.121041655540466,0.0,0.220598042011261,1.33291590213776,-0.0234891343861818,11.0,0.817513883113861,0.0,-0.0351925380527973,8.10000038146973,1.0,0.144337564706802,470.746429443359,0.0,0.0,0.489681273698807,10.0,-0.00172985868994147,0.444444447755814,7.0,0.0,0.0,0.0,451.030609130859,0.111111111938953,0.0,0.0,-0.000106062878330704,0.283756941556931,0.0,0.0,0.0,0.40824830532074,0.0,3.57028555870056,0.0,212.0,0.0,0.0,432.645965576172,0.288675129413605,0.0,0.0,0.70710676908493,360.496765136719,0.0,0.0,0.20412415266037,0.0,0.0,306.642181396484,7.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,139.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,30.0100002288818,1.0,0.0,0.0,0.0,0.0,1.98559856414795,0.0,3.77446913719177,0.0,0.0,0.813052535057068,2.33209204673767,1.0,0.0,0.235702261328697,2.58496260643005,0.0,0.0,1.33209192752838,1.0,0.0,0.0,2.70710682868958,1.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,6.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,1.0,0.0,0.133489936590195,0.0,0.0,0.0,-0.0432371459901333,3.0,0.0,0.0,-0.0235078223049641,2.0,0.0,0.0,39.1578178405762,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,26.5063018798828,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,11.4356460571289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,2.25873851776123,0.0,0.0180421955883503,59.0499992370605,0.0,0.0,17.0,0.0899004265666008,0.0,8.06013774871826,,42.6254844665527,0.0,0.0,4.06874370574951,19.1390419006348,0.0,3.04182171821594,3.38711333274841,4.45943164825439,0.0,5.0,32.2780838012695,0.0,0.0,2.63020372390747,8.59385776519775,0.0,0.0,54.5675621032715,1.46405327320099,5.03658103942871,,0.0453609228134155,54.0,43.2092895507812,0.698326647281647,4.76762008666992,0.0,0.0,0.331065982580185,0.666666686534882,4.19739627838135,0.283213078975677,0.226804599165916,0.0646923407912254,2.53098058700562,-0.0156864617019892,9.09090900421143,1.52339267730713,0.0,-0.129288241267204,3.1640625,0.0,0.666701912879944,811.440490722656,0.0,0.0,0.753461480140686,1.60000002384186,-0.0498832538723946,0.400000005960464,6.0,,0.0,0.0,921.857727050781,0.0,0.0,0.0,-0.00721338065341115,0.181443691253662,0.0,0.241435110569,0.0,1.04875481128693,6.08364343643188,0.0,0.0,140.0,,0.0,1244.58850097656,2.88704609870911,0.0,0.0,0.0,1129.6298828125,0.0,0.0,3.69016051292419,0.494387745857239,0.0,508.041900634766,0.0,0.0,1.0,20.2299995422363,5.03910875320435,0.0,0.0,1.61306118965149,0.0,0.0,89.0,0.0,1.93038213253021,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.98233950138092,1.0,0.0240562614053488,751.039978027344,,0.0,20.0,0.0446354746818542,0.0,9.48194026947021,,17.268913269043,0.142857149243355,1.65096366405487,4.65874338150024,16.8272018432617,0.0,6.4474196434021,3.45096325874329,4.90689039230347,0.0,3.0,22.8779563903809,1.0,0.0,2.05048894882202,11.4222850799561,4.0,0.0,22.3252010345459,1.34426963329315,7.04091262817383,,0.0680413842201233,70.0,18.8269233703613,0.646454393863678,6.31335544586182,0.0,,0.357702940702438,0.800000011920929,4.63319873809814,0.391830176115036,0.155437618494034,0.155790910124779,3.47127461433411,-0.332147359848022,13.0666666030884,2.17616105079651,,0.22700223326683,5.91499996185303,0.0,0.541360318660736,802.583129882812,0.0,0.0,1.54986476898193,3.81096410751343,-0.10746918618679,0.444444447755814,5.0,,,0.0,886.057067871094,1.17047572135925,0.0,0.0,-0.0320815518498421,0.845352828502655,0.0,0.101817518472672,0.5,1.19791758060455,2.40685200691223,3.18138217926025,0.0,392.0,,0.0,1157.83947753906,2.30306458473206,0.0,0.0,4.60920763015747,1106.03662109375,0.0,,3.2923891544342,0.232307806611061,0.0,839.272521972656,0.0,,3.0,45.060001373291,3.53175854682922,0.0,,0.897701799869537,0.0,0.0,201.0,0.0,1.14877307415009,1.0,0.0,,0.0 -InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.30288428068161,0.0,0.0215165745466948,157.050003051758,2.0,0.0,15.0,0.0215165745466948,0.0,5.89018821716309,0.0,15.4578638076782,0.0,2.38110160827637,3.04669237136841,13.660737991333,2.0,5.24148273468018,2.01837277412415,4.58496236801147,0.0,2.0,19.5420475006104,0.0,0.0,1.18732845783234,9.13782787322998,0.0,0.0,18.7084178924561,0.672928333282471,5.60906076431274,0.0,0.0833333358168602,56.0,13.6567354202271,0.399838238954544,5.1747989654541,0.0,0.0,0.148555740714073,1.0,3.64094686508179,0.474816203117371,0.0962250456213951,0.0573924332857132,2.47779703140259,-0.211943745613098,10.0833330154419,1.94273996353149,0.0,-0.147509694099426,4.296875,0.0,0.220386534929276,483.489562988281,0.0,1.44224953651428,1.09033453464508,2.77777767181396,0.25457775592804,0.5,5.0,0.0,0.0,0.0,538.024658203125,0.0,0.0,0.0,-0.0176308285444975,0.542035043239594,0.0,0.0235702265053988,0.0,1.0,2.94168281555176,0.0,0.0,197.0,0.0,0.0,684.9873046875,2.03762817382812,0.0,0.0,0.0,600.020446777344,0.0,0.0,2.01174688339233,0.333333343267441,0.0,383.930541992188,0.0,0.0,3.0,87.4899978637695,2.56613421440125,0.0,1.0,0.343054443597794,0.0,0.0,112.0,0.0,0.319667249917984,2.0,0.0,2.0,0.0 -InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.707739114761353,0.0,0.0,1810.05004882812,0.0,1.44224953651428,20.0,0.0,0.0,12.4775476455688,0.0,21.4578647613525,0.0,3.32123494148254,6.82210254669189,20.1552925109863,0.0,4.36449432373047,3.90169477462769,5.16992521286011,0.0,0.0,23.5380439758301,12.0,0.0,2.33172631263733,13.8031187057495,5.0,0.0,23.5422325134277,1.63411009311676,8.67176342010498,0.0,0.0,72.0,27.649845123291,0.88487446308136,6.46332740783691,2.0,4.0,0.591871440410614,1.0,4.25909805297852,0.763079643249512,0.0,0.156339138746262,3.62736916542053,-0.528468549251556,18.0,2.1256582736969,0.0,0.049226138740778,12.055401802063,0.0,0.359689563512802,808.315673828125,0.0,0.0,1.47831320762634,9.60000038146973,0.381618171930313,0.5,0.0,0.0,0.0,0.0,833.894470214844,1.35865521430969,0.0,0.0,-0.370739459991455,0.464615613222122,0.0,0.0,0.0,0.696923434734344,0.25,6.7946605682373,0.0,707.0,0.0,0.0,956.205322265625,1.14638590812683,0.0,0.0,2.3751335144043,994.242980957031,0.0,0.0,2.08480620384216,0.0,0.0,1034.62365722656,6.0,1.0,0.0,40.1599998474121,2.17900776863098,0.0,0.0,0.511507034301758,0.0,0.0,263.0,0.0,0.735803067684174,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.71381533145905,1.0,0.0180421955883503,231.070007324219,,0.0,25.0,0.069353960454464,0.0,9.14608192443848,,62.4904251098633,0.0,0.5,4.50844240188599,23.2541599273682,1.0,5.08567523956299,3.40737676620483,4.90689039230347,0.0,5.0,35.7368354797363,0.0,0.0,2.33019018173218,11.5854215621948,1.0,0.0,49.3147354125977,1.52313899993896,7.02327442169189,,0.0453609228134155,72.0,50.1406707763672,0.954002976417542,6.13390111923218,0.0,,0.413281440734863,0.5,5.05175018310547,0.518034517765045,0.181061014533043,0.124773688614368,4.09292221069336,-0.101764857769012,13.0666666030884,3.10670733451843,,-0.106670774519444,5.36507940292358,0.0,0.566908895969391,827.103698730469,0.0,1.35614991188049,1.49760687351227,2.57142853736877,-0.0129044903442264,0.333333343267441,5.0,,,0.0,956.59130859375,0.0,0.0,0.0,-0.189882174134254,0.617735326290131,1.0,0.114159189164639,1.01626551151276,1.17534625530243,6.08364343643188,0.400000005960464,0.0,332.0,,0.0,1319.25024414062,2.9537787437439,0.0,0.0,1.61098504066467,1377.41674804688,0.0,,4.84337615966797,0.426677763462067,0.0,1018.21472167969,0.0,,1.0,92.3499984741211,7.23388910293579,0.0,,1.10364389419556,0.0,0.0,147.0,0.0,1.3950297832489,0.0,0.0,,0.0 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,2.37209272384644,1.0,0.0144337564706802,1258.06994628906,0.0,1.5,26.0,0.0286596473306417,0.5,13.7544717788696,0.0,33.8215484619141,0.0,0.646330416202545,8.89717674255371,33.8517189025879,0.0,3.08086538314819,7.16955280303955,5.24792766571045,0.0,3.0,43.4697799682617,9.0,0.0,4.55974721908569,14.4662551879883,5.0,0.0,41.4071273803711,3.38412761688232,8.8979959487915,0.0,0.0680413842201233,90.0,41.7638168334961,1.54264938831329,8.19718456268311,1.0,3.0,0.986797273159027,0.800000011920929,5.50829362869263,0.535009741783142,0.155437618494034,0.517177760601044,4.7468409538269,-0.466580539941788,17.0526313781738,3.09187316894531,0.0,0.441913247108459,7.69526624679565,0.0,1.44108521938324,1014.22424316406,0.0,0.0,2.04244256019592,5.47919130325317,-0.385480850934982,0.444444447755814,2.0,0.0,0.0,0.111803397536278,1126.97888183594,1.54871988296509,0.0,0.0,0.216204479336739,1.26112627983093,0.0,0.0577350258827209,0.0,1.91957592964172,2.94168281555176,3.25366878509521,0.0,720.0,0.0,0.0,1485.33422851562,3.01612949371338,0.176776692271233,0.0,5.53954696655273,1478.7646484375,0.0,0.0,4.7674298286438,0.16666667163372,0.0,1402.73681640625,2.0,0.0,1.0,95.370002746582,5.52602338790894,0.0,2.0,1.90711963176727,0.0,0.0,266.0,0.0,2.66581845283508,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.144337564706802,0.0,0.0883883461356163,247.009994506836,1.0,0.0,5.0,0.0360843911767006,0.0,4.44378232955933,0.0,7.77446889877319,0.0,6.08364343643188,2.91123104095459,7.33209180831909,0.0,3.04182171821594,2.09933519363403,3.80735492706299,0.0,0.0,8.66418361663818,0.0,0.0,1.4112309217453,5.11288404464722,0.0,0.0,5.66418409347534,0.946114242076874,3.3938467502594,0.0,0.102062076330185,30.0,1.33209192752838,0.632392168045044,2.74318218231201,0.0,0.0,0.0721687823534012,0.333333343267441,1.89384686946869,0.119860500097275,0.102062076330185,0.0,1.30671286582947,-0.0240863692015409,5.14285707473755,0.901047587394714,0.0,-0.0319590643048286,2.34375,1.0,0.102062076330185,282.326141357422,0.0,0.0,0.20412415266037,1.5,-0.00359773938544095,0.25,5.0,0.0,0.0,0.0,292.196197509766,0.0,0.0,0.0,-0.000287080794805661,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,42.0,0.0,0.0,321.069000244141,0.40824830532074,0.0,0.0,0.0,188.0625,0.0,0.0,0.433012694120407,0.0,0.0,27.6939754486084,5.0,0.0,0.0,17.0699996948242,0.40824830532074,0.0,0.0,0.144337564706802,0.0,0.0,45.0,0.0,0.153093114495277,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.975243747234344,1.0,0.0240562614053488,443.040008544922,,0.200000002980232,20.0,0.0316699855029583,0.0,9.62786388397217,,59.5814971923828,0.0,2.24957680702209,5.15918636322021,21.3131351470947,0.0,8.44337368011475,3.18375539779663,4.80735492706299,0.0,3.0,25.645227432251,1.0,0.0,2.33770799636841,10.5520420074463,2.0,0.0,35.8392944335938,1.4060081243515,6.72307538986206,,0.0680413842201233,64.0,31.0723724365234,0.896286487579346,5.30504083633423,0.0,,0.504793107509613,0.75,4.6332836151123,0.513232350349426,0.135508760809898,0.218189314007759,3.23639321327209,-0.206110909581184,12.0714282989502,2.5088369846344,,-0.0559803135693073,5.77777767181396,1.0,0.27130451798439,799.453247070312,0.0,0.0,1.57611691951752,2.99432897567749,-0.0465478040277958,0.428571432828903,5.0,,0.0,0.0,881.54345703125,0.142857149243355,0.0,0.0,-0.0700819492340088,0.767508387565613,0.0,0.0378436781466007,0.447213590145111,0.742575824260712,3.30192732810974,2.05947661399841,0.0,299.0,,0.0,1134.87219238281,2.00668382644653,0.0,0.0,2.26758503913879,1150.83911132812,0.0,,2.88538336753845,0.164266422390938,0.0,886.313903808594,1.0,,3.0,35.5299987792969,3.79931259155273,0.0,,0.704970896244049,0.0,0.0,150.0,0.0,0.901198387145996,1.0,0.0,,0.0 -InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.159806162118912,1.0,0.0320750139653683,184.020004272461,,0.0,9.0,0.0160375069826841,0.0,4.83396482467651,,10.1344566345215,0.0,6.08364343643188,2.63429045677185,9.49827766418457,1.0,4.74510288238525,1.71463215351105,4.16992521286011,0.0,1.0,12.0517435073853,0.0,0.0,1.04722607135773,6.69023466110229,0.0,0.0,9.99655437469482,0.596021771430969,4.30453062057495,,0.102062076330185,40.0,5.99655437469482,0.339151322841644,3.6421070098877,0.0,,0.0846979916095734,0.666666686534882,2.59263896942139,0.0934349223971367,0.0589255653321743,0.030381890013814,1.80083346366882,-0.0463366359472275,7.11111116409302,1.25044357776642,,0.00452922098338604,3.23966932296753,0.0,0.139235034584999,404.672241210938,0.0,0.0,0.451184451580048,2.0,-0.00463691959157586,0.400000005960464,5.0,,,0.0,432.809356689453,0.0,0.0,0.0,-0.000265967944869772,0.235702261328697,0.0,0.0186339002102613,0.0,0.5,1.0,0.0,0.0,88.0,,0.0,511.568756103516,1.04044008255005,0.0,0.0,0.0,389.013366699219,0.0,,1.05473780632019,0.16666667163372,0.0,178.080841064453,0.0,,5.0,44.0800018310547,1.04044008255005,0.0,,0.239709228277206,,0.0,69.0,0.0,0.211746796965599,1.0,,,0.0 -InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.146816805005074,0.0,0.0,1129.0400390625,2.0,0.200000002980232,15.0,0.0,0.0,10.2898473739624,0.0,19.0978755950928,0.0,6.99169063568115,6.01516723632812,16.9925518035889,2.0,5.05460739135742,3.64804720878601,5.0,0.0,0.0,19.5414905548096,4.0,0.0,2.05512952804565,12.2257680892944,2.0,0.0,17.6567363739014,1.00914525985718,7.70190715789795,0.0,0.0,62.0,16.6567363739014,0.562889397144318,5.77925729751587,0.0,2.0,0.343113034963608,0.857142865657806,3.75321888923645,0.541708528995514,0.0,0.160336509346962,2.34330940246582,-0.319130003452301,16.0,1.63796746730804,0.0,0.159650325775146,11.484375,0.0,0.117851130664349,617.683654785156,0.0,0.200000002980232,1.03950572013855,11.324444770813,-0.0796636641025543,0.461538463830948,6.0,0.0,0.0,0.0,611.20849609375,0.0769230797886848,0.0,0.0,-0.28446838259697,0.47052201628685,0.0,0.0,1.26491105556488,0.577350258827209,0.333333343267441,3.26492476463318,0.0,590.0,0.0,0.0,630.467590332031,0.816496610641479,0.0,0.0,0.63245552778244,587.832824707031,0.0,0.0,0.813052535057068,0.0,0.0,540.671936035156,8.0,0.0,0.0,52.5999984741211,0.977283895015717,0.0,0.0,0.16666667163372,0.0,0.0,288.0,0.0,0.159517794847488,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.463865697383881,0.0,0.0277777779847383,1594.03002929688,,0.0,21.0,0.0237628296017647,0.0,12.0618238449097,,20.9089260101318,0.0,14.6996955871582,7.1980767250061,20.3286457061768,1.0,7.8262038230896,4.74297046661377,5.24792766571045,0.0,2.0,24.3803901672363,3.0,0.0,2.90296697616577,13.9244394302368,2.0,0.0,23.214204788208,1.91042149066925,9.23638248443604,,0.0833333358168602,82.0,21.9928302764893,1.21117663383484,7.34416103363037,0.0,,0.646665751934052,0.857142865657806,5.01911878585815,0.319021105766296,0.117851130664349,0.370756596326828,3.94392991065979,-0.164131000638008,17.0526313781738,3.0041675567627,1.0,-0.0493304431438446,10.7479343414307,0.0,0.22347529232502,984.041931152344,0.0,0.0,1.78693354129791,8.0,0.116011403501034,0.461538463830948,12.0,,0.0,0.0,1040.23107910156,0.0769230797886848,0.0,0.0,-0.101370438933372,1.151740193367,0.0,0.0152145158499479,0.200000002980232,0.741581618785858,1.65096366405487,3.61924481391907,0.0,894.0,,0.0,1213.06457519531,1.15688526630402,0.0,0.0,1.23798990249634,1165.58325195312,0.0,,1.85069835186005,0.0833333358168602,0.0,1035.12072753906,7.0,,4.0,41.8199996948242,2.47696924209595,0.0,,0.319223135709763,0.0,0.0,386.0,0.0,0.432943671941757,1.0,0.0,,0.0 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,0.0,0.0,80.0100021362305,0.0,0.0,2.0,0.0,0.0,2.93877744674683,0.0,5.77446889877319,0.0,2.38110160827637,1.45845627784729,4.33209180831909,0.0,0.0,0.677730917930603,3.32192802429199,0.0,0.0,3.33209204673767,1.0,0.0,0.256140977144241,4.12132024765015,0.0,0.0,2.33209204673767,0.0645497217774391,2.41421365737915,0.0,0.0,14.0,1.33209192752838,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.10556672513485,0.0,0.0,0.353553384542465,-0.028407771140337,5.0,0.0,0.0,-0.0412524342536926,4.0,0.0,0.0,116.942230224609,0.0,0.0,0.0,4.0,0.0137354787439108,0.5,1.0,0.0,0.0,0.0,99.5531692504883,0.0,0.0,0.0,0.00314136478118598,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,71.633186340332,0.0,0.0,0.0,0.0,40.5281410217285,0.0,0.0,0.0,0.0,0.0,15.4492664337158,2.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,259.010009765625,0.0,0.0,3.0,0.0,0.0,4.2756404876709,0.0,6.77446889877319,0.0,3.96540641784668,2.52333450317383,5.33209180831909,0.0,0.0,1.43071353435516,3.58496260643005,0.0,0.0,4.33209180831909,2.0,0.0,0.761667251586914,4.8284273147583,1.0,0.0,3.33209204673767,0.361803412437439,2.91421365737915,0.0,0.0,18.0,2.33209204673767,0.111803397536278,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.0834003686904907,0.0,0.0,0.5,-0.0336307436227798,6.0,0.25,0.0,-0.00744553282856941,5.0,0.0,0.0,189.199462890625,0.0,0.0,0.0,5.33333349227905,-0.000603174441494048,0.400000005960464,3.0,0.0,0.0,0.0,166.870544433594,0.0,0.0,0.0,-2.04316365852719e-05,0.0,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,35.0,0.0,0.0,130.953964233398,0.0,0.0,0.0,0.0,90.0571594238281,0.0,0.0,0.0,0.0,0.0,50.9433059692383,4.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.148142129182816,0.0,0.0277777779847383,140.020004272461,,0.0,7.0,0.0265365205705166,0.0,4.26471567153931,,9.86203193664551,0.0,3.30192732810974,2.29902458190918,8.74797058105469,0.0,5.65685415267944,1.55155122280121,4.0,0.0,2.0,11.4959411621094,0.0,0.0,0.870005071163177,5.98312759399414,0.0,0.0,8.49594116210938,0.462780326604843,3.78769373893738,,0.0833333358168602,36.0,2.74797034263611,0.294961512088776,3.3650438785553,0.0,,0.0530730411410332,0.666666686534882,2.30453038215637,0.112605415284634,0.16666667163372,0.0,1.4267463684082,-0.0329058170318604,6125.0,1.30473780632019,0.0,-0.00777507480233908,2.51999998092651,0.0,0.15921913087368,313.070739746094,0.0,0.0,0.333333343267441,1.79999995231628,-0.00401893444359303,0.400000005960464,6.0,,0.0,0.0,332.325347900391,0.0,0.0,0.0,-0.0433766953647137,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,,0.0,391.3623046875,0.816496610641479,0.0,0.0,0.0,256.517669677734,0.0,,0.760079681873322,0.0,0.0,62.6226692199707,0.0,,4.0,26.0200004577637,1.13807117938995,0.0,,0.183850407600403,0.0,0.0,58.0,0.0,0.144998252391815,0.0,0.0,,1.0 -InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.43643194437027,0.0,0.0340206921100616,385.019989013672,0.0,0.0,7.0,0.0680413842201233,0.0,5.47716236114502,0.0,9.13445663452148,0.0,0.5,3.14970850944519,8.99655437469482,0.0,2.30940103530884,2.41556549072266,4.0,0.0,0.0,11.660737991333,4.0,0.0,1.32820570468903,5.98312759399414,2.0,0.0,7.88583660125732,0.982658863067627,3.78769373893738,0.0,0.0833333358168602,36.0,3.0,0.467015862464905,3.37694931030273,2.0,1.0,0.219416096806526,0.333333343267441,2.19858479499817,0.237268537282944,0.16666667163372,0.0,1.73736357688904,-0.104425899684429,6125.0,0.971404492855072,0.0,-0.124974563717842,2.51999998092651,0.0,0.333333343267441,346.684783935547,0.0,0.0,0.451184451580048,1.79999995231628,0.101698681712151,0.25,2.0,0.0,0.0,0.0,364.844573974609,0.25,0.0,0.0,0.00906751491129398,0.0,0.0,0.0,0.0,0.577350258827209,0.5,1.41421353816986,0.0,61.0,0.0,0.0,433.217864990234,0.741581618785858,0.0,0.0,2.30940103530884,296.664611816406,0.0,0.0,1.09341299533844,0.0,0.0,106.41577911377,2.0,0.0,0.0,21.2600002288818,1.02022004127502,0.0,0.0,0.359116762876511,1.0,0.0,54.0,0.0,0.542609035968781,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.101631566882133,0.0,0.0,412.010009765625,1.0,0.0,6.0,0.0,0.0,6.3998122215271,0.0,9.77446937561035,0.0,2.38110160827637,3.2546010017395,8.33209228515625,0.0,3.30192732810974,2.52216458320618,4.16992521286011,0.0,0.0,9.66418361663818,3.0,0.0,1.04898548126221,7.27602100372314,3.0,0.0,6.33209180831909,0.564107060432434,4.1258978843689,0.0,0.0,34.0,5.33209180831909,0.245969131588936,3.71859741210938,0.0,0.0,0.203263133764267,1.0,1.56294882297516,0.127675086259842,0.0,0.0,0.934347689151764,-0.0230213887989521,9.0,0.471404522657394,0.0,-0.0375570096075535,4.83950614929199,2.0,0.433012694120407,382.160522460938,0.0,0.0,0.471404522657394,8.0,-0.0143013447523117,0.5,2.0,0.0,0.0,0.0,367.763519287109,0.721124768257141,0.0,0.0,0.00411556288599968,0.0,1.0,0.0,0.0,0.816496610641479,0.25,3.12012577056885,0.0,108.0,0.0,0.0,376.451599121094,0.577350258827209,0.0,0.0,2.68328166007996,265.290100097656,0.0,0.0,0.40824830532074,0.0,0.0,206.350921630859,2.0,0.0,0.0,17.0699996948242,0.235702261328697,0.0,0.0,0.306186228990555,0.0,0.0,76.0,1.0,0.203263133764267,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.10179939866066,0.0,0.0,252.029998779297,1.0,0.0,8.0,0.0,0.0,5.38503074645996,0.0,11.3234071731567,0.0,1.0,2.61670446395874,9.32836818695068,2.0,1.3731781244278,1.6398561000824,4.16992521286011,0.0,0.0,11.1028366088867,3.0,0.0,0.672905206680298,7.27602100372314,1.0,0.0,10.434928894043,0.261541068553925,4.180739402771,0.0,0.0,34.0,5.66418409347534,0.128571107983589,3.36352944374084,0.0,1.0,0.0389592051506042,1.0,2.15109062194824,0.372097313404083,0.0,0.0,0.859432756900787,-0.21013705432415,9.0,0.557677507400513,0.0,0.0149889225140214,4.83950614929199,0.0,0.218443363904953,299.128326416016,0.0,0.200000002980232,0.235702261328697,4.5,0.0649631768465042,0.5,0.0,0.0,0.0,0.0,292.724914550781,0.5,0.0,0.0,-0.103431798517704,0.0,0.0,0.0294627826660872,0.816496610641479,0.569035589694977,1.0,0.894427180290222,0.0,102.0,0.0,0.0,309.056488037109,1.20710682868958,0.0,0.0,2.82842707633972,248.277450561523,0.0,0.0,0.617851138114929,0.235702261328697,0.0,154.773468017578,2.0,0.0,0.0,46.5299987792969,0.638071179389954,0.0,0.0,0.244929805397987,0.0,0.0,74.0,1.0,0.122160486876965,2.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0304290316998959,0.0,0.0,214.009994506836,0.0,0.0,5.0,0.0,0.0,4.30058479309082,0.0,7.77446889877319,0.0,1.65096366405487,2.22452545166016,6.33209180831909,2.0,2.38110160827637,1.32742726802826,3.80735492706299,0.0,0.0,6.66418409347534,0.0,0.0,0.680234611034393,5.69867038726807,0.0,0.0,5.66418409347534,0.266985684633255,3.30806040763855,0.0,0.0,24.0,3.33209204673767,0.0680413842201233,2.30209517478943,1.0,0.0,0.0,0.666666686534882,1.47839784622192,0.0842875465750694,0.0,0.0,0.696923434734344,-0.0277638174593449,7.0,0.20412415266037,0.0,-0.0198554992675781,4.16666650772095,2.0,0.105409257113934,268.202178955078,0.0,0.0,0.0,3.83999991416931,0.00437680585309863,0.400000005960464,2.0,0.0,0.0,0.0,251.338256835938,0.200000002980232,0.0,0.0,0.00108757987618446,0.0,2.0,0.0,0.0,0.288675129413605,0.0,2.80396580696106,0.0,50.0,0.0,0.0,237.211700439453,0.492799282073975,0.0,0.0,0.816496610641479,174.381042480469,0.0,0.0,0.40824830532074,0.0,0.0,92.3272857666016,1.0,0.0,0.0,20.2299995422363,0.20412415266037,0.0,0.0,0.135393664240837,0.0,0.0,45.0,0.0,0.086066298186779,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,639.02001953125,0.0,0.0,7.0,0.0,0.0,8.69213008880615,0.0,22.2555065155029,0.0,5.8963303565979,6.37831497192383,15.6791410446167,0.0,0.0,4.88864755630493,4.32192802429199,0.0,0.0,14.6791410446167,6.0,0.0,3.20679569244385,7.65685415267944,2.0,0.0,10.3395700454712,2.09077024459839,4.91421365737915,0.0,0.0,34.0,9.33957004547119,1.42038512229919,3.12132024765015,0.0,0.0,0.963342785835266,0.800000011920929,1.95710682868958,0.0532336235046387,0.0,0.717830061912537,1.20710682868958,-0.0292586721479893,10.0,0.728553414344788,0.0,0.00104014680255204,9.0,0.0,0.0,673.006164550781,0.0,0.0,0.426776707172394,9.14285755157471,0.00268669822253287,0.444444447755814,2.0,2.0,0.0,0.0,631.079833984375,0.111111111938953,0.0,0.0,-0.0143933882936835,0.239276692271233,0.0,0.0,0.0,0.0,0.0,3.18138217926025,0.0,165.0,0.0,0.0,562.360290527344,0.0,0.0,0.0,0.0,487.37744140625,0.0,0.0,0.0,0.0,0.0,404.331207275391,6.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.607708156108856,1.0,0.015625,40.060001373291,1.0,0.0,23.0,0.0385495722293854,0.0,5.87542104721069,,21.284688949585,0.0,0.0,2.96928858757019,16.2410182952881,1.0,2.62074136734009,2.10143733024597,4.70043992996216,0.0,6.0,25.1499423980713,0.0,0.0,1.36161041259766,10.1712083816528,0.0,0.0,36.6537818908691,0.725348711013794,6.00210618972778,,0.0370370373129845,64.0,28.9590225219727,0.362674355506897,5.36768674850464,0.0,0.0,0.134462177753448,0.5,5.13947534561157,0.664516806602478,0.211374327540398,0.028681518509984,3.43868207931519,-0.0316098853945732,11.0769233703613,1.98532402515411,0.0,-0.17957204580307,4.02216053009033,0.0,0.308396577835083,394.074005126953,0.0,0.0,1.01792728900909,1.77514791488647,-0.250661611557007,0.333333343267441,5.0,,0.0,0.0,460.730743408203,0.0,0.0,0.0,-0.0643697679042816,0.34362655878067,1.0,0.0629915222525597,0.0,1.09833323955536,9.12546539306641,0.0,0.0,220.0,,0.0,637.109375,3.48826050758362,0.0,0.0,0.0,635.234375,0.0,0.0,5.19171476364136,0.601579308509827,0.0,359.067779541016,0.0,0.0,0.0,17.0699996948242,7.23896408081055,0.0,0.0,0.589825451374054,0.0,0.0,117.0,0.0,0.608447432518005,0.0,0.0,0.0,0.0 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,27.1382598876953,0.0,0.0,1.96396100521088,8.85521221160889,0.0,0.0,2.22692251205444,3.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,3.0,0.0,12.0,0.0,0.0,1.73205077648163,1.0,0.0,0.0,1.0,0.0,0.146240457892418,0.0,0.0,0.0,-0.109680347144604,4.0,0.0,0.0,0.0365601144731045,1.33333337306976,0.0,0.841697573661804,177.885971069336,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,9.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,9.18525123596191,5.0,0.111171692609787,2242.02001953125,1.0,0.0,45.0,0.353413641452789,0.0,14.2777471542358,0.0,23.5489387512207,0.0,9.12534141540527,8.65539932250977,24.6641845703125,1.0,16.7050762176514,8.1561861038208,5.45943164825439,0.5,3.0,39.4386520385742,4.0,6.39922857284546,6.53258657455444,16.1209564208984,4.0,0.0,46.9925537109375,5.12650871276855,10.2873649597168,0.0,0.167184934020042,124.0,41.9925537109375,3.66865229606628,10.3335494995117,2.0,0.0,2.60294628143311,1.0,8.98092079162598,0.188124299049377,0.492719799280167,1.75200963020325,7.22001552581787,-0.0969829186797142,16.84375,5.74754571914673,0.0,0.0150871789082885,5.81717443466187,0.0,1.96143758296967,1862.19128417969,0.0,0.5,4.27081966400146,2.60631012916565,-0.0115196984261274,0.5,8.0,0.0,0.0,0.20412415266037,2283.81396484375,1.06624269485474,0.0,0.0,-0.000617480895016342,3.32086515426636,0.0,0.643677830696106,0.0,2.56078720092773,4.77054214477539,7.41192483901978,0.0,943.0,0.0,0.12026546895504,3534.421875,6.67987442016602,0.235702261328697,4.79417181015015,6.50168895721436,3904.99560546875,2.0,0.0,10.3507375717163,1.25924348831177,2.30940103530884,3210.61547851562,5.0,0.0,3.0,37.2999992370605,14.9735403060913,0.249296993017197,0.0,4.37739562988281,0.0,0.0,354.0,0.0,6.95962905883789,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,0.0,214.020004272461,0.0,0.0,4.0,0.0,0.0,5.80332088470459,0.0,22.4255065917969,0.0,5.67623996734619,3.60356736183167,9.90347480773926,0.0,0.0,2.19455361366272,3.80735492706299,0.0,0.0,8.90347480773926,2.0,0.0,1.30178368091583,5.5355339050293,0.0,0.0,7.90347480773926,0.743723392486572,3.41421365737915,2.0,0.0,22.0,6.90347480773926,0.400891870260239,2.06066012382507,0.0,0.0,0.227284327149391,1.0,1.20710682868958,0.0881138369441032,0.0,0.0,0.676776707172394,-0.0356913544237614,7.0,0.353553384542465,0.0,-0.00647038081660867,6.0,0.0,0.0,314.575714111328,0.0,0.0,0.176776692271233,6.0,0.00551068084314466,0.5,3.0,0.0,0.0,0.0,283.869598388672,0.0,0.0,0.0,0.00952977873384953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,233.209945678711,0.0,0.0,0.0,0.0,179.773147583008,0.0,0.0,0.0,0.0,0.0,125.920036315918,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0721687823534012,0.0,0.0,282.010009765625,1.0,0.0,4.0,0.0,0.0,5.02956867218018,0.0,7.77446889877319,0.0,2.38110160827637,2.76478433609009,6.33209180831909,0.0,1.65096366405487,1.80556845664978,3.80735492706299,0.0,0.0,6.66418409347534,2.0,0.0,0.882392168045044,5.69867038726807,2.0,0.0,4.33209180831909,0.425722181797028,3.27005553245544,0.0,0.0,24.0,3.33209204673767,0.248945474624634,2.53607535362244,0.0,0.0,0.0,0.666666686534882,1.13502776622772,0.121041655540466,0.0,0.0,0.61237245798111,-0.0234891343861818,7.0,0.40824830532074,0.0,-0.035192534327507,4.16666650772095,1.0,0.144337564706802,240.251922607422,0.0,0.0,0.0,6.0,-0.00172984669916332,0.400000005960464,3.0,0.0,0.0,0.0,221.124282836914,0.200000002980232,0.0,0.0,-0.000106045532447752,0.0,0.0,0.0,0.0,0.40824830532074,0.0,2.62074136734009,0.0,52.0,0.0,0.0,204.05598449707,0.288675129413605,0.0,0.0,1.0,136.50715637207,0.0,0.0,0.20412415266037,0.0,0.0,89.5338745117188,3.0,0.0,0.0,17.0699996948242,0.20412415266037,0.0,0.0,0.102062076330185,0.0,0.0,47.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,,1.0,0.0277777779847383,439.010009765625,,0.0,11.0,0.0402003787457943,0.0,6.75661468505859,,10.3599882125854,0.0,3.30192732810974,3.43940114974976,10.498556137085,0.0,5.65685415267944,2.72997641563416,4.32192802429199,0.0,2.0,13.3323707580566,1.0,0.0,1.55036914348602,7.56047773361206,3.0,0.0,11.3323707580566,0.842905879020691,4.69837713241577,,0.0833333358168602,46.0,6.16618537902832,0.52953165769577,4.26396894454956,0.0,,0.315538257360458,1.0,3.00332260131836,0.0936712920665741,0.131445854902267,0.0496903993189335,1.95252978801727,-0.0624483674764633,8.10000038146973,1.44913530349731,,0.0101055996492505,3.40828394889832,0.0,0.464809060096741,538.196472167969,0.0,0.0,0.919957399368286,2.28571438789368,0.00502005685120821,0.5,5.0,,,0.0,578.507629394531,0.721124768257141,0.0,0.0,0.000470997154479846,0.19245009124279,0.0,0.0745356008410454,0.0,0.788675129413605,0.333333343267441,3.88832259178162,0.0,120.0,,0.0,718.280822753906,1.44868838787079,0.0,0.0,2.21041893959045,578.649108886719,0.0,,1.40419375896454,0.16666667163372,0.0,291.777465820312,0.0,,4.0,3.24000000953674,1.49826681613922,0.0,,0.685786485671997,,0.0,88.0,0.0,0.540862739086151,0.0,,,0.0 -InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,2.70375323295593,0.0,0.0139754246920347,11.0600004196167,0.0,0.0,17.0,0.0792332142591476,0.0,8.61668109893799,0.0,49.923755645752,0.0,0.0,4.28194713592529,21.0910568237305,0.0,0.0,3.48528957366943,4.45943164825439,0.0,5.0,36.8308143615723,2.0,0.0,2.99183368682861,8.59385776519775,0.0,0.0,68.5156402587891,1.46068716049194,5.03658103942871,5.0,0.0453609228134155,54.0,50.1002349853516,0.712728679180145,4.76762008666992,0.0,0.0,0.30645540356636,0.666666686534882,4.19739627838135,0.316706389188766,0.226804599165916,0.0718736127018929,2.53098058700562,-0.0825137495994568,9.09090900421143,1.52339267730713,0.0,-0.0896635428071022,3.1640625,0.0,0.678756296634674,882.893249511719,0.0,0.0,0.753461480140686,1.60000002384186,-0.0321434438228607,0.400000005960464,3.0,0.0,0.0,0.0,1003.76953125,0.0,0.0,0.0,0.00191767292562872,0.181443691253662,0.0,0.304461508989334,0.0,1.04875481128693,6.08364343643188,0.0,0.0,140.0,0.0,0.0,1356.38854980469,2.88704609870911,0.0,0.0,0.0,1232.39294433594,0.0,0.0,3.69016051292419,0.494387745857239,0.0,552.756958007812,0.0,0.0,0.0,12.8900003433228,5.03910875320435,0.0,1.0,1.91557288169861,0.0,0.0,89.0,0.0,2.25116658210754,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.6768753528595,4.0,0.0240562614053488,868.010009765625,,0.0,19.0,0.0416666679084301,0.0,8.96410179138184,,13.3599882125854,0.0,2.38110160827637,4.91944360733032,13.1661853790283,0.0,6.5518536567688,4.15954303741455,4.70043992996216,0.0,3.0,18.3323707580566,4.0,0.0,2.4175922870636,10.0080718994141,4.0,0.0,19.6647415161133,1.60858237743378,6.03658103942871,,0.0680413842201233,62.0,16.8309268951416,0.859116733074188,5.60576343536377,2.0,,0.473373651504517,1.0,4.13821697235107,0.0268562994897366,0.146608799695969,0.191298648715019,3.31346035003662,-0.00886915065348148,11.0769233703613,1.93341875076294,0.0,-0.00387806561775506,4.48148155212402,0.0,0.816185712814331,847.81689453125,0.0,0.0,1.08348917961121,2.47933888435364,-0.00065040320623666,0.5,4.0,,0.0,0.0,948.015991210938,1.44224953651428,0.0,0.0,-3.11461444653105e-05,0.54997193813324,0.0,0.214779183268547,0.0,1.13128232955933,5.67623996734619,3.06523776054382,0.0,234.0,,0.0,1260.35021972656,2.51677393913269,0.0,0.0,7.67703914642334,1231.07763671875,0.0,0.0,3.77983808517456,0.429300367832184,0.0,890.813903808594,0.0,0.0,3.0,26.0200004577637,4.35032272338867,0.0,0.0,1.39779186248779,0.0,0.0,119.0,0.0,1.62147402763367,0.0,0.0,,1.0 -InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,2.02338099479675,1.0,0.0240562614053488,115.040000915527,,0.0,15.0,0.0684433579444885,0.0,8.34497451782227,,41.8510131835938,0.0,2.38110160827637,4.47589302062988,18.8069496154785,0.0,5.3686580657959,3.84669518470764,4.45943164825439,0.0,3.0,34.4231796264648,1.0,0.0,2.3135392665863,8.43072128295898,0.0,0.0,34.5173721313477,2.02843022346497,5.1258978843689,,0.0680413842201233,52.0,62.2741928100586,0.621711075305939,4.70683860778809,1.0,,0.324733823537827,0.666666686534882,3.40286374092102,0.176104232668877,0.175366476178169,0.0944911167025566,3.02167391777039,-0.0532740764319897,9.09090900421143,1.35738360881805,0.0,0.0304138585925102,3.59999990463257,0.0,0.770649373531342,845.779113769531,0.0,0.0,0.740749597549438,1.9753086566925,-0.159005910158157,0.400000005960464,5.0,,0.0,0.0,945.657958984375,0.0,0.0,0.0,0.0948433205485344,0.235702261328697,0.0,0.187279552221298,0.0,0.915848970413208,4.24264049530029,0.0,0.0,144.0,,0.0,1222.47326660156,1.86414384841919,0.0,0.0,0.0,1119.44384765625,0.0,,3.48024153709412,0.268245965242386,0.0,671.68310546875,0.0,,3.0,0.0,3.38205671310425,0.0,0.0,1.32344186306,0.0,0.0,83.0,0.0,2.47606730461121,0.0,0.0,,0.0 -InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.672627210617065,0.0,0.0294627826660872,289.040008544922,0.0,0.0,9.0,0.0776018276810646,0.5,5.99570083618164,0.0,17.7927169799805,0.0,0.0,3.37585067749023,11.7826633453369,0.0,2.0800838470459,2.79478597640991,4.16992521286011,0.0,0.0,17.9725303649902,2.0,0.0,1.53946602344513,6.85337114334106,1.0,0.0,13.5682153701782,1.24931144714355,4.18154048919678,1.0,0.0680413842201233,42.0,13.3348379135132,0.450355350971222,4.02262210845947,2.0,0.0,0.265319645404816,0.333333343267441,2.41421365737915,0.173901379108429,0.20412415266037,0.0,2.34933519363403,-0.139572754502296,7.11111116409302,0.985598564147949,0.0,0.125052362680435,2.72222232818604,0.0,0.498079180717468,497.804565429688,0.0,0.0,0.696923434734344,2.0,-0.0976873189210892,0.25,2.0,0.0,0.0,0.0,540.083740234375,0.0,0.0,1.0,0.025257021188736,0.0,0.0,0.0,0.0,0.866025388240814,1.5,0.5,0.0,84.0,0.0,0.0,668.719604492188,1.0,0.0,0.0,1.44224953651428,490.197021484375,0.0,0.0,1.99578189849854,0.0,0.0,241.670928955078,1.0,0.0,0.0,47.9099998474121,1.74740028381348,0.0,0.0,0.54144012928009,2.0,0.0,63.0,0.0,0.88539719581604,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.667647838592529,2.0,0.0161374304443598,251.029998779297,0.0,0.0,15.0,0.047560453414917,0.0,6.41899108886719,0.0,12.4944448471069,0.0,0.333333343267441,3.22177743911743,11.8306474685669,0.0,4.52174520492554,2.39094519615173,4.45943164825439,0.0,4.0,16.5502986907959,3.0,0.0,1.4373961687088,8.43072128295898,2.0,0.0,16.6610164642334,0.955250024795532,5.14706563949585,0.0,0.0555555559694767,52.0,13.4082860946655,0.37660425901413,4.60324668884277,0.0,0.0,0.196714133024216,1.0,3.48151588439941,0.249546319246292,0.205950379371643,0.0188940335065126,3.08074188232422,-0.0809170082211494,9.09090900421143,1.3610360622406,0.0,-0.00469178892672062,3.59999990463257,0.0,0.385937005281448,526.244018554688,0.0,0.0,0.993793487548828,1.9753086566925,-0.118819609284401,0.5,2.0,0.0,1.0,0.0,585.763977050781,0.25,0.0,0.25,0.101904734969139,0.157134845852852,0.0,0.0485843904316425,0.0,0.896162390708923,3.53277564048767,1.43721640110016,0.0,146.0,0.0,0.0,770.705505371094,1.81169605255127,0.0,0.0,3.56158328056335,685.895874023438,0.0,0.0,3.20645904541016,0.19245009124279,0.0,387.025573730469,0.0,0.0,1.0,56.9099998474121,3.24168944358826,0.0,1.0,0.603042721748352,0.0,0.0,91.0,0.0,0.768009126186371,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.97514134645462,1.0,0.0240562614053488,153.020004272461,,0.0,10.0,0.0786107331514359,0.0,6.49983787536621,,24.4255065917969,0.0,1.65096366405487,3.37192726135254,12.9034748077393,0.0,5.85380077362061,2.73196339607239,4.16992521286011,0.0,3.0,19.8069496154785,1.0,0.0,1.81413245201111,6.85337114334106,1.0,0.0,25.519702911377,0.953808188438416,4.19837713241577,,0.0680413842201233,42.0,9.85521221160889,0.607593774795532,3.87279200553894,0.0,,0.20446702837944,0.666666686534882,2.86036610603333,0.0880994349718094,0.20412415266037,0.0309294778853655,1.81676292419434,-0.0181169770658016,7.11111116409302,1.33160018920898,0.0,-0.0434113033115864,2.72222232818604,0.0,0.493993490934372,558.776123046875,0.0,0.0,0.504473328590393,1.70414197444916,0.0181275177747011,0.400000005960464,5.0,,0.0,0.0,607.754333496094,0.0,0.0,0.0,-0.00063841202063486,0.0680413842201233,0.0,0.107142858207226,0.0,0.760079681873322,1.65096366405487,1.31037068367004,0.0,84.0,,0.0,758.986755371094,1.47827804088593,0.0,0.0,1.31037068367004,574.710144042969,0.0,0.0,1.55802857875824,0.16666667163372,0.0,200.168319702148,0.0,0.0,3.0,0.0,2.07593297958374,0.0,0.0,0.916017174720764,0.0,0.0,67.0,0.0,0.812237024307251,0.0,0.0,,0.0 -InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.79625225067139,0.0,0.020833333954215,79.0400009155273,,0.0,13.0,0.132064506411552,0.0,9.49379730224609,,140.548736572266,0.0,0.5,4.82424879074097,27.2901191711426,0.0,5.11154460906982,4.34239101409912,4.32192802429199,0.0,4.0,48.5802383422852,0.0,0.0,2.64847993850708,7.72361469268799,0.0,0.0,63.3041877746582,2.79326272010803,4.60906076431274,,0.0555555559694767,48.0,154.064392089844,0.736177682876587,4.39026069641113,0.0,,0.70320862531662,0.666666686534882,3.34344482421875,0.17809209227562,0.222222223877907,0.0365962535142899,2.35571956634521,-0.0216550268232822,8.10000038146973,1.30466866493225,,-0.0686763674020767,2.93877553939819,0.0,0.950175225734711,895.823791503906,0.0,0.0,0.69780433177948,1.75,-0.0229221675544977,0.400000005960464,6.0,,,0.0,992.0908203125,0.0,0.0,0.0,-0.00501364748924971,0.111111111938953,0.0,0.12677313387394,0.0,0.952529728412628,3.53277564048767,0.0,0.0,110.0,,0.0,1282.87463378906,2.00613451004028,0.0,0.0,0.0,1084.181640625,0.0,,2.69851565361023,0.272165536880493,0.0,494.115631103516,0.0,,2.0,20.2299995422363,3.27736973762512,0.0,,1.43194711208344,0.0,0.0,76.0,0.0,2.99095296859741,0.0,,,0.0 -InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,4.90168046951294,0.0,28.1382598876953,0.0,0.0,2.20084023475647,9.85521221160889,0.0,0.0,3.62941145896912,3.32192802429199,0.0,0.0,34.9934730529785,2.0,0.0,0.0,4.5,1.0,0.0,0.0,0.0,2.0,3.0,0.0,20.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.121291056275368,0.0,0.0,0.0,-0.0756512582302094,5.0,0.0,0.0,0.0150057300925255,1.0,0.0,2.65750288963318,270.68994140625,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,0.0,0.728931486606598,258.240936279297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,16.0,0.0,0.0,263.726318359375,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.310429453849792,0.0,0.0215165745466948,140.020004272461,0.0,0.0,7.0,0.0459140762686729,0.0,5.31315803527832,0.0,16.0727424621582,0.0,2.38110160827637,2.75817728042603,10.2841081619263,0.0,3.30192732810974,1.98894071578979,4.0,0.0,2.0,14.8925657272339,2.0,0.0,1.06484615802765,5.98312759399414,1.0,0.0,11.0696601867676,0.715831577777863,3.78769373893738,1.0,0.0833333358168602,36.0,6.90347480773926,0.311291962862015,3.37694931030273,0.0,0.0,0.146382629871368,0.333333343267441,2.19858479499817,0.101571850478649,0.16666667163372,0.0,1.73736357688904,-0.066977858543396,6125.0,0.971404492855072,0.0,0.0229573436081409,2.51999998092651,0.0,0.275484442710876,396.976837158203,0.0,0.0,0.451184451580048,1.79999995231628,-0.00236334535293281,0.25,4.0,0.0,0.0,0.0,419.953857421875,0.0,0.0,0.0,-0.00440206192433834,0.0,0.0,0.0,0.0,0.577350258827209,0.5,1.04004192352295,0.0,61.0,0.0,0.0,495.969024658203,0.741581618785858,0.0,0.0,1.15470051765442,337.746856689453,0.0,0.0,1.09341299533844,0.0,0.0,117.431221008301,0.0,0.0,3.0,12.8900003433228,1.02022004127502,0.0,1.0,0.296793252229691,0.0,0.0,54.0,0.0,0.397264182567596,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,5.03999996185303,0.0,0.0,4.0,0.0,0.0,5.53557348251343,0.0,36.8510131835938,0.0,0.0,2.51778674125671,12.8069496154785,2.0,0.0,2.41960763931274,3.58496260643005,0.0,0.0,29.2324562072754,0.0,0.0,1.28571426868439,5.154700756073,0.0,0.0,34.8510131835938,0.0,2.64273452758789,4.0,0.0,22.0,0.0,0.0,2.48803377151489,0.0,0.0,0.0,0.5,1.33333337306976,0.134521722793579,0.0,0.0,0.0,-0.0448405742645264,6.0,0.0,0.0,-0.0672608613967896,2.22222232818604,0.0,0.642857134342194,374.542022705078,0.0,0.0,0.0,3.0,0.0448405742645264,0.333333343267441,0.0,0.0,0.0,0.0,360.666381835938,0.0,0.0,0.0,0.0,0.0,0.0,0.413265317678452,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,356.131713867188,1.33333337306976,0.0,0.0,0.0,182.736328125,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,24.0,0.0,0.0,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,358.010009765625,0.0,0.0,6.0,0.0,0.0,5.36142730712891,0.0,7.77446889877319,0.0,0.5,2.84492707252502,6.33209180831909,0.0,0.0,2.20404815673828,3.80735492706299,0.0,0.0,8.99627590179443,3.0,2.0,1.52333450317383,5.91421365737915,3.0,0.0,6.66418409347534,0.25,3.12132024765015,0.0,0.0,28.0,1.0,0.0,2.87132024765015,0.0,0.0,0.0,1.0,1.91421353816986,0.070335641503334,0.0,0.0,0.25,-0.0165177080780268,7.0,0.0,0.0,-0.0177779365330935,2.34375,0.0,0.678031146526337,283.377380371094,0.0,0.0,0.0,2.66666674613953,-0.000879490573424846,0.5,2.0,0.0,0.0,0.111803397536278,278.292022705078,0.908560276031494,0.0,0.0,7.3156729740731e-06,0.0,0.0,0.0,0.0,1.20710682868958,0.0,3.30192732810974,0.0,44.0,0.0,0.0,322.287811279297,1.70710682868958,0.25,0.0,0.0,195.93049621582,1.0,0.0,1.0,0.0,1.88988161087036,29.1795787811279,2.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,1.03983461856842,0.0,0.0,34.0,0.0,0.585410177707672,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.513200223445892,2.0,0.0555555559694767,271.0,0.0,0.0,12.0,0.0641500279307365,0.0,5.61880207061768,0.0,10.0,0.0,11.6786317825317,3.40470051765442,11.0,0.0,8.59655952453613,2.34715056419373,4.32192802429199,0.0,0.0,14.0,0.0,0.0,1.65868926048279,6.81155490875244,0.0,0.0,12.0,1.13290584087372,4.96632671356201,0.0,0.16666667163372,50.0,6.0,0.756600141525269,4.08907318115234,0.0,0.0,0.303561210632324,0.666666686534882,3.46632647514343,0.0,0.235702261328697,0.153877794742584,2.85758924484253,0.0,6.69421482086182,2.31649661064148,0.0,0.0,2.93877553939819,0.0,0.16666667163372,575.871765136719,0.0,0.0,1.14011943340302,1.38271605968475,0.0,0.400000005960464,8.0,0.0,0.0,0.0,650.17529296875,0.0,0.0,0.0,0.0,0.70412415266037,0.0,0.0277777779847383,0.0,0.333333343267441,1.0,0.0,0.0,109.0,0.0,0.0,835.183166503906,0.942809045314789,0.0,0.0,0.0,681.418579101562,0.0,0.0,1.5,0.0833333358168602,0.0,303.666290283203,0.0,0.0,8.0,0.0,1.88561809062958,0.0,0.0,0.38490018248558,0.0,0.0,90.0,0.0,0.5,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,205.009994506836,0.0,0.0,2.0,0.0,0.0,3.91421365737915,0.0,5.35998821258545,0.0,0.5,2.12132024765015,4.33237028121948,0.0,0.0,0.95710676908493,3.32192802429199,0.0,0.0,3.33237051963806,4.0,0.0,0.5,4.12132024765015,2.0,0.0,2.0,0.25,2.41421365737915,0.0,0.0,14.0,1.0,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0641189962625504,0.0,0.0,0.353553384542465,-0.035101056098938,5.0,0.0,0.0,-0.000969520420767367,4.0,0.0,0.0,153.893508911133,0.0,0.0,0.0,4.0,0.00359972799196839,0.5,0.0,0.0,0.0,0.0,128.948272705078,0.25,0.0,0.0,0.000411349086789414,0.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0,20.0,0.0,0.0,93.8138122558594,0.0,0.0,0.0,0.0,57.7439041137695,0.0,0.0,0.0,0.0,0.0,23.8931541442871,2.0,0.0,0.0,12.0299997329712,0.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.959239423274994,1.0,0.020833333954215,86.0400009155273,,0.0,15.0,0.0669791772961617,0.0,6.81691455841064,,27.559965133667,0.0,1.5,3.48580765724182,15.4017524719238,0.0,6.60385465621948,2.71470260620117,4.45943164825439,0.0,4.0,23.6373195648193,0.0,0.0,1.72222471237183,8.43072128295898,0.0,0.0,29.6674747467041,1.1171270608902,5.14706563949585,,0.0555555559694767,52.0,25.1841659545898,0.512417256832123,4.55936288833618,0.0,,0.259016811847687,0.5,3.78272390365601,0.278682798147202,0.205950379371643,0.0487439334392548,2.47126626968384,-0.0307767856866121,9.09090900421143,1.70471298694611,0.0,-0.0865592509508133,3.59999990463257,0.0,0.466561853885651,628.995300292969,0.0,0.0,0.922798097133636,1.9753086566925,0.0183054059743881,0.333333343267441,5.0,,1.0,0.0,705.429748535156,0.0,0.0,0.0,-0.103028550744057,0.300789654254913,0.0,0.0731925070285797,0.0,0.867978751659393,3.53277564048767,0.0,0.0,148.0,,0.0,919.865051269531,2.11262774467468,0.0,0.0,0.0,806.413208007812,0.0,,2.67232036590576,0.272165536880493,0.0,406.621185302734,0.0,,2.0,44.0200004577637,3.43565249443054,0.0,,0.785635828971863,0.0,0.0,99.0,0.0,1.00164878368378,0.0,0.0,,0.0 -InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,,1.0,0.0320750139653683,140.009994506836,,0.0,7.0,0.0185185186564922,0.0,4.37234973907471,,8.77446937561035,0.0,7.73231601715088,2.43506097793579,8.33209228515625,1.0,3.96540641784668,1.5285347700119,4.0,0.0,1.0,9.33209228515625,0.0,0.0,0.935655236244202,5.81999111175537,0.0,0.0,7.66418409347534,0.531606316566467,3.9318516254425,,0.102062076330185,34.0,3.66418385505676,0.301961034536362,2.91228413581848,0.0,,0.0632261782884598,0.666666686534882,2.30209517478943,0.130902960896492,0.0721687823534012,0.0151203069835901,1.59538793563843,-0.0452884621918201,6125.0,1.10517168045044,,-0.0154840322211385,3.11111116409302,0.0,0.0962250456213951,330.808288574219,0.0,0.0,0.348461717367172,1.79999995231628,-0.00440489780157804,0.400000005960464,5.0,,,0.0,348.501861572266,0.0,0.0,0.0,-0.000266275019384921,0.144337564706802,1.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,,0.0,390.894561767578,0.492799282073975,0.0,0.0,0.0,269.435028076172,0.0,,0.594861328601837,0.0,0.0,87.0330123901367,0.0,,5.0,17.0699996948242,0.492799282073975,0.0,,0.150394827127457,,0.0,60.0,0.0,,0.0,,, -InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.749298393726349,0.0,0.0240562614053488,124.029998779297,,0.0,10.0,0.0684433579444885,0.0,6.07718801498413,,24.7854957580566,0.0,1.65096366405487,3.1606023311615,13.0696601867676,0.0,5.85380077362061,2.48794651031494,4.16992521286011,0.0,3.0,20.1393203735352,0.0,0.0,1.68268656730652,6.85337114334106,0.0,0.0,25.8520736694336,0.818912923336029,4.19837713241577,,0.0680413842201233,42.0,10.5119323730469,0.497850179672241,3.87279200553894,0.0,,0.164163962006569,0.666666686534882,2.86036610603333,0.116955436766148,0.20412415266037,0.0309294778853655,1.81676292419434,-0.0211897194385529,7.11111116409302,1.33160018920898,0.0,-0.0346855260431767,2.72222232818604,0.0,0.423551887273788,547.055541992188,0.0,0.0,0.504473328590393,1.70414197444916,-0.00918141379952431,0.400000005960464,6.0,,0.0,0.0,596.059692382812,0.0,0.0,0.0,-0.014809780754149,0.0680413842201233,0.0,0.107142858207226,0.0,0.760079681873322,1.65096366405487,0.0,0.0,84.0,,0.0,743.233764648438,1.47827804088593,0.0,0.0,0.0,561.13818359375,0.0,,1.55802857875824,0.16666667163372,0.0,192.442184448242,0.0,,3.0,26.0200004577637,2.07593297958374,0.0,,0.840126872062683,0.0,0.0,67.0,0.0,0.679434299468994,0.0,0.0,,1.0 -InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,0.0,0.0,61.0099983215332,0.0,0.0,2.0,0.0,0.0,2.93877744674683,0.0,5.35998821258545,0.0,2.38110160827637,1.39365673065186,4.16618537902832,1.0,0.0,0.650913178920746,3.32192802429199,0.0,0.0,3.16618514060974,0.0,0.0,0.2356246560812,4.12132024765015,0.0,0.0,2.16618514060974,0.0645497217774391,2.41421365737915,0.0,0.0,14.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.10608883947134,0.0,0.0,0.353553384542465,-0.0167555343359709,5.0,0.0,0.0,-0.0390853472054005,4.0,1.0,0.0,128.36474609375,0.0,0.0,0.0,4.0,0.00180173292756081,0.5,1.0,0.0,1.0,0.0,108.484382629395,0.0,0.0,0.0,0.000994729925878346,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,77.774055480957,0.0,0.0,0.0,0.0,43.5082511901855,0.0,0.0,0.0,0.0,0.0,16.8470191955566,1.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,195.009994506836,1.0,0.0,4.0,0.0,0.0,4.27005577087402,0.0,6.77446889877319,0.0,0.5,2.26174092292786,5.33209180831909,1.0,2.0,1.52161490917206,3.58496260643005,0.0,0.0,5.33209180831909,2.0,0.0,0.876258373260498,4.99156379699707,2.0,0.0,4.66418409347534,0.0962250456213951,2.80806040763855,0.0,0.0,20.0,1.33209192752838,0.0,1.92166829109192,1.0,0.0,0.0,1.0,1.39384686946869,0.130912289023399,0.0,0.0,0.288675129413605,-0.0452584512531757,6.0,0.0,0.0,-0.0154173374176025,3.20000004768372,0.0,0.235702261328697,192.821578979492,0.0,0.0,0.0,3.0,-0.00464056432247162,0.5,1.0,0.0,0.0,0.0,177.770446777344,0.333333343267441,0.0,0.0,-0.000139789131935686,0.0,1.0,0.0,0.0,0.288675129413605,0.0,2.14913988113403,0.0,31.0,0.0,0.0,163.689727783203,0.577350258827209,0.0,0.0,1.41421353816986,100.033668518066,0.0,0.0,0.288675129413605,0.0,0.0,18.7549419403076,1.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.331927299499512,0.0,0.0,29.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0976081639528275,0.0,0.0,374.040008544922,2.0,0.25,10.0,0.0,0.0,6.75431346893311,0.0,14.0978765487671,0.0,0.793700516223907,3.51516723632812,11.9925518035889,2.0,3.0,1.78681898117065,4.45943164825439,0.0,0.0,14.5414896011353,4.0,0.0,0.899325549602509,8.69023418426514,2.0,0.0,11.9925518035889,0.541888475418091,5.20190715789795,0.0,0.0,42.0,13.7620601654053,0.185395404696465,4.02339601516724,0.0,2.0,0.0980647280812263,1.0,2.36768674850464,0.566212594509125,0.0,0.0294627826660872,1.90818750858307,-0.290453940629959,11.0,0.638071179389954,0.0,0.0839902088046074,6.69421482086182,0.0,0.117851130664349,339.465759277344,0.0,0.25,0.461294502019882,6.40000009536743,-0.320293962955475,0.5,1.0,0.0,0.0,0.0,334.060577392578,125.0,0.0,0.0,0.400587230920792,0.117851130664349,0.0,0.0,1.41421353816986,0.577350258827209,0.5,1.97590124607086,0.0,184.0,0.0,0.0,353.468536376953,0.741581618785858,0.0,0.0,1.03279554843903,310.671905517578,0.0,0.0,1.21298611164093,0.0,0.0,275.556518554688,3.0,0.0,0.0,52.5999984741211,0.922589004039764,0.0,0.0,0.142258897423744,0.0,0.0,118.0,0.0,0.173112526535988,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,0.0,0.0,282.010009765625,0.0,0.0,4.0,0.0,0.0,4.7232346534729,0.0,7.77446889877319,0.0,5.67623996734619,2.67316436767578,6.33209180831909,0.0,0.0,1.39193475246429,3.80735492706299,0.0,0.0,5.33209180831909,2.0,0.0,0.698135018348694,5.5355339050293,1.0,0.0,4.33209180831909,0.359053403139114,3.41421365737915,0.0,0.0,22.0,3.33209204673767,0.170555755496025,2.06066012382507,0.0,0.0,0.0527046285569668,1.0,1.20710682868958,0.0898816660046577,0.0,0.0,0.676776707172394,-0.0312512777745724,7.0,0.353553384542465,0.0,-0.0216246005147696,6.0,2.0,0.0,251.791549682617,0.0,0.0,0.176776692271233,6.0,0.00188035704195499,0.5,2.0,0.0,0.0,0.0,227.925369262695,0.0,0.0,0.0,0.0119093786925077,0.0,2.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,188.574081420898,0.0,0.0,0.0,0.0,142.990936279297,0.0,0.0,0.0,0.0,0.0,96.9955673217773,3.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.220953464508057,1.0,0.0320750139653683,217.009994506836,,0.0,9.0,0.0160375069826841,0.0,5.29499959945679,,9.77446937561035,0.0,6.08364343643188,2.86480784416199,9.33209228515625,0.0,4.74510288238525,1.92221164703369,4.16992521286011,0.0,1.0,11.6641836166382,1.0,0.0,1.18031537532806,6.69023466110229,1.0,0.0,9.66418361663818,0.67286092042923,4.30453062057495,,0.102062076330185,40.0,5.66418409347534,0.383514404296875,3.6421070098877,0.0,,0.110311031341553,0.666666686534882,2.59263896942139,0.120088458061218,0.0589255653321743,0.0451695844531059,1.80083346366882,-0.0241301916539669,7.11111116409302,1.25044357776642,,-0.032451655715704,3.23966932296753,1.0,0.185395404696465,408.408355712891,0.0,0.0,0.451184451580048,2.0,-0.00325007876381278,0.400000005960464,5.0,,,0.0,435.373321533203,0.0,0.0,0.0,-0.000205962220206857,0.235702261328697,0.0,0.0340206921100616,0.0,0.5,1.0,1.34123075008392,0.0,88.0,,0.0,515.23486328125,1.04044008255005,0.0,0.0,1.41421353816986,393.022552490234,0.0,,1.05473780632019,0.16666667163372,0.0,181.392028808594,0.0,,5.0,17.0699996948242,1.04044008255005,0.0,,0.331430196762085,0.0,0.0,69.0,0.0,0.286883473396301,1.0,,,0.0 -InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.540015280246735,0.0,0.015625,64.0599975585938,0.0,0.0,21.0,0.0385495722293854,0.0,5.46717262268066,,19.8702087402344,0.0,0.0,2.73358631134033,15.0751104354858,0.0,0.0,1.98358631134033,4.58496236801147,0.0,6.0,24.1502208709717,0.0,0.0,1.24375927448273,9.46410179138184,0.0,0.0,34.8477058410645,0.621879637241364,5.46410179138184,,0.0370370373129845,60.0,22.7725963592529,0.310939818620682,5.154700756073,0.0,0.0,0.108594909310341,0.25,4.97606754302979,0.566449224948883,0.222222223877907,0.0157478805631399,2.87293410301208,-0.00503523182123899,10.0833330154419,1.65868926048279,0.0,-0.277685284614563,3.3950617313385,0.0,0.308396577835083,362.83056640625,0.0,0.0,0.829344630241394,1.5625,-0.138074457645416,0.200000002980232,6.0,,0.0,0.0,420.418487548828,0.0,0.0,0.0,-1.44354216899956e-05,0.222222223877907,0.0,0.0629915222525597,0.0,1.15470051765442,9.12546539306641,0.0,0.0,174.0,5.0,0.0,583.166259765625,3.64273452758789,0.0,0.0,0.0,559.621826171875,0.0,0.0,4.97606754302979,0.666666686534882,0.0,268.025238037109,0.0,0.0,0.0,26.0200004577637,7.01965713500977,0.0,0.0,0.560362696647644,0.0,0.0,102.0,0.0,0.534441113471985,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0573775321245193,0.0,0.0320750139653683,127.01000213623,,0.0,5.0,0.0143443830311298,0.0,3.83396482467651,,7.77446889877319,0.0,6.08364343643188,2.13429045677185,7.33209180831909,0.0,3.04182171821594,1.33554911613464,3.80735492706299,0.0,1.0,8.66418361663818,0.0,0.0,0.756193578243256,5.11288404464722,0.0,0.0,5.66418409347534,0.427994102239609,3.3938467502594,,0.102062076330185,30.0,1.33209192752838,0.242140486836433,2.74318218231201,0.0,,0.0286887660622597,0.333333343267441,1.89384686946869,0.0754449218511581,0.102062076330185,0.0,1.30671286582947,-0.023737970739603,5.14285707473755,0.901047587394714,,-0.0129378978163004,2.34375,0.0,0.0745356008410454,270.770050048828,0.0,0.0,0.20412415266037,1.5,-0.00100534723605961,0.25,6.0,,,0.0,280.435668945312,0.0,0.0,0.0,-4.12444060202688e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,42.0,,0.0,309.035888671875,0.40824830532074,0.0,0.0,0.0,183.180419921875,0.0,,0.433012694120407,0.0,0.0,28.9534301757812,0.0,,5.0,20.2299995422363,0.40824830532074,0.0,,0.086066298186779,,0.0,45.0,0.0,0.0745356008410454,0.0,,,0.0 -InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,,1.0,0.0277777779847383,331.019989013672,,0.0,12.0,0.027377737686038,0.0,6.41035461425781,,12.5489377975464,0.0,5.92675113677979,3.54565072059631,11.9962759017944,1.0,7.00378656387329,2.11989951133728,4.45943164825439,0.0,2.0,14.3283681869507,2.0,0.0,1.32718670368195,8.10444831848145,1.0,0.0,13.3283681869507,0.809286773204803,5.36370325088501,,0.0833333358168602,48.0,8.99627590179443,0.484410911798477,4.08367490768433,0.0,,0.197141528129578,1.0,3.24060010910034,0.294651538133621,0.117851130664349,0.0960278660058975,2.33665585517883,-0.12394306063652,9.09090900421143,1.69104409217834,,-0.0249644182622433,4.79289960861206,0.0,0.164266422390938,487.621490478516,0.0,0.0,0.971404492855072,2.84444451332092,0.0196694675832987,0.5,5.0,,,0.0,523.408508300781,0.0,0.0,0.0,-0.0119882859289646,0.554737865924835,1.0,0.0,0.16666667163372,0.40824830532074,0.333333343267441,1.59817707538605,0.0,170.0,,0.0,625.609985351562,0.925812005996704,0.0,0.0,0.471404522657394,530.844543457031,0.0,,1.17459428310394,0.0,0.0,312.119781494141,1.0,,4.0,26.2999992370605,1.19574868679047,0.0,,0.277074754238129,,0.0,125.0,0.0,0.298623740673065,0.0,,,0.0 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.873608350753784,1.0,0.0240562614053488,146.039993286133,,0.0,14.0,0.0665826052427292,0.0,6.94705104827881,,27.559965133667,0.0,1.65096366405487,3.59553408622742,15.4017524719238,1.0,6.83080291748047,2.81641101837158,4.45943164825439,0.0,3.0,23.8586921691895,0.0,0.0,1.73405861854553,8.43072128295898,0.0,0.0,24.755241394043,1.17951917648315,5.10906076431274,,0.0680413842201233,52.0,27.9870414733887,0.547326564788818,4.80337953567505,0.0,,0.312764346599579,1.0,3.35415959358215,0.180708363652229,0.175366476178169,0.0364250354468822,2.6792049407959,-0.0550653375685215,9.09090900421143,1.46274888515472,0.0,0.0128718540072441,3.59999990463257,0.0,0.48071613907814,667.420104980469,0.0,0.0,1.04373681545258,2.21453285217285,-0.0866542011499405,0.5,5.0,,0.0,0.0,742.136169433594,0.0,0.0,0.0,0.0582665838301182,0.196418553590775,0.0,0.0633829906582832,0.0,0.993793487548828,3.14734530448914,0.0,0.0,150.0,,0.0,956.652099609375,1.83847367763519,0.0,0.0,0.0,825.273681640625,0.0,,2.72335362434387,0.232307806611061,0.0,465.261535644531,0.0,,3.0,44.0800018310547,2.77096581459045,0.0,0.0,0.755504608154297,0.0,0.0,95.0,0.0,0.959639012813568,1.0,0.0,,0.0 -InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.09084379673004,1.0,0.161775842308998,817.070007324219,2.0,0.0,14.0,0.112692557275295,0.0,9.9805326461792,0.0,26.9456043243408,0.25,7.57547664642334,5.96253728866577,28.0565242767334,0.0,6.88320255279541,4.37618064880371,5.08746290206909,0.0,1.0,28.4777412414551,3.0,0.0,2.58962941169739,12.8889055252075,1.0,0.117851130664349,14.664740562439,1.90448749065399,7.87700986862183,0.0,0.287954598665237,80.0,11.6923589706421,0.99455863237381,7.97013235092163,1.0,0.0,0.460217505693436,999.0009765625,4.18315410614014,0.426204115152359,0.223191991448402,0.259502291679382,3.43675971031189,-0.297101676464081,15.0588235855103,2.25152254104614,0.0,0.0765573084354401,6.80529308319092,0.0,0.640945911407471,862.743591308594,0.0,3.0,1.156653881073,6.47933864593506,-0.0230585914105177,0.999000012874603,5.0,0.0,0.0,0.0289036650210619,942.258361816406,0.0,0.0,0.0,0.0730732455849648,0.782657027244568,0.0,0.0949787497520447,0.0,2.53845167160034,1.0,1.91751575469971,0.0,60000002048.0,0.0,0.0,1236.60266113281,1.44017744064331,0.5,0.0,0.816496610641479,838.106506347656,0.0,0.0,2.34362530708313,0.164266422390938,0.0,605.080078125,3.0,1.0,4.0,99.1100006103516,2.53313016891479,0.0,1.0,0.884945034980774,0.0,0.0912870913743973,-359738400.0,0.0,1.27092337608337,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.199774220585823,0.0,0.0277777779847383,135.039993286133,,0.0,11.0,0.0248451996594667,0.0,5.02032470703125,,12.6833953857422,0.0,3.30192732810974,2.63372921943665,11.6052093505859,0.0,5.65685415267944,1.77350759506226,4.32192802429199,0.0,2.0,15.4352073669434,0.0,0.0,1.06052780151367,7.56047773361206,0.0,0.0,13.3249225616455,0.574348509311676,4.69837713241577,,0.0833333358168602,46.0,7.8266453742981,0.346924364566803,4.26396894454956,0.0,,0.112043373286724,1.0,3.00332260131836,0.141451075673103,0.131445854902267,0.0202860198915005,1.95252978801727,-0.0131359752267599,8.10000038146973,1.44913530349731,,-0.0162784922868013,3.40828394889832,0.0,0.186338990926743,365.423767089844,0.0,0.721124768257141,0.919957399368286,2.28571438789368,-0.00189536728430539,0.5,6.0,,,0.0,399.888641357422,0.0,0.0,0.0,-0.0511598810553551,0.19245009124279,0.0,0.0124225998297334,0.0,0.788675129413605,0.333333343267441,0.0,0.0,120.0,,0.0,491.731048583984,1.44868838787079,0.0,0.0,0.0,380.137878417969,0.0,,1.40419375896454,0.16666667163372,0.0,167.102127075195,0.0,,4.0,66.0500030517578,1.49826681613922,0.0,,0.276023805141449,,0.0,88.0,0.0,0.230874732136726,0.0,,,0.0 -InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.16666667163372,0.0,0.0,1543.0400390625,2.0,0.142857149243355,17.0,0.0,0.0,11.7040605545044,0.0,21.0978755950928,0.0,10.4985466003418,7.01516723632812,18.9925518035889,2.0,5.6851863861084,4.35515403747559,5.16992521286011,0.0,0.0,21.5414905548096,4.0,0.0,2.53368306159973,13.6399822235107,2.0,0.0,19.6567363739014,1.3436963558197,8.70190715789795,0.0,0.0,70.0,18.6567363739014,0.776073515415192,6.48636436462402,0.0,2.0,0.479556053876877,875.0,4.24480056762695,0.536570012569427,0.0,0.251981914043427,2.75987219810486,-0.333994030952454,18.0,1.76585531234741,0.0,0.121945731341839,13.4320983886719,0.0,0.117851130664349,734.391906738281,0.0,0.142857149243355,1.21032977104187,13.2871971130371,-0.032109722495079,0.466666668653488,8.0,0.0,0.0,0.0,728.161254882812,0.0666666701436043,0.0,0.0,0.0332669951021671,0.674646198749542,0.0,0.0,1.06904494762421,0.577350258827209,0.200000002980232,3.47721409797668,0.0,859.0,0.0,0.0,748.130004882812,0.816496610641479,0.0,0.0,0.565685451030731,705.587524414062,0.0,0.0,0.866025388240814,0.0,0.0,661.895568847656,10.0,0.0,0.0,52.5999984741211,0.816496610641479,0.0,0.0,0.16666667163372,0.0,0.0,380.0,0.0,0.176776692271233,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.344208955764771,1.0,0.0277777779847383,310.010009765625,,0.0,11.0,0.0320644564926624,0.0,5.74817848205566,,10.7744693756104,0.0,6.63197565078735,3.22100710868835,10.3320922851562,1.0,6.4474196434021,2.12151169776917,4.32192802429199,0.0,2.0,12.6641836166382,0.0,0.0,1.35586738586426,7.39734125137329,0.0,0.0,11.9962759017944,0.838941693305969,4.8425350189209,,0.0833333358168602,44.0,7.66418409347534,0.481691300868988,3.81049561500549,0.0,,0.1582852602005,1.0,2.94858479499817,0.0771749913692474,0.142258897423744,0.0613909624516964,2.19270539283752,-0.023088525980711,8.10000038146973,1.5618349313736,,-0.00986007321625948,4.0,1.0,0.166611790657043,500.467834472656,0.0,0.0,0.601007580757141,2.28571438789368,-0.0107394913211465,0.5,6.0,,,0.0,534.588684082031,0.0,0.0,0.0,0.00423500221222639,0.27335324883461,1.0,0.0263523142784834,0.0,0.402368932962418,1.0,1.84057867527008,0.0,121.0,,0.0,637.192199707031,1.02022004127502,0.0,0.0,0.577350258827209,541.065551757812,0.0,,1.35947573184967,0.117851130664349,0.0,300.1474609375,1.0,,4.0,20.2299995422363,1.58925569057465,0.0,,0.342599391937256,,0.0,90.0,0.0,0.38172909617424,0.0,,,0.0 -InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,,1.0,0.0240562614053488,135.029998779297,,0.0,12.0,0.0718927383422852,0.0,6.62882375717163,,54.8070297241211,0.0,2.62074136734009,3.46799850463867,16.3168601989746,1.0,7.48569059371948,2.73666429519653,4.32192802429199,0.0,3.0,25.3016262054443,0.0,0.0,1.60979604721069,7.56047773361206,0.0,0.0,24.9658107757568,0.998562455177307,4.73638200759888,,0.0680413842201233,46.0,20.0760955810547,0.642663598060608,4.06383609771729,0.0,,0.212192192673683,0.666666686534882,3.14904141426086,0.241023153066635,0.184195280075073,0.036839447915554,2.21913194656372,-0.0585552975535393,8.10000038146973,1.67126762866974,,-0.000503496499732137,3.40828394889832,0.0,0.475209891796112,563.718017578125,0.0,0.25,0.587806642055511,1.99111115932465,-0.0858933553099632,0.400000005960464,5.0,,,0.0,617.113403320312,0.0,0.0,0.0,-0.0371994413435459,0.212378948926926,1.0,0.0215165745466948,0.0,0.6910440325737,1.65096366405487,0.0,0.0,115.0,,0.0,767.8984375,1.4182003736496,0.0,0.0,0.0,623.418884277344,0.0,,1.83720648288727,0.117851130664349,0.0,294.087585449219,0.0,,3.0,37.2999992370605,2.34755921363831,0.0,,0.625516712665558,,0.0,80.0,0.0,0.689043164253235,0.0,,,0.0 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,0.0,0.0,282.010009765625,0.0,0.0,4.0,0.0,0.0,4.7232346534729,0.0,7.77446889877319,0.0,5.67623996734619,2.67316436767578,6.33209180831909,0.0,0.0,1.39193475246429,3.80735492706299,0.0,0.0,5.33209180831909,2.0,0.0,0.698135018348694,5.5355339050293,1.0,0.0,4.33209180831909,0.359053403139114,3.41421365737915,0.0,0.0,22.0,3.33209204673767,0.170555755496025,2.06066012382507,0.0,0.0,0.0527046285569668,1.0,1.20710682868958,0.0898816660046577,0.0,0.0,0.676776707172394,-0.0312512777745724,7.0,0.353553384542465,0.0,-0.0216246005147696,6.0,2.0,0.0,251.791549682617,0.0,0.0,0.176776692271233,6.0,0.00188035704195499,0.5,2.0,0.0,0.0,0.0,227.925369262695,0.0,0.0,0.0,0.0119093786925077,0.0,2.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,188.574081420898,0.0,0.0,0.0,0.0,142.990936279297,0.0,0.0,0.0,0.0,0.0,96.9955673217773,3.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,0.0,13.0200004577637,0.0,0.0,1.0,0.0,0.0,2.7882137298584,0.0,12.0727415084839,0.0,1.0,1.3789439201355,5.11792278289795,0.0,0.0,0.559005737304688,3.0,0.0,0.0,4.11792278289795,1.0,0.0,0.179284289479256,3.41421365737915,0.0,0.0,3.44227266311646,0.0,1.91421353816986,1.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.172033786773682,0.0,0.0,0.0,-0.0367455296218395,4.0,0.0,0.0,-0.0858949795365334,3.0,0.0,0.0,90.679801940918,0.0,0.0,0.0,4.0,0.0366236157715321,0.333333343267441,0.0,0.0,1.0,0.0,71.6911315917969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,42.3482208251953,0.0,0.0,0.0,0.0,15.9944143295288,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.584307789802551,0.0,0.0277777779847383,690.039978027344,,0.333333343267441,18.0,0.0226804614067078,0.0,9.09767532348633,,17.6833953857422,0.0,3.96540641784668,4.72455263137817,16.9928302764893,0.0,5.91147565841675,3.22158408164978,4.90689039230347,0.0,2.0,22.8739528656006,2.0,0.0,1.60436177253723,11.2591485977173,3.0,0.0,21.2652988433838,1.02977311611176,7.13022899627686,,0.0833333358168602,68.0,19.3249225616455,0.661624610424042,6.18328762054443,1.0,,0.280906409025192,1.0,4.24269247055054,0.46699532866478,0.117851130664349,0.140148222446442,3.19405055046082,-0.338857740163803,13.0666666030884,2.59349179267883,1.0,0.122897125780582,6.55401659011841,0.0,0.394378215074539,714.447998046875,0.0,0.0,1.43630719184875,4.57142877578735,0.0457232184708118,0.5,7.0,,0.0,0.0,777.054504394531,0.595275402069092,0.0,0.0,-0.160570949316025,0.910551369190216,0.0,0.0138888889923692,0.63245552778244,1.03025674819946,2.52506470680237,2.27924919128418,0.0,384.0,,0.0,975.557006835938,1.59060096740723,0.0,0.0,3.67871379852295,925.726928710938,0.0,,2.25120639801025,0.0833333358168602,0.0,807.041687011719,0.0,0.0,4.0,51.0499992370605,3.15562224388123,0.0,0.0,0.426767140626907,0.0,0.0,181.0,0.0,0.534531712532043,1.0,0.0,,0.0 -InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.136930644512177,0.0,0.0,234.009994506836,0.0,0.0,9.0,0.0,0.0,5.80058479309082,0.0,10.3599882125854,0.0,6.37712240219116,2.87536883354187,9.49855613708496,0.0,0.0,1.75753450393677,4.32192802429199,0.0,0.0,9.49855613708496,3.0,0.0,0.944681644439697,7.81999111175537,0.0,0.0,9.49855613708496,0.55500340461731,4.84606504440308,0.0,0.0,36.0,9.0,0.193649172782898,3.23205089569092,0.0,0.0,0.0559016987681389,1.0,2.09077024459839,0.137965649366379,0.0,0.0,1.65775752067566,-0.134289294481277,10.0,0.866025388240814,0.0,0.106705017387867,7.11111116409302,0.0,0.15811388194561,405.862365722656,0.0,0.0,0.433012694120407,5.53086423873901,-0.0455887913703918,0.5,0.0,0.0,0.0,0.0,402.781585693359,0.5,0.0,0.0,-0.000863379798829556,0.0,0.0,0.0,0.0,0.20412415266037,0.0,5.90777826309204,0.0,138.0,0.0,0.0,417.742858886719,0.433012694120407,0.0,0.0,0.0,381.503784179688,0.0,0.0,0.739198923110962,0.0,0.0,309.803619384766,3.0,1.0,0.0,3.24000000953674,0.61237245798111,0.0,0.0,0.237170830368996,0.0,0.0,81.0,0.0,0.255516052246094,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,1.0,0.0,214.009994506836,0.0,0.0,6.0,0.0,0.0,4.73167085647583,0.0,7.77446889877319,0.0,0.5,2.32294201850891,6.33209180831909,0.0,0.0,1.77174508571625,3.80735492706299,0.0,0.0,8.99627590179443,2.0,2.0,0.999393343925476,5.91421365737915,2.0,0.0,6.66418409347534,0.102062076330185,3.12132024765015,0.0,0.0,28.0,1.0,0.0,2.87132024765015,0.0,0.0,0.0,1.0,1.91421353816986,0.0844352319836617,0.0,0.0,0.25,-0.0301410686224699,7.0,0.0,0.0,-0.0126671520993114,2.34375,0.0,0.525750935077667,256.9697265625,0.0,0.0,0.0,2.66666674613953,0.000635935924947262,0.5,1.0,0.0,0.0,0.079056940972805,253.423736572266,0.908560276031494,0.0,0.0,-4.53322791145183e-05,0.0,0.0,0.0,0.0,1.20710682868958,0.0,3.30192732810974,0.0,44.0,0.0,0.0,292.965393066406,1.70710682868958,0.25,0.0,0.0,174.417388916016,1.0,0.0,1.0,0.0,1.88988161087036,24.9295864105225,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.626202881336212,0.0,0.0,34.0,0.0,0.272406101226807,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.587847352027893,0.0,0.0240562614053488,146.050003051758,,0.0,14.0,0.0519244112074375,0.0,6.20700454711914,,20.98166847229,0.0,1.65096366405487,3.18241095542908,14.3910398483276,0.0,5.85380077362061,2.37012577056885,4.45943164825439,0.0,3.0,21.0068683624268,0.0,0.0,1.52217960357666,8.43072128295898,0.0,0.0,22.3388557434082,0.804396867752075,5.10906076431274,,0.0680413842201233,52.0,14.0547485351562,0.491932690143585,4.7717170715332,0.0,,0.188189432024956,1.0,3.58154726028442,0.141901046037674,0.175366476178169,0.0505683682858944,2.19468545913696,0.00104137428570539,9.09090900421143,1.74405467510223,0.0,-0.0309521444141865,3.59999990463257,0.0,0.358800143003464,527.329528808594,0.0,0.5,0.978095650672913,2.21453285217285,-0.0143632087856531,0.5,6.0,,0.0,0.0,586.346557617188,0.0,0.0,0.0,-0.0694956034421921,0.336287319660187,0.0,0.0669770687818527,0.0,0.971404492855072,1.65096366405487,0.0,0.200000002980232,152.0,,0.0,752.506042480469,2.12630128860474,0.0,0.0,0.0,629.526062011719,0.0,,2.02068448066711,0.333333343267441,0.0,300.232696533203,0.0,,3.0,71.8399963378906,2.72215032577515,0.0,0.0,0.645722270011902,0.0,0.0,99.0,0.0,0.556003272533417,0.0,0.0,,1.0 -InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,2.17092943191528,1.0,0.0125000001862645,850.059997558594,1.0,0.0,30.0,0.0267489869147539,0.5,9.73301696777344,0.0,23.7071685791016,0.0,2.40685200691223,5.47358846664429,18.6610164642334,3.0,5.3810887336731,4.09546566009521,5.16992521286011,0.0,0.0,27.570405960083,2.0,2.14913988113403,2.980877161026,13.0520420074463,2.0,0.0,34.3180313110352,1.98870313167572,7.98443508148193,0.0,0.0481125228106976,82.0,36.7520942687988,1.04142224788666,6.93076658248901,1.0,0.0,0.453880071640015,999.0009765625,5.66903686523438,0.486093074083328,0.206136032938957,0.171187862753868,5.07322406768799,-0.320739209651947,18.0,2.9848895072937,2.0,0.322858929634094,7.55555534362793,1.0,0.659630239009857,1055.51342773438,0.0,0.75,1.8570864200592,3.52617073059082,-0.462005227804184,0.999000012874603,3.0,0.0,0.0,0.0510310381650925,1219.2236328125,0.577757060527802,0.0,0.0,0.231220871210098,0.72409725189209,1.0,0.247892439365387,0.0,1.35082602500916,2.67269611358643,4.24663543701172,0.0,17000000512.0,0.0,0.0462905988097191,1722.32165527344,3.80339860916138,0.0680413842201233,3.03934264183044,3.15771293640137,1936.02697753906,1.0,0.0,7.1724853515625,0.70412415266037,1.04004192352295,1564.65380859375,3.0,0.0,0.0,85.0800018310547,8.82788944244385,0.144337564706802,0.0,1.64073133468628,0.0,0.0,-359738400.0,0.0,2.16964840888977,3.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.466640889644623,2.0,0.0277777779847383,124.040000915527,,0.0,16.0,0.0277777779847383,0.0,5.89050817489624,,16.8661212921143,0.0,5.08567523956299,3.11790370941162,13.9115409851074,0.0,5.67623996734619,2.15514636039734,4.58496236801147,0.0,2.0,23.4176731109619,1.0,1.70639371871948,1.35291695594788,9.19023418426514,0.0,0.0,19.8230819702148,0.827804267406464,5.55386018753052,,0.0833333358168602,58.0,19.7346210479736,0.443978548049927,5.42530345916748,0.0,,0.137510716915131,0.666666686534882,3.5458288192749,0.354223430156708,0.100592233240604,0.0508640855550766,2.83642506599426,-0.162616342306137,10.0833330154419,1.9884181022644,,0.0683749690651894,3.80622839927673,0.0,0.278477877378464,447.053955078125,0.0,0.0,0.779862940311432,2.49307489395142,-0.0366721227765083,0.400000005960464,4.0,,,0.0134987309575081,503.501495361328,0.0,0.0,0.0,-0.179269686341286,0.397313922643661,0.0,0.0517628118395805,0.0,1.65054321289062,1.0,0.0,0.0,185.0,,0.00389674794860184,657.094848632812,2.20162796974182,0.288675129413605,1.41421353816986,0.0,583.2236328125,1.0,,3.45790696144104,0.41247895359993,0.0,372.110565185547,0.0,,4.0,23.7900009155273,4.35043954849243,0.117851130664349,,0.468372404575348,0.0,0.0,98.0,0.0,0.539842069149017,0.0,0.0,,0.0 -InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.190256372094154,0.0,0.0215165745466948,106.050003051758,2.0,0.0,12.0,0.0192450098693371,0.0,4.89018821716309,0.0,13.0433835983276,0.5,2.38110160827637,2.49950957298279,11.9375801086426,0.0,2.94168281555176,1.60324442386627,4.32192802429199,0.0,2.0,15.9613809585571,2.0,0.0,0.939016819000244,7.56047773361206,0.0,0.0,15.7086954116821,0.529153943061829,4.71521425247192,0.0,0.0833333358168602,46.0,11.3755836486816,0.263418287038803,4.16961240768433,0.0,0.0,0.0717717111110687,0.666666686534882,3.03412985801697,0.2427788823843,0.131445854902267,0.0200167987495661,2.33534574508667,-0.0477595590054989,8.10000038146973,1.34171581268311,0.0,-0.119515009224415,3.40828394889832,0.0,0.151817515492439,344.152435302734,0.0,0.944940805435181,0.565641164779663,1.99111115932465,0.0470188111066818,0.400000005960464,3.0,0.0,0.0,0.0,378.235931396484,0.0,0.0,0.0,0.0045747053809464,0.240562617778778,0.0,0.0212432779371738,0.0,0.705118358135223,1.0,0.0,0.0,114.0,0.0,0.0,468.666900634766,1.49826681613922,0.0,0.0,0.0,383.856811523438,0.0,1.0,2.17455840110779,0.232307806611061,0.0,187.234619140625,0.0,0.0,3.0,78.9400024414062,2.13370633125305,0.0,1.0,0.251223921775818,0.0,0.0,76.0,0.0,0.252108752727509,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.471386075019836,1.0,0.0240562614053488,352.029998779297,,0.25,16.0,0.0335307456552982,0.0,7.03414583206177,,14.3234071731567,0.0,2.7494592666626,3.48715615272522,13.6604595184326,1.0,7.30836629867554,2.22573184967041,4.58496236801147,0.0,3.0,16.6604595184326,0.0,0.0,1.56761157512665,8.97469139099121,2.0,0.0,18.3246440887451,0.915802180767059,5.81239175796509,,0.0680413842201233,54.0,14.8773059844971,0.543842554092407,4.4239821434021,0.0,,0.241511642932892,0.75,3.87456035614014,0.480889290571213,0.144337564706802,0.0851461440324783,2.83218264579773,-0.218632832169533,10.0833330154419,2.06467866897583,,-0.0136397518217564,4.88888883590698,0.0,0.210300281643867,544.865600585938,0.0,0.0,1.19622039794922,2.49307489395142,-0.13214997947216,0.428571432828903,5.0,,,0.0,602.513793945312,0.16666667163372,0.0,0.0,0.265324175357819,0.570295572280884,1.0,0.0196418557316065,0.40824830532074,0.537457466125488,1.65096366405487,2.05947661399841,0.0,198.0,,0.0,766.81103515625,1.4851268529892,0.0,0.0,1.91031968593597,719.283264160156,0.0,,2.15966129302979,0.0833333358168602,0.0,447.932495117188,0.0,,3.0,35.5299987792969,2.48246502876282,0.0,,0.462041944265366,,0.0,122.0,0.0,0.520306885242462,0.0,,,0.0 -InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.099380798637867,0.0,0.0248451996594667,154.009994506836,0.0,0.0,5.0,0.0248451996594667,0.0,4.25661468505859,0.0,7.35998821258545,0.0,3.96540641784668,2.27048087120056,7.33237028121948,0.0,2.14913988113403,1.47111880779266,3.80735492706299,0.0,1.0,8.49855613708496,2.0,0.0,0.812775373458862,5.11288404464722,1.0,0.0,5.16618537902832,0.448139190673828,3.3938467502594,0.0,0.102062076330185,30.0,1.0,0.247659906744957,2.74318218231201,0.0,0.0,0.0496903993189335,0.333333343267441,1.89384686946869,0.0623466782271862,0.102062076330185,0.0,1.30671286582947,-0.0310206096619368,5.14285707473755,0.901047587394714,0.0,-0.00450927764177322,2.34375,0.0,0.129099443554878,287.734344482422,0.0,0.0,0.20412415266037,1.5,0.00400195550173521,0.25,4.0,0.0,0.0,0.0,296.011535644531,0.0,0.0,0.0,0.000354593124939129,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.3731781244278,0.0,42.0,0.0,0.0,328.597839355469,0.40824830532074,0.0,0.0,1.0,198.791488647461,0.0,0.0,0.433012694120407,0.0,0.0,34.9419860839844,0.0,0.0,4.0,12.8900003433228,0.40824830532074,0.0,1.0,0.149071201682091,0.0,0.0,45.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.185670435428619,1.0,0.0277777779847383,124.019996643066,,0.0,10.0,0.0265365205705166,0.0,4.67296409606934,,11.2765130996704,0.0,5.08567523956299,2.54070997238159,9.91387748718262,1.0,5.67623996734619,1.63936412334442,4.16992521286011,0.0,2.0,12.4956617355347,0.0,0.0,1.03218960762024,6.69023466110229,0.0,0.0,12.4095392227173,0.570672154426575,4.3425350189209,,0.0833333358168602,40.0,7.35305213928223,0.308024615049362,3.43006896972656,0.0,,0.0775078386068344,0.666666686534882,2.81349611282349,0.223455205559731,0.142258897423744,0.0191561784595251,1.99955224990845,-0.0562931932508945,7.11111116409302,1.20977282524109,,-0.016710078343749,3.23966932296753,0.0,0.137887805700302,344.71826171875,0.0,0.0,0.469913214445114,1.70414197444916,-0.0964006707072258,0.400000005960464,5.0,,0.0,0.0,373.343933105469,0.0,0.0,0.0,0.0585281401872635,0.176776692271233,1.0,0.0181848239153624,0.0,0.402368932962418,1.0,0.0,0.0,86.0,,0.0,445.743927001953,1.06903564929962,0.0,0.0,0.0,346.479400634766,0.0,,1.40829122066498,0.117851130664349,0.0,129.838806152344,0.0,,4.0,17.0699996948242,1.30473780632019,0.0,,0.256233900785446,0.0,0.0,67.0,0.0,0.239258393645287,0.0,0.0,,0.0 -InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,,1.0,0.020833333954215,115.040000915527,,0.0,15.0,0.103176787495613,0.0,8.51543426513672,,99.0651168823242,0.0,1.19055080413818,4.36664581298828,22.9695358276367,1.0,6.99654006958008,3.71330952644348,4.45943164825439,0.0,4.0,38.6069793701172,0.0,0.0,2.2469527721405,8.43072128295898,0.0,0.0,47.1331367492676,1.93400430679321,5.14706563949585,,0.0555555559694767,52.0,77.639533996582,0.789698541164398,4.58130502700806,0.0,,0.45202374458313,0.666666686534882,3.64478826522827,0.278782159090042,0.205950379371643,0.0694899410009384,2.68009495735168,-0.0536927655339241,9.09090900421143,1.77029883861542,,-0.0254748445004225,3.59999990463257,0.0,0.750035226345062,792.606689453125,0.0,0.25,0.737662076950073,1.9753086566925,-0.0775474831461906,0.400000005960464,5.0,,,0.0,883.948608398438,0.0,0.0,0.0,-0.0760968402028084,0.297003626823425,1.0,0.0820204690098763,0.0,0.883494138717651,3.53277564048767,0.0,0.0,146.0,,0.0,1146.58801269531,1.96768295764923,0.0,0.0,0.0,1009.91613769531,0.0,,2.80986452102661,0.232307806611061,0.0,544.37060546875,0.0,,2.0,37.2999992370605,3.70787334442139,0.0,,1.0988085269928,,0.0,91.0,0.0,,0.0,,, -InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,1.87026572227478,1.0,0.0320750139653683,1086.02001953125,0.0,0.0,19.0,0.0226804614067078,0.0,10.9222850799561,,23.0727424621582,0.0,12.7214765548706,6.38555717468262,14.664740562439,0.0,4.73470640182495,5.3569188117981,4.90689039230347,0.0,1.0,18.6647415161133,7.0,0.0,4.84381055831909,10.4413108825684,3.0,0.0,19.3323707580566,2.84803986549377,6.76027870178223,,0.102062076330185,64.0,15.3323707580566,1.33316838741302,5.26882028579712,0.0,0.0,0.658594012260437,999.0009765625,4.69643259048462,0.111471682786942,0.0721687823534012,0.354050278663635,3.18664884567261,-0.0701149702072144,15.0,2.00621938705444,0.0,0.000750403909478337,7.30246925354004,0.0,1.11785113811493,916.628662109375,0.0,0.0,0.985598564147949,4.16528940200806,0.0113037824630737,0.999000012874603,5.0,,0.0,0.176776692271233,1000.74603271484,0.75,0.0,0.0,0.00216251704841852,0.594861328601837,0.0,0.0,0.0,0.9112309217453,0.0,7.08230113983154,0.0,14000000000.0,0.0,0.0,1287.19946289062,2.28791379928589,125.0,0.0,0.75,1229.67822265625,0.0,0.0,3.22024416923523,0.0,0.0,915.294860839844,4.0,0.0,5.0,0.0,2.34079647064209,0.0,0.0,2.84441614151001,0.0,0.0,-2064771072.0,0.0,3.69258403778076,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,0.0,473.010009765625,0.0,0.0,5.0,0.0,0.0,5.68985414505005,0.0,8.77446937561035,0.0,7.47342491149902,3.52333450317383,7.33209180831909,0.0,0.0,2.13782024383545,4.0,0.0,0.0,6.33209180831909,2.0,0.0,1.26166725158691,6.24264049530029,1.0,0.0,5.33209180831909,0.715356767177582,3.91421365737915,0.0,0.0,26.0,4.33209180831909,0.380833625793457,2.41421365737915,0.0,0.0,0.180901706218719,0.75,1.45710682868958,0.0834003686904907,0.0,0.0559016987681389,0.853553414344788,-0.0336307436227798,8.0,0.478553384542465,0.0,-0.00744553282856941,7.0,0.0,0.0,301.117340087891,0.0,0.0,0.25,7.19999980926514,-0.000603174732532352,0.428571432828903,5.0,0.0,0.0,0.0,277.572448730469,0.0,0.0,0.0,-2.04328189283842e-05,125.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,84.0,0.0,0.0,238.547988891602,0.0,0.0,0.0,0.0,191.887344360352,0.0,0.0,0.0,0.0,0.0,142.963150024414,6.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,61.0099983215332,0.0,0.0,0.0,0.0,0.0,2.71764945983887,0.0,5.77446889877319,0.0,4.24264049530029,1.47140455245972,5.66418409347534,0.0,0.0,0.793148458003998,3.32192802429199,0.0,0.0,5.66418409347534,2.0,0.0,0.425380796194077,3.5355339050293,0.0,0.176776692271233,0.0,0.226804599165916,2.5,0.0,0.0,20.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,1.25,0.168022021651268,0.0,0.0,0.883883476257324,-0.0895852074027061,3.20000004768372,0.0,0.0,0.00557419145479798,1.44000005722046,0.0,0.0,137.612670898438,0.0,0.0,0.0,0.639999985694885,0.0,0.0,2.0,0.0,0.0,0.0,137.431030273438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,137.139846801758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,13.1400003433228,0.0,0.0,0.0,0.0,0.0,0.0453609228134155,20.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.282251864671707,1.0,0.0,199.050003051758,0.0,0.0,15.0,0.0,0.0,5.53642177581787,0.0,16.7826461791992,0.0,0.0,2.57668209075928,11.6592321395874,0.0,0.0,2.48267984390259,4.32192802429199,1.0,0.0,22.4910755157471,3.0,0.0,1.08977091312408,8.57735061645508,2.0,0.0,27.04514503479,0.267012894153595,4.19337558746338,0.0,0.0,48.0,10.5413064956665,0.0,5.12638854980469,1.0,0.0,0.0,1.0,3.37638831138611,0.504469215869904,0.0,0.0,0.866025388240814,-0.111231498420238,10.0,0.0,0.0,-0.275249153375626,2.55999994277954,0.0,0.924515426158905,254.938232421875,0.0,0.0,0.0,1.99111115932465,0.0797630771994591,0.5,1.0,0.0,0.0,0.132423058152199,276.4599609375,0.5,0.0,0.0,0.0544829741120338,0.0,0.0,0.295835375785828,0.0,2.36602544784546,0.0,0.0,0.0,108.0,4.0,0.106775015592575,383.960540771484,5.4254264831543,0.394337564706802,1.41421353816986,0.666666686534882,298.736053466797,2.0,0.0,4.39711427688599,2.19337558746338,2.82842707633972,101.58854675293,0.0,0.0,0.0,20.2299995422363,3.31976413726807,1.11602544784546,0.0,1.15130972862244,0.0,0.0,55.0,0.0,0.674115240573883,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,0.0,91.0199966430664,0.0,0.0,4.0,0.0,0.0,4.83670091629028,0.0,21.4255065917969,0.0,0.5,2.60626721382141,8.90347480773926,1.0,2.0,1.77518904209137,3.58496260643005,0.0,0.0,10.8552122116089,1.0,0.0,1.22607982158661,4.99156379699707,0.0,0.0,15.6162281036377,0.188982233405113,2.80806040763855,2.0,0.0,20.0,2.95173740386963,0.0,1.92166829109192,1.0,0.0,0.0,1.0,1.39384686946869,0.0995632782578468,0.0,0.0,0.288675129413605,-0.0247477497905493,6.0,0.0,0.0,-0.0502453856170177,3.20000004768372,1.0,0.267261236906052,292.715423583984,0.0,0.0,0.0,3.0,0.0247305855154991,0.5,1.0,0.0,0.0,0.0,272.423522949219,0.0,0.0,0.0,0.000480911694467068,0.0,1.0,0.0,0.0,0.288675129413605,0.0,1.15470051765442,0.0,31.0,0.0,0.0,248.507400512695,0.577350258827209,0.0,0.0,0.5,153.106109619141,0.0,0.0,0.288675129413605,0.0,0.0,31.3406753540039,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.492027997970581,0.0,0.0,29.0,0.0,0.214285716414452,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,0.0,5.03000020980835,0.0,0.0,2.0,0.0,0.0,4.47903060913086,0.0,28.1382598876953,0.0,0.0,2.07722210884094,9.85521221160889,2.0,1.0,1.62483763694763,3.32192802429199,0.0,0.0,17.5679664611816,0.0,0.0,0.742307484149933,4.28445720672607,0.0,0.0,17.4255065917969,0.0,2.27005553245544,3.0,0.0,16.0,0.0,0.0,1.80209517478943,0.0,0.0,0.0,0.5,0.816496610641479,0.0976628810167313,0.0,0.0,0.0,-0.0319355763494968,5.0,0.0,0.0,-0.0436616763472557,2.25,0.0,0.371153742074966,250.480194091797,0.0,0.0,0.0,4.0,0.0267658121883869,0.333333343267441,0.0,0.0,0.0,0.0,224.30989074707,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,18.0,0.0,0.0,188.053802490234,0.40824830532074,0.0,0.0,0.0,72.2740325927734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.420848786830902,0.0,0.0,19.0,0.0,0.0,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,195.009994506836,1.0,0.0,3.0,0.0,0.0,4.32246208190918,0.0,6.77446889877319,0.0,1.0,2.26478433609009,5.33209180831909,0.0,1.41421353816986,1.45201516151428,3.58496260643005,0.0,0.0,5.66418409347534,2.0,0.0,0.602062046527863,4.99156379699707,2.0,0.0,3.33209204673767,0.352062076330185,2.77005553245544,0.0,0.0,20.0,2.33209204673767,0.0,2.18252205848694,0.0,0.0,0.0,1.0,0.866025388240814,0.121041670441628,0.0,0.0,0.577350258827209,-0.0234890133142471,6.0,0.0,0.0,-0.0351916886866093,3.20000004768372,1.0,0.144337564706802,184.660980224609,0.0,0.0,0.0,5.33333349227905,-0.00172868056688458,0.5,2.0,0.0,0.0,0.0,166.039077758789,0.25,0.0,0.0,-0.000111453984573018,0.0,0.0,0.0,0.0,0.40824830532074,0.0,2.14913988113403,0.0,32.0,0.0,0.0,149.952331542969,0.288675129413605,0.0,0.0,1.15470051765442,86.3340072631836,0.0,0.0,0.288675129413605,0.0,0.0,45.535831451416,2.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.102062076330185,0.0,0.0,31.0,0.0,0.102062076330185,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,914.010009765625,0.0,0.0,8.0,0.0,0.0,8.06510257720947,0.0,11.7744693756104,0.0,9.65811824798584,4.99156379699707,10.6641836166382,0.0,0.0,3.02658605575562,4.45943164825439,0.0,0.0,9.66418361663818,4.0,0.0,1.78445708751678,8.3639612197876,2.0,0.0,8.66418361663818,1.01031041145325,5.41421365737915,0.0,0.0,38.0,7.66418409347534,0.492799282073975,3.47487378120422,0.0,1.0,0.297430664300919,1.0,2.20710682868958,0.167645782232285,0.0,0.174230858683586,1.38388347625732,-0.0912995710968971,11.0,0.853553414344788,0.0,-0.00174603227060288,10.0,0.0,0.0,447.205413818359,0.0,0.0,0.515165030956268,10.0,0.0073190163820982,0.5,6.0,0.0,0.0,0.0,419.517944335938,0.100000001490116,0.0,0.0,0.00170296500436962,0.301776707172394,0.0,0.0,0.0,0.0,0.0,3.94930672645569,0.0,220.0,0.0,0.0,378.207672119141,0.0,0.0,0.0,0.0,331.825592041016,0.0,0.0,0.0,0.0,0.0,285.322479248047,8.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.120601132512093,2.0,0.0,305.010009765625,0.0,0.0,9.0,0.0,0.0,5.6019139289856,0.0,8.77446937561035,0.0,0.0,2.7056577205658,7.33209180831909,0.0,0.5,2.44656038284302,4.0,0.0,0.0,10.9962759017944,3.0,1.0,1.41644489765167,6.78445720672607,3.0,0.0,9.99627590179443,0.16666667163372,3.50403594970703,0.0,0.0,34.0,2.0,0.0,3.49683523178101,1.0,0.0,0.0,1.0,2.47417974472046,0.0841188654303551,0.0,0.0,0.40824830532074,-0.0306092798709869,8.0,0.0,0.0,-0.0112728346139193,2.51999998092651,0.0,0.738465249538422,341.209716796875,0.0,0.0,0.0,2.22222232818604,-8.96886267582886e-05,0.5,0.0,0.0,0.0,0.0645497217774391,349.527862548828,1.94416129589081,0.0,0.0,-8.76298727234825e-05,0.0,0.0,0.3379867374897,0.0,1.33915197849274,0.0,1.94196712970734,0.0,62.0,0.0,0.0645497217774391,432.374176025391,2.93712306022644,0.20412415266037,1.0,2.55577230453491,310.646331787109,1.0,0.0,1.63299322128296,0.696923434734344,2.37841415405273,57.6082992553711,0.0,0.0,0.0,20.2299995422363,0.40824830532074,0.20412415266037,0.0,1.42323648929596,0.0,0.0,41.0,0.0,0.490902841091156,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.686801135540009,1.0,0.0879767164587975,744.02001953125,0.0,0.0,14.0,0.0622089318931103,0.0,7.86949872970581,,13.7199764251709,0.333333343267441,14.7579183578491,4.92002725601196,14.8309259414673,0.0,4.74510288238525,3.51174640655518,4.70043992996216,0.0,1.0,17.8309268951416,5.0,0.0,2.45862126350403,8.93287467956543,0.0,0.0,14.6923589706421,1.71087765693665,6.44948959350586,,0.20412415266037,62.0,10.498556137085,1.18979144096375,5.24377393722534,0.0,0.0,0.49821862578392,1.0,4.11615657806396,0.163870394229889,0.144337564706802,0.287617295980453,3.31708836555481,-0.0938497185707092,9.55102062225342,2.63299322128296,0.0,-0.0679421424865723,5.02422142028809,0.0,0.275965005159378,756.440368652344,0.0,0.0,1.23148417472839,3.0,0.0949346721172333,0.5,5.0,,0.0,0.0,832.637878417969,0.0,0.0,0.0,-0.0116459103301167,0.833333313465118,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,264.0,0.0,0.0,1019.81597900391,0.813052535057068,0.0,0.0,0.0,855.038513183594,0.0,0.0,1.27903914451599,0.0,0.0,602.770568847656,5.0,1.0,5.0,15.2700004577637,1.57908487319946,0.0,0.0,0.491451144218445,1.0,0.0,174.0,0.0,0.647195637226105,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,0.0,0.0,639.0,0.0,0.0,7.0,0.0,0.0,6.81155490875244,0.0,10.0,0.0,11.2405834197998,4.13299322128296,9.0,2.0,0.0,2.56891417503357,4.32192802429199,0.0,0.0,8.0,0.0,0.0,1.56649661064148,7.65685415267944,0.0,0.0,7.0,0.930903673171997,4.91421365737915,0.0,0.0,34.0,6.0,0.53324830532074,3.12132024765015,0.0,0.0,0.288675129413605,0.800000011920929,1.95710682868958,0.0027289274148643,0.0,0.143728733062744,1.20710682868958,-0.000875590892974287,10.0,0.728553414344788,0.0,-0.000432746193837374,9.0,2.0,0.0,458.653198242188,0.0,0.0,0.426776707172394,9.14285755157471,-1.97048047994031e-05,0.444444447755814,6.0,0.0,0.0,0.0,429.878112792969,0.111111111938953,0.0,0.0,0.000203709350898862,0.239276692271233,2.0,0.0,0.0,0.0,0.0,4.25040102005005,0.0,165.0,0.0,0.0,385.908111572266,0.0,0.0,0.0,0.0,333.450714111328,0.0,0.0,0.0,0.0,0.0,278.591125488281,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,0.0,0.0,319.010009765625,0.0,0.0,4.0,0.0,0.0,6.49949502944946,1.0,50.2580909729004,0.0,5.67623996734619,4.09583711624146,11.6526756286621,0.0,0.0,2.54264068603516,3.80735492706299,0.0,0.0,10.6526756286621,2.0,0.0,1.54791843891144,5.5355339050293,1.0,0.0,9.65267562866211,0.917766928672791,3.41421365737915,0.0,0.0,22.0,8.65267562866211,0.523959219455719,2.06066012382507,0.0,0.0,0.347182542085648,1.0,1.20710682868958,0.0292395427823067,0.0,0.0,0.676776707172394,-0.011964843608439,7.0,0.353553384542465,0.0,-0.0024591232649982,6.0,0.0,0.0,341.545989990234,0.0,0.0,0.176776692271233,6.0,-0.000189749858691357,0.5,4.0,0.0,0.0,0.0,305.217071533203,0.0,0.0,0.0,-5.97926509726676e-06,0.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,250.211395263672,0.0,0.0,0.0,0.0,193.884399414062,0.0,0.0,0.0,0.0,0.0,137.563430786133,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.24099361896515,3.0,0.0641500279307365,601.010009765625,,0.0,25.0,0.0320750139653683,0.0,8.79806613922119,,16.7744693756104,0.0,16.6514511108398,5.08364915847778,17.3320922851562,0.0,9.06131935119629,3.58679866790771,5.0,0.0,2.0,23.9962768554688,0.0,4.45618438720703,2.59201455116272,11.4328746795654,0.0,0.0,26.6604595184326,1.69204354286194,7.77100372314453,,0.20412415266037,80.0,23.3283672332764,1.06320285797119,6.52923965454102,0.0,,0.447173774242401,1.0,5.8373966217041,0.0834354534745216,0.102062076330185,0.253213882446289,4.43479299545288,-0.0315709598362446,12.4567470550537,3.32569861412048,0.0,-0.00842006411403418,5.55765581130981,0.0,0.396871775388718,1028.39196777344,0.0,0.0,1.65226519107819,2.6514048576355,-0.00149355968460441,0.5,10.0,,0.0,0.0279508493840694,1187.21118164062,0.0,0.0,0.0,-0.000229110635700636,1.14184153079987,0.0,0.116202265024185,0.0,0.98144119977951,0.5,2.67182993888855,0.0,412.0,,0.0186339002102613,1619.15881347656,2.97590184211731,0.117851130664349,2.0,0.666666686534882,1642.61169433594,1.0,0.0,4.71365213394165,0.488641947507858,0.5,1304.64587402344,0.0,0.0,10.0,20.2299995422363,5.68887901306152,0.117851130664349,0.0,0.936822950839996,0.0,0.0,203.0,0.0,1.21835017204285,0.0,0.0,,0.0 -InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.426442444324493,1.0,0.0492943525314331,234.009994506836,0.0,0.0,12.0,0.0533053055405617,0.0,5.48866558074951,,10.3599882125854,0.0,8.73702907562256,3.26449775695801,11.3323707580566,0.0,7.23257064819336,2.1961030960083,4.32192802429199,0.0,0.0,14.498556137085,1.0,0.0,1.5122252702713,6.81155490875244,0.0,0.0,12.498556137085,1.01607012748718,4.96632671356201,,0.16666667163372,50.0,6.16618537902832,0.664100229740143,4.08907318115234,0.0,,0.257945388555527,0.666666686534882,3.46632647514343,0.0622410289943218,0.235702261328697,0.127864375710487,2.85758924484253,-0.031163739040494,6.69421482086182,2.31649661064148,0.0,-0.00377668882720172,2.93877553939819,0.0,0.147883057594299,546.297058105469,0.0,0.0,1.14011943340302,1.38271605968475,0.00322196097113192,0.400000005960464,7.0,,0.0,0.0,616.525268554688,0.0,0.0,0.0,0.000562832283321768,0.70412415266037,0.0,0.0215165745466948,0.0,0.333333343267441,1.0,0.0,0.0,109.0,,0.0,791.428527832031,0.942809045314789,0.0,0.0,0.0,646.055725097656,0.0,0.0,1.5,0.0833333358168602,0.0,288.971893310547,0.0,0.0,7.0,12.8900003433228,1.88561809062958,0.0,1.0,0.330676555633545,0.0,0.0,90.0,0.0,0.424865543842316,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.367020457983017,0.0,0.0,1577.05004882812,1.0,1.5,18.0,0.0,0.0,11.6681098937988,0.0,25.7482891082764,0.0,8.99300861358643,7.08333921432495,26.7372817993164,0.0,0.0,4.42542695999146,5.08746290206909,0.0,0.0,28.3796081542969,6.0,0.0,2.61653876304626,12.9852809906006,3.0,0.0,26.721622467041,1.3947879076004,8.18198013305664,0.0,0.0,68.0,26.721622467041,0.883842825889587,6.1819806098938,0.0,3.0,0.607617795467377,1.0,4.15165042877197,0.550389409065247,0.0,0.286433756351471,2.78033018112183,-0.579319775104523,17.0,1.81066012382507,0.0,0.583196222782135,11.1111106872559,0.0,0.182665541768074,580.131408691406,0.0,0.0,1.46783006191254,9.67901229858398,-0.310027956962585,0.5,6.0,0.0,0.0,0.0186432246118784,571.311096191406,0.300000011920929,0.0,0.0,-0.000262431451119483,0.640165030956268,0.0,0.0,1.5,0.926776707172394,0.0,5.55088710784912,0.0,616.0,0.0,0.0,599.830810546875,1.43566012382507,0.176776692271233,0.0,0.0,601.969177246094,0.0,0.0,2.03033018112183,0.0,0.0,609.612976074219,9.0,0.0,0.0,54.5699996948242,1.88832521438599,0.0,0.0,0.290619105100632,0.0,0.0,236.0,0.0,0.3820461332798,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.635187149047852,1.0,0.0240562614053488,205.059997558594,,0.0,18.0,0.0455728359520435,0.0,6.75947093963623,,16.8178520202637,0.0,1.65096366405487,3.41554427146912,15.5462341308594,0.0,5.85380077362061,2.48500919342041,4.70043992996216,0.0,3.0,21.5420475006104,1.0,0.0,1.60023438930511,10.0080718994141,1.0,0.0,21.4876613616943,0.908044517040253,6.01974439620972,,0.0680413842201233,62.0,18.0132789611816,0.545857548713684,5.70230436325073,0.0,,0.23871710896492,1.0,4.09772968292236,0.133698925375938,0.146608799695969,0.0595029816031456,2.92551803588867,0.0242672506719828,11.0769233703613,2.08057975769043,,-0.0137828672304749,4.48148155212402,0.0,0.357958495616913,520.869018554688,0.0,1.44224953651428,1.45856332778931,2.72108840942383,-0.0253615994006395,0.5,5.0,,,0.0,590.211669921875,0.0,0.25,0.0,-0.0885291174054146,0.481853455305099,0.0,0.0604486875236034,0.0,1.20511829853058,1.65096366405487,1.14471423625946,0.0,240.0,,0.0,780.119567871094,2.49942326545715,0.0,0.0,1.5,712.9287109375,0.0,,3.04623436927795,0.398974478244781,0.0,442.694610595703,0.0,,3.0,91.6399993896484,3.673011302948,0.0,,0.642356038093567,0.0,0.0,123.0,0.0,0.643627762794495,0.0,,,0.0 -InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,0.0,139.020004272461,0.0,0.0,3.0,0.0,0.0,5.09621381759644,0.0,21.4255065917969,0.0,3.96540641784668,3.10356736183167,8.90347480773926,0.0,0.0,1.84100019931793,3.58496260643005,0.0,0.0,7.90347480773926,2.0,0.0,1.05178368091583,4.8284273147583,0.0,0.0,6.90347480773926,0.566946685314178,2.91421365737915,2.0,0.0,18.0,5.90347480773926,0.321428567171097,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.0883312448859215,0.0,0.0,0.5,-0.0346587747335434,6.0,0.25,0.0,-0.00149221054743975,5.0,0.0,0.0,256.993591308594,0.0,0.0,0.0,5.33333349227905,0.00894169975072145,0.400000005960464,2.0,0.0,0.0,0.0,226.553848266602,0.0,0.0,0.0,-0.0426734127104282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,176.570053100586,0.0,0.0,0.0,0.0,124.445877075195,0.0,0.0,0.0,0.0,0.0,73.07763671875,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,282.010009765625,1.0,0.0,6.0,0.0,0.0,5.40824842453003,0.0,7.77446889877319,0.0,0.0,2.45412421226501,6.33209180831909,0.0,0.0,2.80618619918823,3.80735492706299,0.0,0.0,9.66418361663818,4.0,0.0,1.05618619918823,6.07735013961792,4.0,0.0,6.99627590179443,0.0,2.94337558746338,0.0,0.0,30.0,0.0,0.0,3.52072596549988,0.0,0.0,0.0,0.5,1.73205077648163,0.119342818856239,0.0,0.0,0.0,-0.0247023515403271,7.0,0.0,0.0,-0.0298556350171566,1.85185182094574,1.0,1.35206210613251,284.8349609375,0.0,0.0,0.0,2.66666674613953,-0.00511342333629727,0.333333343267441,0.0,0.0,0.0,0.25,285.146331787109,2.44948983192444,0.0,0.0,0.0,0.0,0.0,0.306186228990555,0.0,1.65470051765442,0.0,0.0,0.0,42.0,0.0,0.102062076330185,352.375732421875,2.5980761051178,0.288675129413605,1.0,2.37841415405273,185.10920715332,1.0,0.0,0.577350258827209,0.866025388240814,3.36358571052551,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.288675129413605,0.0,1.36237239837646,0.0,0.0,29.0,0.0,0.352062076330185,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,,1.0,0.0277777779847383,328.010009765625,,0.0,9.0,0.0356793627142906,0.0,5.59385824203491,,9.35998821258545,0.0,4.88359355926514,3.17070245742798,9.16618537902832,0.0,6.59753942489624,2.095134973526,4.16992521286011,0.0,2.0,11.3323707580566,1.0,0.0,1.38796746730804,6.69023466110229,1.0,0.0,9.33237075805664,0.753339648246765,4.3256983757019,,0.0833333358168602,40.0,4.16618537902832,0.476156115531921,3.53414583206177,0.0,,0.207441493868828,1.0,2.7127788066864,0.0269772820174694,0.142258897423744,0.039283711463213,1.73736357688904,-0.0086592398583889,7.11111116409302,1.37377345561981,,-0.00447222637012601,3.23966932296753,0.0,0.214076176285744,453.406677246094,0.0,0.0,0.686886727809906,2.0,-0.000343370455084369,0.5,6.0,,,0.0,481.076843261719,0.0,0.0,0.0,-1.36019334604498e-05,0.117851130664349,0.0,0.0,0.0,0.492799282073975,0.333333343267441,1.85053586959839,0.0,90.0,,0.0,572.900146484375,0.901047587394714,0.0,0.0,0.63245552778244,438.265960693359,0.0,,0.937443673610687,0.0,0.0,179.046585083008,1.0,,4.0,26.0200004577637,1.06903564929962,0.0,,0.365045011043549,,0.0,77.0,0.0,0.331038415431976,0.0,,,1.0 -InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.0,0.0,91.0199966430664,0.0,0.0,4.0,0.0,0.0,4.88910722732544,0.0,21.4255065917969,0.0,0.5,2.66422772407532,8.90347480773926,1.0,2.0,1.55178368091583,3.58496260643005,0.0,0.0,8.90347480773926,2.0,0.0,1.13389337062836,4.99156379699707,0.0,0.0,11.8069496154785,0.321428567171097,2.80806040763855,2.0,0.0,20.0,8.71275329589844,0.0,1.92166829109192,0.0,0.0,0.0,1.0,1.39384686946869,0.0975742936134338,0.0,0.0,0.288675129413605,-0.048042967915535,6.0,0.0,0.0,0.0221733059734106,3.20000004768372,0.0,0.176776692271233,290.575775146484,0.0,0.0,0.0,3.0,-0.0470553115010262,0.5,0.0,0.0,0.0,0.0,268.065887451172,0.0,0.0,0.0,0.0241378266364336,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,31.0,0.0,0.0,249.004043579102,0.577350258827209,0.0,0.0,1.0,155.134475708008,0.0,0.0,0.288675129413605,0.0,0.0,31.1350059509277,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400891870260239,0.0,0.0,29.0,1.0,0.227284327149391,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,282.010009765625,1.0,0.0,4.0,0.0,0.0,4.81402587890625,0.0,7.77446889877319,0.0,5.67623996734619,2.85105729103088,6.33209180831909,1.0,0.0,1.66244852542877,3.80735492706299,0.0,0.0,5.33209180831909,1.0,0.0,0.925528645515442,5.5355339050293,1.0,0.0,4.33209180831909,0.477670907974243,3.41421365737915,0.0,0.0,22.0,3.33209204673767,0.203263133764267,2.06066012382507,0.0,0.0,0.0589255653321743,1.0,1.20710682868958,0.132066652178764,0.0,0.0,0.676776707172394,-0.0442661456763744,7.0,0.353553384542465,0.0,-0.0192883871495724,6.0,0.0,0.0,233.709915161133,0.0,0.0,0.176776692271233,6.0,-0.00233784900046885,0.5,4.0,0.0,0.0,0.0,211.933090209961,0.0,0.0,0.0,-0.000136965682031587,0.0,1.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,175.371627807617,0.0,0.0,0.0,0.0,131.304595947266,0.0,0.0,0.0,0.0,0.0,86.8716125488281,4.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0833333358168602,1.0,0.0,282.010009765625,1.0,0.0,4.0,0.0,0.0,5.19270515441895,0.0,7.77446889877319,0.0,0.0,2.62062644958496,6.33209180831909,0.0,2.0,2.2999861240387,3.80735492706299,0.0,0.0,7.66418409347534,3.0,0.0,0.695705771446228,5.86180734634399,3.0,0.0,4.33209180831909,0.574914932250977,3.12589764595032,0.0,0.0,26.0,4.66418409347534,0.0,3.02339601516724,1.0,0.0,0.0,1.0,0.942809045314789,0.121032923460007,0.0,0.0,0.942809045314789,-0.0235174670815468,7.0,0.0,0.0,-0.035226259380579,3.06122446060181,1.0,0.55258584022522,255.653747558594,0.0,0.0,0.0,6.0,-0.00155618379358202,0.5,1.0,0.0,0.0,0.0,242.599151611328,0.944940805435181,0.0,0.0,-0.000216550310142338,0.0,0.0,0.0,0.0,0.816496610641479,0.5,1.5,0.0,48.0,0.0,0.0,249.25422668457,0.471404522657394,0.0,0.0,3.46410155296326,141.707565307617,0.0,0.0,0.942809045314789,0.0,0.0,106.046325683594,1.0,0.0,0.0,17.0699996948242,0.235702261328697,0.0,0.0,0.287457466125488,0.0,0.0,38.0,0.0,0.45412415266037,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,3.01021718978882,4.0,0.089576244354248,1336.06005859375,2.0,0.16666667163372,46.0,0.147198855876923,0.0,13.16273021698,0.0,29.6468143463135,0.0,7.91660976409912,8.03370666503906,30.6567363739014,2.0,21.7918262481689,6.25621032714844,5.64385604858398,0.0,4.0,46.5340423583984,0.0,0.0,4.77203464508057,17.5516777038574,0.0,0.0,53.306022644043,3.41888070106506,12.0585508346558,0.0,0.25738850235939,138.0,48.4113464355469,2.45335483551025,11.124400138855,4.0,2.0,1.43301689624786,1.0,9.99233055114746,0.697402358055115,0.587969958782196,0.872915267944336,8.62665748596191,-0.308817625045776,18.3673477172852,7.00285577774048,0.0,0.150696888566017,7.55264711380005,0.0,0.76551628112793,1623.82202148438,0.0,1.14471423625946,5.02311611175537,3.45303201675415,-0.282321721315384,0.5,13.0,0.0,0.0,0.0,1957.96643066406,0.0,0.0,0.0,0.229639261960983,3.21812272071838,0.0,0.174305200576782,1.94196712970734,1.73396909236908,15.5104522705078,0.0,0.0,1424.0,0.0,0.0,2842.82934570312,4.78044605255127,0.0,0.0,0.0,3028.8447265625,0.0,0.0,8.13694477081299,0.642802536487579,0.0,2482.31469726562,1.0,0.0,8.0,93.0599975585938,12.0677890777588,0.0,0.0,1.75835132598877,0.0,0.0,512.0,0.0,2.39826345443726,2.0,0.0,2.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.386286795139313,1.0,0.0277777779847383,352.029998779297,,0.0,15.0,0.0263114888221025,0.0,6.78021812438965,,14.3234071731567,0.0,4.11402320861816,3.70498728752136,13.3283681869507,1.0,6.5518536567688,2.23761916160583,4.58496236801147,0.0,2.0,17.434928894043,2.0,0.0,1.39939546585083,8.97469139099121,1.0,0.0,17.6567363739014,0.855097234249115,5.75321865081787,,0.0833333358168602,54.0,15.5414896011353,0.476944953203201,4.6915545463562,0.0,,0.181889340281487,0.75,3.65274381637573,0.351144760847092,0.131445854902267,0.0697719752788544,2.85972309112549,-0.173098862171173,10.0833330154419,1.74069023132324,,0.0645662099123001,4.88888883590698,0.0,0.17838516831398,528.716003417969,0.0,0.25,0.875942349433899,2.77777767181396,-0.16552560031414,0.428571432828903,5.0,,,0.0,576.44873046875,0.0,0.0,0.0,0.128692924976349,0.39510440826416,0.0,0.0306620299816132,0.70710676908493,0.607487261295319,2.38110160827637,1.19921183586121,0.0,201.0,,0.0,713.830993652344,1.49967288970947,0.0,0.0,0.766309440135956,652.102233886719,0.0,,2.34221935272217,0.19245009124279,0.0,444.520233154297,1.0,,4.0,46.5299987792969,2.66876363754272,0.0,,0.355696588754654,,0.0,127.0,0.0,0.412004142999649,1.0,,,0.0 -InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,1.72930979728699,0.0,0.0687112137675285,443.059997558594,2.0,0.0,25.0,0.111897669732571,0.0,8.18270111083984,0.0,16.9888896942139,1.19055080413818,0.0,4.10792779922485,17.4922218322754,1.0,1.51967132091522,3.23344898223877,4.80735492706299,0.0,2.0,26.9033813476562,1.0,0.0,2.31651282310486,10.4556655883789,3.0,0.0962250456213951,30.0937538146973,1.47117984294891,6.53658103942871,0.0,0.244373187422752,76.0,23.7882423400879,0.867061913013458,6.23230600357056,0.0,0.0,0.416395753622055,0.5,5.87729787826538,0.551406621932983,0.514167904853821,0.173811137676239,4.4818434715271,-0.443573385477066,10.5155553817749,3.12427425384521,0.0,0.351125091314316,3.53875231742859,0.0,0.545076310634613,761.742980957031,0.0,0.25,1.97046720981598,1.45454549789429,-0.271142333745956,0.333333343267441,1.0,0.0,0.0,0.0,910.935546875,0.646330416202545,1.14471423625946,0.0,0.0747760608792305,1.05446004867554,0.0,0.142308011651039,0.0,1.25269651412964,3.53277564048767,0.877205312252045,0.0,258.0,0.0,0.0,1350.93420410156,3.70528268814087,0.0,0.0,4.32634162902832,1291.9033203125,0.0,0.0,5.93488693237305,0.599979102611542,0.0,873.015502929688,0.0,2.0,1.0,58.439998626709,8.62127017974854,0.0,2.0,1.15696907043457,0.0,0.0288675129413605,137.0,0.0,1.46208369731903,2.0,2.0,0.0,0.0 -InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.106921404600143,0.0,0.0,31.0699996948242,0.0,0.0,12.0,0.0,0.0,4.29235076904297,0.0,19.7867336273193,0.0,0.0,1.96944260597229,12.8228025436401,0.0,0.0,1.48576152324677,4.32192802429199,0.5,0.0,28.1671600341797,2.0,0.0,0.620096862316132,8.57735061645508,0.0,0.0,22.1332111358643,0.185576871037483,4.154700756073,0.0,0.0,48.0,22.5183963775635,0.0,5.45373868942261,1.0,0.0,0.0,1.0,2.5980761051178,0.700770199298859,0.0,0.0,1.2990380525589,-0.209085613489151,10.0,0.0,0.0,-0.163278713822365,2.55999994277954,0.0,0.365980476140976,131.132263183594,0.0,0.0,0.0,3.11111116409302,-0.229183882474899,0.5,1.0,0.0,0.0,0.0311739835888147,142.889984130859,0.0,0.0,0.0,0.251163125038147,0.0,0.0,0.055328331887722,0.0,2.87638831138611,0.0,0.0,0.0,111.0,6.0,0.00697071477770805,194.334045410156,3.46410155296326,0.577350258827209,2.0,0.0,141.656341552734,2.0,0.0,4.76313972473145,0.866025388240814,0.0,74.4488525390625,0.0,0.0,0.0,20.2299995422363,4.76313972473145,0.288675129413605,0.0,0.380759596824646,0.0,0.0,57.0,0.0,0.252803862094879,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.444397449493408,1.0,0.0240562614053488,352.029998779297,,0.0,15.0,0.0344681032001972,0.0,6.78021812438965,,14.3234071731567,0.0,3.68599390983582,3.68592405319214,13.3283681869507,1.0,7.94417858123779,2.27802586555481,4.58496236801147,0.0,3.0,16.9925518035889,2.0,0.0,1.41978800296783,8.97469139099121,1.0,0.0,17.7670211791992,0.875136196613312,5.77438688278198,,0.0680413842201233,54.0,12.9925518035889,0.547721326351166,4.61336469650269,0.0,,0.222697079181671,0.75,3.70789361000061,0.383162140846252,0.164266422390938,0.0763129368424416,2.6565580368042,-0.139907449483871,10.0833330154419,2.108154296875,,-0.0914077833294868,4.88888883590698,0.0,0.219700336456299,538.579895019531,0.0,0.16666667163372,1.16717576980591,2.77777767181396,0.104353085160255,0.428571432828903,5.0,,,0.0,590.96435546875,0.0,0.0,0.0,-0.116722889244556,0.484883576631546,1.0,0.0152145158499479,0.516397774219513,0.606493055820465,1.65096366405487,1.34123075008392,0.0,202.0,,0.0,740.329162597656,1.46490681171417,0.0,0.0,0.766309440135956,674.451782226562,0.0,,1.89699304103851,0.117851130664349,0.0,434.857788085938,1.0,,3.0,46.5299987792969,2.52574181556702,0.0,,0.375342160463333,0.0,0.0,126.0,0.0,0.423247992992401,0.0,0.0,,0.0 -InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.316126346588135,0.0,0.0277777779847383,140.020004272461,,0.0,8.0,0.0475345477461815,0.0,5.0206446647644,,16.0727424621582,0.0,3.96540641784668,2.68297219276428,10.1179227828979,0.0,4.29827976226807,1.92871308326721,4.0,0.0,2.0,14.2358455657959,0.0,0.0,1.24942862987518,5.98312759399414,0.0,0.0,14.6781177520752,0.61082935333252,3.80453038215637,,0.0833333358168602,36.0,4.11792278289795,0.344068020582199,3.23902487754822,0.0,,0.095069095492363,0.333333343267441,2.54033637046814,0.0737106055021286,0.16666667163372,0.0181848239153624,1.50166130065918,-0.0153097324073315,6125.0,1.02437734603882,,-0.0358953177928925,2.51999998092651,0.0,0.246996745467186,420.462036132812,0.0,0.0,0.333333343267441,1.48760330677032,0.0148810157552361,0.25,6.0,,,0.0,448.896850585938,0.0,0.0,0.0,-0.000531269004568458,0.0833333358168602,0.0,0.0545544736087322,0.0,0.471404522657394,1.0,0.0,0.0,60.0,,0.0,534.913879394531,1.13807117938995,0.0,0.0,0.0,378.423065185547,0.0,,1.04044008255005,0.16666667163372,0.0,82.1770858764648,0.0,,4.0,26.0200004577637,1.13807117938995,0.0,,0.474189519882202,0.0,0.0,54.0,0.0,0.35610568523407,0.0,0.0,,1.0 -InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,3.81765508651733,4.0,0.272165536880493,694.0,0.0,0.0,12.0,0.577350258827209,0.0,6.55204153060913,0.0,10.0,0.0,6.52912902832031,4.89897966384888,12.0,0.0,13.856406211853,4.87831497192383,4.32192802429199,0.0,0.0,18.0,0.0,0.0,4.0,6.55204153060913,0.0,0.0,12.0,3.98312759399414,4.89897966384888,0.0,0.272165536880493,60.0,3.0,3.26598644256592,4.87831497192383,4.0,0.0,2.20345520973206,0.333333343267441,4.0,0.0,0.577350258827209,1.33333337306976,3.98312759399414,0.0,5625.0,3.26598644256592,0.0,0.0,1.77777779102325,0.0,0.816496610641479,698.525695800781,0.0,0.0,2.20345520973206,0.777777791023254,0.0,0.25,6.0,0.0,0.0,0.0,849.596374511719,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.816496610641479,3.0,0.0,0.0,96.0,0.0,0.0,1242.92724609375,1.41421353816986,0.0,0.0,0.0,849.596374511719,0.0,0.0,2.81649661064148,0.0,0.0,195.138717651367,6.0,0.0,0.0,0.0,3.81765508651733,0.0,0.0,1.41421353816986,0.0,0.0,84.0,0.0,2.81649661064148,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,3.2469265460968,0.0,0.0161374304443598,535.090026855469,0.0,1.5,26.0,0.0614824593067169,0.0,13.6315879821777,0.0,55.5998229980469,0.0,0.57235711812973,8.70742702484131,38.3745613098145,0.0,3.48040437698364,7.02948188781738,5.16992521286011,0.0,4.0,53.8121948242188,6.0,0.0,4.97243309020996,13.7591485977173,2.0,0.0,63.9124336242676,3.59452939033508,8.41483306884766,3.0,0.0555555559694767,86.0,60.8240852355957,1.83714950084686,7.67812013626099,0.0,3.0,1.00972270965576,0.800000011920929,5.65634155273438,0.628862202167511,0.205950379371643,0.558323085308075,4.40707874298096,-0.456081628799438,16.0555553436279,3.02868127822876,0.0,0.32477480173111,6.96320009231567,0.0,1.41261446475983,1106.89392089844,0.0,0.0,1.80924606323242,4.56599283218384,-0.257371574640274,0.444444447755814,3.0,0.0,0.0,0.111803397536278,1246.5859375,0.16666667163372,0.0,0.0,0.0186040233820677,1.007479429245,0.0,0.112873218953609,0.0,1.80055010318756,3.30192732810974,1.83426427841187,0.0,612.0,0.0,0.0,1668.18408203125,3.35823965072632,0.176776692271233,0.0,1.24957597255707,1652.80627441406,0.0,0.0,4.78171539306641,0.284517794847488,0.0,1389.486328125,2.0,0.0,1.0,82.4800033569336,6.22201204299927,0.0,1.0,2.22813415527344,0.0,0.0,247.0,0.0,3.04332137107849,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.369622319936752,0.0,0.0645497217774391,252.020004272461,1.0,0.0,9.0,0.0518172532320023,0.0,5.58751249313354,0.0,10.1344566345215,0.0,2.38110160827637,2.83848524093628,9.83064746856689,0.0,2.94168281555176,2.06051969528198,4.16992521286011,0.0,1.0,13.1627397537231,2.0,0.0,1.30446529388428,6.85337114334106,2.0,0.117851130664349,10.0517435073853,0.826850950717926,4.21521425247192,0.0,0.185892507433891,42.0,6.99627590179443,0.249336138367653,3.81605911254883,0.0,0.0,0.0821179300546646,1.0,2.78412985801697,0.219440430402756,0.20412415266037,0.0303006786853075,2.16452169418335,-0.0867044627666473,7.11111116409302,0.79993736743927,0.0,-0.0702313110232353,2.72222232818604,1.0,0.295711249113083,416.241394042969,0.0,0.0,0.340206921100616,1.4693877696991,0.0874496176838875,0.5,3.0,0.0,0.0,0.0,456.270172119141,0.25,0.0,0.0,-0.0402340590953827,0.136082768440247,0.0,0.0636201128363609,0.0,0.705118358135223,1.0,1.94416129589081,0.0,84.0,0.0,0.0,583.963989257812,1.49826681613922,0.0,0.0,2.14913988113403,374.407012939453,0.0,0.0,2.17455840110779,0.232307806611061,0.0,197.239624023438,0.0,0.0,3.0,22.0,1.60792303085327,0.0,0.0,0.548177361488342,0.0,0.0430331490933895,58.0,0.0,0.660970032215118,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,639.02001953125,0.0,0.0,7.0,0.0,0.0,8.69213008880615,0.0,22.2555065155029,0.0,7.47342491149902,6.68154048919678,15.6791410446167,0.0,0.0,4.371009349823,4.32192802429199,0.0,0.0,11.3395700454712,2.0,0.0,2.84077024459839,7.65685415267944,2.0,0.0,10.3395700454712,1.83195126056671,4.91421365737915,0.0,0.0,34.0,9.33957004547119,1.17038512229919,3.12132024765015,0.0,0.0,0.739198923110962,0.800000011920929,1.95710682868958,0.0553007423877716,0.0,0.493686228990555,1.20710682868958,-0.0339591838419437,10.0,0.728553414344788,0.0,0.00485041877254844,9.0,0.0,0.0,636.993957519531,0.0,0.0,0.426776707172394,9.14285755157471,0.0015949261141941,0.444444447755814,4.0,2.0,0.0,0.0,587.43359375,0.111111111938953,0.0,0.0,0.00121087522711605,0.239276692271233,0.0,0.0,0.0,0.0,0.0,2.89807415008545,0.0,165.0,0.0,0.0,524.813903808594,0.0,0.0,0.0,0.0,449.368469238281,0.0,0.0,0.0,0.0,0.0,381.743591308594,6.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.17874324321747,0.0,0.0277777779847383,88.0199966430664,,0.0,8.0,0.109108947217464,0.0,7.23732328414917,,94.5161819458008,0.0,3.96540641784668,3.79131126403809,19.3053512573242,0.0,4.29827976226807,3.12278246879578,4.0,0.0,2.0,32.6107025146484,0.0,0.0,2.73944735527039,5.98312759399414,0.0,0.0,73.8687896728516,1.00885248184204,3.80453038215637,,0.0833333358168602,36.0,13.3053512573242,0.573866784572601,3.23902487754822,0.0,,0.218217894434929,0.333333343267441,2.54033637046814,0.0584794096648693,0.16666667163372,0.107142858207226,1.50166130065918,-0.0120980674400926,6125.0,1.02437734603882,,-0.0288380198180676,2.51999998092651,0.0,0.566946685314178,617.538330078125,0.0,0.0,0.333333343267441,1.48760330677032,0.0120980674400926,0.25,6.0,,,0.0,659.08349609375,0.0,0.0,0.0,-0.00040168478153646,0.0833333358168602,0.0,0.321428567171097,0.0,0.471404522657394,1.0,0.0,0.0,60.0,,0.0,781.005126953125,1.13807117938995,0.0,0.0,0.0,546.616271972656,0.0,,1.04044008255005,0.16666667163372,0.0,115.925437927246,0.0,,4.0,0.0,1.13807117938995,0.0,,1.76811492443085,0.0,0.0,54.0,0.0,1.20980381965637,0.0,,,0.0 -InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.0,0.0,149.009994506836,0.0,0.0,2.0,0.0,0.0,5.08528137207031,1.0,48.2580909729004,0.0,2.38110160827637,3.09583687782288,9.65267562866211,0.0,0.0,1.83553385734558,3.32192802429199,0.0,0.0,8.65267562866211,2.0,0.0,1.04791843891144,4.12132024765015,1.0,0.0,7.65267562866211,0.694365084171295,2.41421365737915,0.0,0.0,14.0,6.65267562866211,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0292395427823067,0.0,0.0,0.353553384542465,-0.0119648426771164,5.0,0.0,0.0,-0.00245911232195795,4.0,0.0,0.0,225.033569335938,0.0,0.0,0.0,4.0,-0.000189699014299549,0.5,2.0,0.0,0.0,0.0,189.21467590332,0.0,0.0,0.0,-6.11731093158596e-06,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,135.48616027832,0.0,0.0,0.0,0.0,82.0307235717773,0.0,0.0,0.0,0.0,0.0,32.4839515686035,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,,1.0,0.0277777779847383,199.029998779297,,0.0,11.0,0.0402003787457943,0.0,5.57311105728149,,11.9089260101318,0.0,3.53277564048767,2.91012239456177,11.2731170654297,0.0,5.11154460906982,2.09611320495605,4.32192802429199,0.0,2.0,14.7710237503052,1.0,0.0,1.21247494220734,7.56047773361206,1.0,0.0,12.660737991333,0.741532921791077,4.69837713241577,,0.0833333358168602,46.0,8.66073799133301,0.424194931983948,4.27587413787842,0.0,,0.137053743004799,0.666666686534882,2.91976571083069,0.0652766823768616,0.131445854902267,0.037854228168726,2.08652830123901,0.00701470160856843,8.10000038146973,1.57210290431976,,-0.0229603238403797,3.40828394889832,0.0,0.278470069169998,410.741973876953,0.0,0.5,0.603098630905151,2.28571438789368,-0.0154755124822259,0.400000005960464,5.0,,,0.0,447.344329833984,0.0,0.0,0.0,-0.00115900358650833,0.328532844781876,0.0,0.0124225998297334,0.0,0.788675129413605,0.5,1.51967132091522,0.0,117.0,,0.0,551.369934082031,1.38960480690002,0.0,0.0,1.15470051765442,429.299224853516,0.0,,1.52280783653259,0.16666667163372,0.0,218.361679077148,0.0,,4.0,45.8199996948242,1.98179233074188,0.0,,0.363750547170639,,0.0,80.0,0.0,0.382940888404846,0.0,,,0.0 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,2.45481300354004,0.0,0.0180421955883503,86.0500030517578,0.0,0.0,17.0,0.092248372733593,0.0,8.19027423858643,,42.2110023498535,0.0,0.0,4.13381242752075,18.9731349945068,0.0,3.04182171821594,3.4521815776825,4.45943164825439,0.0,5.0,31.9462699890137,0.0,0.0,2.74979710578918,8.59385776519775,0.0,0.0,53.2563209533691,1.4157600402832,5.03658103942871,,0.0453609228134155,54.0,37.2831878662109,0.812574446201324,4.76762008666992,0.0,0.0,0.318315088748932,0.666666686534882,4.19739627838135,0.223986685276031,0.226804599165916,0.0700169950723648,2.53098058700562,-0.0123195918276906,9.09090900421143,1.52339267730713,0.0,-0.0967201963067055,3.1640625,0.0,0.682968974113464,858.806213378906,0.0,0.0,0.753461480140686,1.60000002384186,-0.0473775267601013,0.400000005960464,6.0,,0.0,0.0,975.056274414062,0.0,0.0,0.0,-0.00643081124871969,0.181443691253662,0.0,0.267408579587936,0.0,1.04875481128693,6.08364343643188,0.0,0.0,140.0,,0.0,1320.0009765625,2.88704609870911,0.0,0.0,0.0,1200.6396484375,0.0,0.0,3.69016051292419,0.494387745857239,0.0,541.991394042969,0.0,0.0,1.0,26.0200004577637,5.03910875320435,0.0,0.0,1.72480487823486,0.0,0.0,89.0,0.0,1.86332905292511,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.194154977798462,0.0,0.0277777779847383,217.020004272461,,0.0,9.0,0.0237628296017647,0.0,5.16486310958862,,10.5489377975464,0.0,3.53277564048767,2.65734648704529,9.99627590179443,0.0,5.11154460906982,1.70147967338562,4.16992521286011,0.0,2.0,12.3283681869507,0.0,0.0,1.05332136154175,6.69023466110229,1.0,0.0,10.3283681869507,0.610485792160034,4.3256983757019,,0.0833333358168602,40.0,6.43865299224854,0.348640233278275,3.5460512638092,0.0,,0.0955934748053551,0.666666686534882,2.62234830856323,0.249281093478203,0.142258897423744,0.0314645655453205,1.93051660060883,-0.111612625420094,7.11111116409302,1.33122432231903,,-0.0094042494893074,3.23966932296753,0.0,0.142576977610588,367.964691162109,0.0,0.0,0.534517824649811,2.0,-0.0589460916817188,0.400000005960464,6.0,,,0.0,393.156127929688,0.0,0.0,0.0,0.088468424975872,0.201184466481209,0.0,0.0,0.25,0.492799282073975,0.5,1.09204828739166,0.0,88.0,,0.0,469.590850830078,0.837103664875031,0.0,0.0,0.70710676908493,356.202514648438,0.0,,1.14665949344635,0.0,0.0,163.389038085938,0.0,,4.0,29.4599990844727,1.24013328552246,0.0,,0.221646726131439,0.0,0.0,71.0,0.0,0.233575955033302,0.0,0.0,,0.0 -InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,0.0,149.020004272461,0.0,0.0,2.0,0.0,0.0,3.30902099609375,0.0,6.13445711135864,0.0,0.0,1.65204572677612,4.49827718734741,0.0,1.0,1.0847235918045,3.32192802429199,0.0,0.0,4.8303689956665,2.0,0.0,0.34111151099205,4.28445720672607,1.0,0.0,2.719651222229,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.11703085154295,0.0,0.0,0.0,-0.0255871210247278,5.0,0.0,0.0,-0.0567383207380772,2.25,0.0,0.182574182748795,135.562606811523,0.0,0.0,0.0,4.0,0.0238100159913301,0.333333343267441,1.0,0.0,0.0,0.0,119.192932128906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.5,0.0,18.0,0.0,0.0,103.070640563965,0.40824830532074,0.0,0.0,1.0,42.2271041870117,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,46.25,0.0,0.0,0.0,0.105409257113934,0.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,1.0 -InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,8.18373870849609,0.0,335.915985107422,0.0,0.0,4.39155054092407,31.6977596282959,0.0,0.0,11.1346120834351,3.0,0.0,0.0,334.915985107422,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,12.0,0.0,0.0,1.73205077648163,1.0,0.0,0.0,1.0,0.0,0.031667448580265,0.0,0.0,0.0,-0.0237505864351988,4.0,0.0,0.0,0.00791686214506626,1.33333337306976,0.0,9.41046524047852,848.63427734375,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,0.0,0.0,724.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,9.0,0.0,0.0,494.404205322266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.136082768440247,0.0,0.0,358.010009765625,0.0,0.0,4.0,0.0,0.0,5.56294870376587,0.0,7.77446889877319,0.0,0.0,2.78080558776855,6.66418409347534,0.0,0.0,2.23359227180481,3.80735492706299,0.0,0.0,8.32836818695068,4.0,0.0,0.544331073760986,5.86180734634399,4.0,0.0,4.0,0.544331073760986,3.12589764595032,0.0,0.0,26.0,4.0,0.0,3.02339601516724,2.0,1.0,0.0,1.0,0.942809045314789,0.159664884209633,0.0,0.0,0.942809045314789,-0.0676874592900276,7.0,0.0,0.0,-0.0312090422958136,3.06122446060181,0.0,0.471404522657394,250.831970214844,0.0,0.0,0.0,6.0,0.0148746417835355,0.5,2.0,0.0,0.0,0.0,235.709167480469,1.88988161087036,0.0,0.0,0.00418941816315055,0.0,0.0,0.0,0.0,0.816496610641479,0.5,0.0,0.0,48.0,0.0,0.0,243.230606079102,0.471404522657394,0.0,0.0,4.61880207061768,147.032897949219,0.0,0.0,0.942809045314789,0.0,0.0,115.01490020752,0.0,0.0,0.0,9.22999954223633,0.235702261328697,0.0,0.0,0.272165536880493,0.0,0.0,38.0,0.0,0.544331073760986,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0294627826660872,0.0,0.0,305.019989013672,1.0,0.0,5.0,0.0,0.0,5.43781709671021,0.0,9.54893779754639,0.0,2.38110160827637,2.90403032302856,7.99627590179443,1.0,1.04004192352295,1.6935967206955,4.0,0.0,0.0,8.77074527740479,3.0,0.0,0.803216159343719,6.40577745437622,2.0,0.0,5.66418409347534,0.360235095024109,3.77005553245544,0.0,0.0,28.0,4.66418409347534,0.173800349235535,2.88962864875793,0.0,1.0,0.101631566882133,1.0,1.38502776622772,0.270854264497757,0.0,0.0,0.80258584022522,-0.165358111262321,8.0,0.433012694120407,0.0,0.0505840703845024,5.14285707473755,0.0,0.0833333358168602,246.400985717773,0.0,0.0,0.288675129413605,7.19999980926514,-0.0157024636864662,0.5,2.0,0.0,0.0,0.0,227.785949707031,0.16666667163372,0.0,0.0,-0.00452743517234921,0.0,0.0,0.0,0.5,0.40824830532074,0.0,2.24957680702209,0.0,79.0,0.0,0.0,211.758987426758,0.288675129413605,0.0,0.0,0.894427180290222,157.102966308594,0.0,0.0,0.20412415266037,0.0,0.0,118.581977844238,3.0,0.0,0.0,26.2999992370605,0.144337564706802,0.0,0.0,0.0589255653321743,0.0,0.0,65.0,0.0,0.0416666679084301,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.290794104337692,0.0,0.0657229274511337,768.02001953125,1.0,0.0,10.0,0.0464731268584728,0.0,7.84359455108643,0.0,13.5489377975464,0.0,8.07365989685059,5.02110719680786,12.9962759017944,1.0,5.1481785774231,3.49987840652466,4.58496236801147,0.0,0.0,16.1028366088867,1.0,0.0,2.34820222854614,8.81155490875244,1.0,0.117851130664349,10.9962759017944,1.58463072776794,5.8256983757019,0.0,0.201184466481209,52.0,8.66418361663818,0.894559383392334,4.63358497619629,1.0,1.0,0.503421604633331,0.800000011920929,3.26934242248535,0.2642782330513,0.142258897423744,0.317145675420761,2.4469358921051,-0.152339711785316,10.0833330154419,1.47309613227844,0.0,0.0612950883805752,5.61224508285522,0.0,0.176776692271233,538.637634277344,0.0,0.0,0.779862940311432,4.0,-0.0332842506468296,0.444444447755814,8.0,0.0,0.0,0.0,562.342590332031,0.0,0.0,0.0,-0.00712899630889297,0.521553039550781,0.0,0.0,0.5,0.492799282073975,0.5,1.9876092672348,0.0,241.0,0.0,0.0,640.880310058594,0.777317047119141,0.0,0.0,0.288675129413605,458.829498291016,0.0,0.0,1.12671315670013,0.0,0.0,370.085113525391,7.0,0.0,0.0,26.2999992370605,0.904447615146637,0.0,0.0,0.301279574632645,0.0,0.0589255653321743,166.0,0.0,0.404799103736877,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.245989620685577,0.0,0.0277777779847383,907.02001953125,,0.0,14.0,0.027377737686038,0.0,8.83053398132324,,15.1344566345215,0.0,11.0447807312012,5.30994844436646,14.8303689956665,0.0,6.27247476577759,3.47815752029419,4.80735492706299,0.0,2.0,17.3286457061768,2.0,0.0,2.14671945571899,10.2257680892944,1.0,0.0,15.3286466598511,1.28291130065918,6.8256983757019,,0.0833333358168602,60.0,10.8303689956665,0.800253391265869,5.32878637313843,0.0,,0.359622985124588,0.833333313465118,3.85135436058044,0.190796107053757,0.142258897423744,0.191149234771729,2.65435647964478,-0.086595855653286,12.0714282989502,2.11682486534119,,-0.0108060631901026,7.3125,0.0,0.164266422390938,687.497192382812,0.0,0.0,1.1727306842804,5.48096895217896,-0.00032032627495937,0.454545468091965,10.0,,,0.0,716.25244140625,0.0,0.0,0.0,-0.0396548807621002,0.644144058227539,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.04400444030762,0.0,385.0,,0.0,812.500793457031,0.841260969638824,0.0,0.0,0.239045724272728,700.07470703125,0.0,,0.95495480298996,0.0,0.0,499.203460693359,5.0,,4.0,35.25,1.23672640323639,0.0,,0.237791046500206,0.0,0.0,233.0,0.0,0.239170983433723,0.0,,,1.0 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.426437556743622,0.0,0.0684653222560883,233.020004272461,0.0,0.0,7.0,0.0684653222560883,0.0,5.35546207427979,0.0,9.13445663452148,0.0,0.0,2.60546183586121,8.99655437469482,0.0,0.0,1.87447988986969,4.0,0.0,3.0,13.0482978820801,4.0,0.0,1.13545978069305,6.14626455307007,3.0,0.0962250456213951,7.49827718734741,0.63312691450119,3.69837737083435,0.0,0.288675129413605,38.0,2.0,0.243863373994827,3.5311439037323,0.0,0.0,0.0228217728435993,0.333333343267441,2.51971244812012,0.220897287130356,0.288675129413605,0.0,1.83019411563873,-0.134950071573257,6125.0,0.849515795707703,0.0,0.0118523733690381,2.08264470100403,0.0,0.30515256524086,290.896331787109,0.0,0.0,0.0962250456213951,1.25,0.00971398036926985,0.25,2.0,0.0,0.0,0.0,312.454345703125,0.825481832027435,0.0,0.0,0.00293508288450539,0.0,0.0,0.0456435456871986,0.0,0.760079681873322,1.88988161087036,0.0,0.0,59.0,0.0,0.0,406.178344726562,1.41023671627045,0.0,0.0,4.73470640182495,231.694305419922,0.0,0.0,1.74368977546692,0.16666667163372,0.0,54.8212890625,0.0,0.0,0.0,26.0300006866455,1.61931610107422,0.0,1.0,0.503372371196747,0.0,0.0228217728435993,51.0,0.0,0.510548532009125,0.0,1.0,0.0,0.0 -InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,2.93491411209106,0.0,0.0962250456213951,989.02001953125,1.0,0.0,33.0,0.0645820200443268,0.0,11.2396583557129,,26.4248828887939,0.0,26.958890914917,7.01278305053711,29.1717700958252,0.0,15.8594980239868,5.30889177322388,5.32192802429199,0.0,3.0,40.4693145751953,0.0,0.0,4.12957859039307,13.8386526107788,0.0,0.0,44.4655914306641,3.02958607673645,9.81551551818848,0.0,0.306186228990555,104.0,39.7290725708008,2.12173843383789,8.37082672119141,0.0,0.0,1.11537158489227,1.0,7.4544734954834,0.118118911981583,0.153093114495277,0.69855123758316,6.17379140853882,-0.0142356837168336,14.9173555374146,5.00382280349731,0.0,-0.0359519273042679,6.84000015258789,0.0,0.624971270561218,1247.37170410156,0.0,0.0,2.73919892311096,3.12244892120361,-0.00901790522038937,0.5,18.0,0.0,0.0,0.0342497900128365,1464.16076660156,0.0,0.0,0.0,7.04304111422971e-05,2.07395315170288,0.0,0.220893666148186,0.0,1.02923774719238,1.5,0.0,0.0,730.0,0.0,0.0342497900128365,2039.94165039062,3.36784696578979,0.0962250456213951,0.0,0.0,2194.0341796875,0.0,0.0,5.95037889480591,0.644337594509125,0.0,2042.57165527344,0.0,0.0,15.0,26.8799991607666,8.62758731842041,0.144337564706802,0.0,1.62526738643646,0.0,0.0,270.0,0.0,2.43876361846924,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.359788745641708,1.0,0.0277777779847383,397.029998779297,,0.0,14.0,0.0299263969063759,0.0,6.91035461425781,,13.9089260101318,0.0,3.83851957321167,3.76407265663147,13.1624612808228,1.0,7.73231601715088,2.34247875213623,4.58496236801147,0.0,2.0,17.1031150817871,2.0,0.0,1.42181777954102,8.97469139099121,1.0,0.0,15.9928302764893,0.83363002538681,5.73638200759888,,0.0833333358168602,54.0,11.8266448974609,0.517934501171112,4.78591108322144,0.0,,0.210588991641998,1.0,3.60926818847656,0.293641000986099,0.131445854902267,0.0745145007967949,2.54594278335571,-0.176302328705788,10.0833330154419,1.79513692855835,,0.0680973082780838,4.88888883590698,0.0,0.221225038170815,554.621887207031,0.0,0.0,1.08662402629852,3.11418676376343,-0.0145328585058451,0.5,5.0,,,0.0,599.886474609375,0.0,0.0,0.0,-0.0119775738567114,0.424757897853851,0.0,0.0138888889923692,0.5,0.6910440325737,1.31037068367004,1.28268933296204,0.0,211.0,,0.0,737.0263671875,1.42846834659576,0.0,0.0,0.685006737709045,642.913269042969,0.0,,1.72322940826416,0.117851130664349,0.0,414.201385498047,1.0,,4.0,52.3199996948242,2.0198929309845,0.0,,0.352952837944031,,0.0,140.0,0.0,0.357405811548233,1.0,,,1.0 -InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.138951525092125,0.0,0.0320750139653683,310.019989013672,,0.0,9.0,0.0130945695564151,0.0,5.65642690658569,,11.5489377975464,0.0,8.36400413513184,3.2197105884552,10.9962759017944,0.0,3.79983568191528,1.88512098789215,4.32192802429199,0.0,1.0,12.3283681869507,2.0,0.0,1.10322093963623,7.23420429229736,0.0,0.0,10.4386529922485,0.680214941501617,4.93185186386108,,0.102062076330185,42.0,6.66418409347534,0.414112567901611,3.64626431465149,0.0,,0.127976894378662,0.75,2.69067072868347,0.265333712100983,0.0721687823534012,0.0587671883404255,1.96861410140991,-0.10522285848856,8.10000038146973,1.51341998577118,,-0.113776929676533,4.76033067703247,0.0,0.0680413842201233,410.590240478516,0.0,0.0,0.637136876583099,3.11111116409302,0.110775224864483,0.428571432828903,6.0,,,0.0,430.084625244141,0.0,0.0,0.0,-0.0114582069218159,0.348461717367172,0.0,0.0,0.333333343267441,0.20412415266037,0.0,0.0,0.0,133.0,,0.0,482.756378173828,0.433012694120407,0.0,0.0,0.0,381.728149414062,0.0,,0.61237245798111,0.0,0.0,228.256210327148,2.0,,5.0,29.4599990844727,0.679412364959717,0.0,,0.126679942011833,0.0,0.0,107.0,0.0,0.157617628574371,0.0,0.0,,0.0 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,29.0300006866455,0.0,0.0,2.0,0.0,0.0,4.68613719940186,0.0,28.1382598876953,0.0,0.0,2.51933932304382,9.85521221160889,0.0,1.0,2.13103771209717,3.32192802429199,0.0,0.0,17.5679664611816,2.0,0.0,1.04978132247925,4.28445720672607,0.0,0.0,17.4255065917969,0.0,2.27005553245544,3.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.152642473578453,0.0,0.0,0.0,-0.0496864542365074,5.0,0.0,0.0,-0.0685682073235512,2.25,0.0,0.524890661239624,242.588073730469,0.0,0.0,0.0,4.0,0.0419334247708321,0.333333343267441,0.0,0.0,0.0,0.0,218.266159057617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,18.0,0.0,0.0,180.682388305664,0.40824830532074,0.0,0.0,0.0,68.0624389648438,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.595170080661774,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.56450629234314,1.0,0.0883883461356163,369.010009765625,0.0,0.0,10.0,0.0837226435542107,0.0,5.56009769439697,0.0,9.77446937561035,0.0,7.73231601715088,3.46938872337341,9.33209228515625,0.0,0.0,2.73658227920532,4.16992521286011,0.0,0.0,12.9962759017944,0.0,3.96540641784668,1.94938743114471,6.74264049530029,0.0,0.0,10.9962759017944,1.28100478649139,4.26776695251465,0.0,0.0883883461356163,42.0,4.33209180831909,0.869195580482483,3.72487378120422,0.0,0.0,0.239614069461823,0.666666686534882,2.91421365737915,0.084070049226284,0.150888353586197,0.0510310381650925,1.75888347625732,-0.0306271184235811,7.11111116409302,1.20710682868958,0.0,-0.0111814392730594,2.72222232818604,0.0,0.394917279481888,434.492340087891,0.0,0.0,0.478553384542465,1.70414197444916,-6.87151405145414e-05,0.400000005960464,5.0,0.0,0.0,0.0559016987681389,472.402465820312,0.0,0.0,0.0,-0.000154715919052251,125.0,0.0,0.0,0.0,0.926776707172394,0.0,2.00414514541626,0.0,84.0,0.0,0.0,596.106140136719,1.63388347625732,0.176776692271233,0.0,0.0,438.415893554688,1.0,0.0,1.92049515247345,0.0,0.5,151.304702758789,5.0,0.0,0.0,20.2299995422363,1.38388347625732,0.0,0.0,0.61014986038208,0.0,0.0,67.0,0.0,0.712205648422241,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.622879862785339,0.0,0.0320750139653683,628.030029296875,,0.0,15.0,0.0143443830311298,0.0,7.55681943893433,,14.9089260101318,0.0,12.5379114151001,4.39920139312744,14.1627397537231,0.0,4.58575630187988,2.76981091499329,4.70043992996216,0.0,1.0,16.3289241790771,4.0,0.0,1.86117649078369,9.51866149902344,0.0,0.0,16.439302444458,1.25023627281189,6.380539894104,,0.102062076330185,56.0,15.494553565979,0.728397846221924,4.73551988601685,0.0,,0.274055242538452,0.75,3.6354284286499,0.27596241235733,0.0589255653321743,0.128752455115318,2.96289491653442,-0.116349048912525,11.0769233703613,2.20578551292419,0.0,-0.139191865921021,6.45333337783813,0.0,0.186338990926743,673.212768554688,0.0,0.16666667163372,1.06692659854889,3.70370364189148,0.190722957253456,0.428571432828903,6.0,,0.0,0.0,731.050354003906,0.0,0.0,0.0,-0.0195168238133192,0.569035589694977,0.0,0.0372678004205227,0.0,0.333333343267441,0.0,0.0,0.0,260.0,,0.0,879.412658691406,0.942809045314789,0.0,0.0,0.0,837.394653320312,0.0,,1.56903564929962,0.0833333358168602,0.0,656.775146484375,4.0,1.0,5.0,43.7000007629395,1.96302914619446,0.0,0.0,0.47868886590004,0.0,0.0,140.0,0.0,0.654509484767914,0.0,0.0,,0.0 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.542579114437103,2.0,0.0277777779847383,486.0,,0.0,11.0,0.039283711463213,0.0,6.72361469268799,,10.0,0.0,6.60350227355957,3.94268751144409,10.0,0.0,7.41257619857788,2.52705764770508,4.32192802429199,0.0,2.0,12.0,2.0,0.0,1.8078898191452,7.39734125137329,2.0,0.0,11.0,1.06949031352997,4.86370325088501,,0.0833333358168602,44.0,7.0,0.701020896434784,3.71515321731567,0.0,,0.310875236988068,1.0,3.04611206054688,0.0,0.117851130664349,0.126679942011833,2.14388990402222,0.0,8.10000038146973,1.59341299533844,,0.0,4.0,0.0,0.235702261328697,543.285034179688,0.0,0.0,0.745812296867371,2.28571438789368,0.0,0.5,6.0,,0.0,0.0,579.951843261719,0.16666667163372,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.40824830532074,0.5,3.86195755004883,0.0,121.0,,0.0,694.975219726562,0.932625710964203,0.0,0.0,1.41421353816986,588.495788574219,0.0,,1.22850155830383,0.0,0.0,336.254516601562,2.0,,4.0,0.0,1.35230541229248,0.0,,0.489636152982712,0.0,0.0,90.0,0.0,0.551917433738708,0.0,0.0,,0.0 -InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.31369560956955,0.0,0.0598527938127518,466.029998779297,,0.0,17.0,0.0391895808279514,1.0,8.03779315948486,,16.4944458007812,0.0,10.268575668335,4.60287141799927,17.024450302124,0.0,9.12838077545166,3.05194687843323,4.90689039230347,0.0,3.0,21.6612949371338,0.0,0.0,1.88684296607971,10.5102252960205,0.0,0.0,18.9936656951904,1.129429936409,7.34333658218384,,0.185395404696465,72.0,12.3292036056519,0.733363449573517,6.20728397369385,0.0,,0.247645229101181,1.0,4.84333658218384,0.176250591874123,0.214427679777145,0.115817748010159,3.56500959396362,-0.0195162538439035,11.484375,2.99202513694763,2.0,-0.0604545027017593,5.91499996185303,0.0,0.223606795072556,764.685791015625,0.0,0.0,1.54319143295288,3.81096410751343,-0.010236294940114,0.5,12.0,,0.0,0.0,841.208984375,0.0,0.0,0.0,-0.0554210916161537,0.902411282062531,0.0,0.0,0.0,0.696923434734344,0.793700516223907,0.0,0.0,420.0,,0.0,1033.84521484375,1.2742737531662,0.0,0.0,0.0,872.560852050781,0.0,,1.52986979484558,0.0,0.0,586.196228027344,0.0,,9.0,44.9500007629395,1.92463731765747,0.0,,0.32486554980278,0.0,0.0,246.0,0.0,0.320605665445328,0.0,0.0,,0.0 -InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.784205734729767,1.0,0.0240562614053488,106.029998779297,,0.0,12.0,0.0684433579444885,0.0,6.48543643951416,,26.1999759674072,0.0,2.7494592666626,3.39630460739136,14.2355670928955,1.0,7.30836629867554,2.62732195854187,4.32192802429199,0.0,3.0,21.1390419006348,0.0,0.0,1.65188837051392,7.56047773361206,0.0,0.0,22.4228706359863,1.0501184463501,4.73638200759888,,0.0680413842201233,46.0,22.2123985290527,0.530914962291718,4.06383609771729,0.0,,0.253178983926773,1.0,3.13352584838867,0.217710375785828,0.184195280075073,0.02708875015378,2.33458280563354,-0.0544890984892845,8.10000038146973,1.39430165290833,0.0,-0.00707135815173388,3.40828394889832,0.0,0.435978978872299,580.630432128906,0.0,0.0,0.830066502094269,1.99111115932465,-0.085567444562912,0.5,5.0,,0.0,0.0,639.647766113281,0.0,0.0,0.0,0.0580148696899414,0.144337564706802,1.0,0.0545544736087322,0.0,0.6910440325737,1.65096366405487,0.0,0.0,116.0,,0.0,801.439819335938,1.40924251079559,0.0,0.0,0.0,652.943542480469,0.0,0.0,1.94750583171844,0.117851130664349,0.0,296.342407226562,0.0,0.0,3.0,17.0699996948242,2.06838130950928,0.0,0.0,0.699150860309601,0.0,0.0,84.0,0.0,0.799457132816315,0.0,0.0,,0.0 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.179284289479256,0.0,0.0,305.029998779297,0.0,0.0,4.0,0.0,0.0,6.92717218399048,0.0,23.7854957580566,0.0,2.38110160827637,3.01243877410889,8.45029354095459,0.0,0.0,2.22377610206604,4.0,0.0,0.0,8.11792278289795,2.0,0.0,1.00621938705444,5.69867038726807,2.0,0.0,6.11792278289795,0.495512068271637,3.27005553245544,1.0,0.0,24.0,5.44227266311646,0.358568578958511,2.53607535362244,0.0,0.0,0.0,999.0009765625,1.13502776622772,0.140168607234955,0.0,0.0,0.61237245798111,-0.0810559466481209,10.8888893127441,0.40824830532074,0.0,0.0127998143434525,7.0,0.0,0.31622776389122,305.032531738281,0.0,0.0,0.0,11.25,-0.0405138731002808,0.999000012874603,1.0,0.0,0.0,0.0,274.638977050781,0.5,0.0,0.0,0.0674254223704338,0.0,0.0,0.0,0.0,0.40824830532074,0.0,2.0800838470459,0.0,7000000000.0,0.0,0.0,254.70182800293,0.288675129413605,0.0,0.0,0.0,170.074371337891,0.0,0.0,0.20412415266037,0.0,0.0,115.966453552246,3.0,1.0,0.0,3.24000000953674,0.20412415266037,0.0,0.0,0.223606795072556,0.0,0.0,-884901888.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.492405652999878,1.0,0.0277777779847383,520.02001953125,,0.0,15.0,0.0284601077437401,0.0,7.89691400527954,,14.1344566345215,0.0,8.56995296478271,4.13044548034668,13.8306474685669,1.0,7.17834424972534,2.9811589717865,4.70043992996216,0.0,2.0,16.6644630432129,0.0,0.0,1.77672851085663,9.68179798126221,2.0,0.0,15.6644620895386,1.03397011756897,6.23638200759888,,0.0833333358168602,58.0,11.4982776641846,0.622426211833954,5.16705083847046,0.0,,0.344237178564072,0.800000011920929,3.80014634132385,0.23188816010952,0.107038088142872,0.163856789469719,2.6363730430603,-0.120174773037434,11.0769233703613,1.98319828510284,,-0.00537431705743074,5.671875,2.0,0.394367456436157,708.262084960938,0.0,0.0,1.29445862770081,3.70370364189148,0.0156506579369307,0.444444447755814,5.0,,,0.0,767.863159179688,0.5,0.0,0.0,-0.00751290982589126,0.737459361553192,3.0,0.0745356008410454,0.0,0.70412415266037,0.333333343267441,2.99836802482605,0.0,280.0,,0.0,945.39111328125,1.47345280647278,0.0,0.0,1.26491105556488,846.998413085938,0.0,,1.59906888008118,0.16666667163372,0.0,567.505798339844,0.0,,4.0,20.3099994659424,1.68517112731934,0.0,,0.660003066062927,,0.0,173.0,0.0,0.572937726974487,0.0,,,0.0 -InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,2.23869299888611,0.0,0.0277777779847383,919.070007324219,,1.5,24.0,0.0354266166687012,0.0,12.7901029586792,,39.0037956237793,0.0,4.34811925888062,8.95805168151855,38.0829467773438,0.0,5.46568870544434,7.00996732711792,5.16992521286011,0.0,2.0,44.0612449645996,4.0,0.0,4.91267251968384,13.5960121154785,3.0,0.0,41.9852027893066,3.60228371620178,8.50414943695068,,0.0833333358168602,84.0,38.1596183776855,1.58016502857208,7.53960704803467,0.0,,0.989426374435425,1.0,5.32280158996582,0.502612054347992,0.107038088142872,0.637012660503387,4.29217720031738,-0.361827284097672,16.0555553436279,2.67718195915222,0.0,0.299610018730164,7.55555534362793,0.0,1.30242872238159,1098.20812988281,0.0,0.0,1.81209897994995,5.26748991012573,-0.204563289880753,0.5,6.0,,0.0,0.111803397536278,1206.18225097656,0.355689316987991,0.0,0.0,-0.0339488126337528,1.07488453388214,0.0,0.0589993596076965,0.412740916013718,1.63090085983276,0.333333343267441,3.89898109436035,0.0,661.0,,0.0,1557.90417480469,2.77902126312256,0.176776692271233,0.0,1.19526600837708,1492.72094726562,0.0,,4.1072244644165,0.16666667163372,0.0,1276.9013671875,2.0,,4.0,105.870002746582,4.10325860977173,0.0,,1.96782827377319,0.0,0.0,274.0,0.0,2.76574087142944,0.0,0.0,,0.0 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.328480511903763,0.0,0.0277777779847383,290.029998779297,,0.0,12.0,0.0248451996594667,0.0,6.15104198455811,,12.9089260101318,0.0,3.96540641784668,3.22177743911743,11.9965543746948,1.0,5.02304172515869,2.1477313041687,4.45943164825439,0.0,2.0,16.0482978820801,1.0,0.0,1.16398668289185,8.26758480072021,1.0,0.0,13.8821125030518,0.733024716377258,5.19837713241577,,0.0833333358168602,50.0,10.494553565979,0.436364114284515,4.65136957168579,0.0,,0.130977600812912,1.0,3.06327271461487,0.233823359012604,0.142258897423744,0.0515258498489857,2.34871697425842,-0.101875349879265,9.09090900421143,1.79927670955658,,-0.0443029291927814,4.13265323638916,0.0,0.229099437594414,499.414001464844,0.0,0.200000002980232,0.694305300712585,2.84444451332092,0.0659003406763077,0.5,6.0,,,0.0,540.00927734375,0.0,0.0,0.0,-0.0537486858665943,0.34104311466217,0.0,0.0166666675359011,0.0,0.810617208480835,1.65096366405487,0.80820620059967,0.0,158.0,,0.0,664.541748046875,1.23429620265961,0.0,0.0,1.31037068367004,555.12841796875,0.0,,1.66298806667328,0.117851130664349,0.0,362.627777099609,0.0,,4.0,52.8199996948242,2.23812651634216,0.0,,0.28908109664917,,0.0,101.0,0.0,0.329144209623337,1.0,,,0.0 -InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,2.28084921836853,1.0,0.0125000001862645,817.059997558594,0.0,0.0,29.0,0.0369551926851273,0.5,10.2650566101074,0.0,28.0604515075684,0.0,1.31037068367004,5.77244710922241,18.9987106323242,2.0,4.22385740280151,4.32136821746826,5.08746290206909,0.0,0.0,29.6904029846191,3.0,1.65096366405487,3.25481605529785,12.3449354171753,3.0,0.0,35.9934196472168,2.14066171646118,7.48443508148193,0.0,0.0481125228106976,78.0,38.6536483764648,1.04178655147552,6.53431987762451,1.0,0.0,0.636799693107605,999.0009765625,5.59839677810669,0.345757186412811,0.206136032938957,0.135735049843788,4.94639730453491,-0.207821100950241,17.0,2.32439947128296,2.0,0.177105411887169,6.80529308319092,0.0,0.741279900074005,1152.291015625,0.0,0.25,1.78029310703278,3.0625,-0.282187759876251,0.999000012874603,3.0,0.0,0.0,0.0510310381650925,1327.97204589844,0.655185341835022,0.0,0.0,0.139753714203835,0.470672875642776,0.0,0.247892439365387,0.0,1.35082602500916,2.67269611358643,3.62324571609497,0.0,16000000000.0,0.0,0.0462905988097191,1884.35693359375,3.90695214271545,0.0680413842201233,3.03934264183044,3.44513130187988,2085.41870117188,1.0,0.0,7.42279386520386,0.70412415266037,1.19055080413818,1581.49328613281,3.0,0.0,0.0,100.099998474121,7.93607807159424,0.144337564706802,0.0,1.84601128101349,0.0,0.0,1935228928.0,0.0,2.50292420387268,3.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.961604595184326,0.0,0.0240562614053488,394.049987792969,,0.0,18.0,0.0653127580881119,0.0,9.34147834777832,,30.9199523925781,0.5,1.65096366405487,4.66078186035156,19.0664920806885,0.0,6.4474196434021,3.71904253959656,4.80735492706299,0.0,3.0,28.6062393188477,0.0,0.0,2.27131295204163,10.7151784896851,2.0,0.0,35.3469047546387,1.06239056587219,6.50290775299072,,0.0680413842201233,66.0,19.508487701416,0.713097870349884,6.09064865112305,0.0,,0.335849225521088,1.0,4.54996919631958,0.311662077903748,0.184195280075073,0.168016538023949,2.67107915878296,-0.225514128804207,12.0714282989502,2.12895488739014,1.0,0.166199326515198,5.18559551239014,0.0,0.670190572738647,851.107299804688,0.0,0.0,1.23252642154694,3.59183669090271,-0.125528410077095,0.5,6.0,,0.0,0.0,937.197570800781,0.5,0.0,0.0,0.0186141412705183,0.735593199729919,0.0,0.151864215731621,0.0,1.24456429481506,2.40685200691223,1.12924325466156,0.0,321.0,,0.0,1199.36389160156,2.66405010223389,0.0,0.0,1.8685519695282,1064.66394042969,0.0,0.0,2.31010174751282,0.402368932962418,0.0,714.386352539062,0.0,1.0,3.0,35.8300018310547,3.23732423782349,0.0,0.0,1.16583096981049,0.0,0.0,170.0,0.0,0.832568526268005,1.0,0.0,,0.0 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0510310381650925,0.0,0.0,385.010009765625,1.0,0.0,5.0,0.0,0.0,5.73667526245117,0.0,8.77446937561035,0.0,3.96540641784668,3.26478433609009,7.33209180831909,0.0,1.80720400810242,2.15912199020386,4.0,0.0,0.0,7.66418409347534,2.0,0.0,1.13239216804504,6.40577745437622,2.0,0.0,5.33209180831909,0.623945474624634,3.77005553245544,0.0,0.0,28.0,4.33209180831909,0.301031023263931,2.88962864875793,0.0,0.0,0.176031038165092,1.0,1.38502776622772,0.121041655540466,0.0,0.0,0.80258584022522,-0.0234891343861818,8.0,0.433012694120407,0.0,-0.0351925380527973,5.14285707473755,1.0,0.144337564706802,297.102661132812,0.0,0.0,0.288675129413605,7.19999980926514,-0.00172985868994147,0.5,4.0,0.0,0.0,0.0,277.687622070312,0.16666667163372,0.0,0.0,-0.00010606279829517,0.0,0.0,0.0,0.0,0.40824830532074,0.0,2.95573782920837,0.0,79.0,0.0,0.0,260.008972167969,0.288675129413605,0.0,0.0,0.894427180290222,190.214294433594,0.0,0.0,0.20412415266037,0.0,0.0,139.993743896484,4.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,65.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.186119854450226,0.0,0.0277777779847383,106.040000915527,,0.0,11.0,0.0229216124862432,0.0,4.95107555389404,,13.4109706878662,0.0,3.30192732810974,2.59910464286804,11.8549022674561,0.0,5.65685415267944,1.73352658748627,4.32192802429199,0.0,2.0,15.9345941543579,0.0,0.0,1.03744471073151,7.56047773361206,0.0,0.0,13.8243083953857,0.562807023525238,4.69837713241577,,0.0833333358168602,46.0,8.07633781433105,0.335099339485168,4.26396894454956,0.0,,0.103981830179691,1.0,3.00332260131836,0.151175886392593,0.131445854902267,0.0202860198915005,1.95252978801727,-0.0157660096883774,8.10000038146973,1.44913530349731,0.0,-0.0167743638157845,3.40828394889832,0.0,0.174797475337982,338.637329101562,0.0,0.5,0.919957399368286,2.28571438789368,-0.00121164368465543,0.5,6.0,,0.0,0.0,371.591827392578,0.0,0.0,0.0,-0.0545027777552605,0.19245009124279,0.0,0.0124225998297334,0.0,0.788675129413605,0.333333343267441,0.0,0.0,120.0,,0.0,456.209167480469,1.44868838787079,0.0,0.0,0.0,352.305053710938,0.0,,1.40419375896454,0.16666667163372,0.0,153.523284912109,0.0,,4.0,45.8199996948242,1.49826681613922,0.0,0.0,0.262696802616119,0.0,0.0,88.0,0.0,0.220364063978195,0.0,0.0,,0.0 -InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.533577799797058,3.0,0.0277777779847383,419.010009765625,,0.0,13.0,0.0320750139653683,0.0,6.87234973907471,,11.7744693756104,0.0,4.88359355926514,3.78912019729614,11.3320922851562,1.0,8.04132747650146,2.93921828269958,4.45943164825439,0.0,2.0,14.3320922851562,2.0,0.0,1.73921644687653,8.26758480072021,2.0,0.0,13.6641836166382,0.959478914737701,5.23638200759888,,0.0833333358168602,50.0,8.66418361663818,0.565067112445831,4.43307065963745,1.0,,0.331733167171478,0.75,3.41157078742981,0.130902960896492,0.107038088142872,0.122605517506599,2.26314687728882,-0.0452884621918201,9.09090900421143,1.55943465232849,0.0,-0.0154840378090739,4.13265323638916,0.0,0.481125235557556,576.357177734375,0.0,0.0,1.06115663051605,2.5,-0.00440491642802954,0.428571432828903,4.0,,0.0,0.0,627.252624511719,0.5,0.0,0.0,-0.00026632467051968,0.582466721534729,1.0,0.0962250456213951,0.0,0.70412415266037,1.31037068367004,2.58640933036804,0.0,162.0,,0.0,778.275756835938,1.53323936462402,0.0,0.0,2.78495335578918,660.813903808594,0.0,,1.58155786991119,0.16666667163372,0.0,365.826873779297,0.0,0.0,4.0,17.0699996948242,1.48758697509766,0.0,0.0,0.787289381027222,0.0,0.0,113.0,0.0,0.635294377803802,0.0,0.0,,0.0 -InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,2.23559403419495,0.0,0.0,9.0600004196167,0.0,0.0,12.0,0.0,0.0,8.80336093902588,0.0,56.2765197753906,0.0,0.0,4.15168046951294,20.7104244232178,2.0,0.0,3.80350112915039,4.32192802429199,0.0,0.0,43.0394058227539,0.0,0.0,2.5200629234314,8.309401512146,0.0,0.0,62.2741928100586,0.926330506801605,4.46410179138184,6.0,0.0,42.0,46.6579627990723,0.321428567171097,4.20626735687256,0.0,0.0,0.0,0.666666686534882,2.93247842788696,0.195325762033463,0.0,0.0,1.2142448425293,-0.0433839522302151,10.0,0.444444447755814,0.0,-0.0667404532432556,4.0,2.0,0.926330506801605,849.533142089844,0.0,0.0,0.0,3.11111116409302,-0.00285590719431639,0.400000005960464,0.0,0.0,0.0,0.0,898.04638671875,0.0,0.0,0.0,-0.0309224259108305,0.0,0.0,0.444822877645493,0.0,1.05156683921814,3.96540641784668,0.0,0.0,121.0,0.0,0.0,1062.17541503906,2.42848968505859,0.0,0.0,0.0,919.217224121094,0.0,0.0,2.26581168174744,0.496011286973953,0.0,542.155151367188,0.0,0.0,0.0,0.0,2.60712242126465,0.0,0.0,2.15638256072998,0.0,0.0,70.0,0.0,1.89696860313416,4.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,4.23374700546265,0.0,0.0,842.059997558594,0.0,0.5,15.0,0.0,0.0,12.3679056167603,0.0,39.5826110839844,0.0,2.70865225791931,10.1785268783569,35.3139381408691,0.0,0.0,10.1363344192505,4.80735492706299,0.0,0.0,42.5378799438477,8.0,0.0,7.97686815261841,10.8639612197876,3.0,0.0,35.5415649414062,6.64284229278564,6.6819806098938,0.0,0.0,56.0,32.2320251464844,4.66457080841064,5.12132024765015,0.0,2.0,3.33097386360168,0.800000011920929,3.3409903049469,0.323851048946381,0.0,2.44410824775696,2.56066012382507,-0.247291162610054,14.0,1.24371838569641,0.0,0.179173097014427,8.31999969482422,0.0,2.19089031219482,974.154479980469,0.0,0.0,0.728553414344788,7.03999996185303,-0.112907931208611,0.444444447755814,0.0,2.0,0.0,0.335410207509995,1006.76617431641,0.381571412086487,0.0,0.0,-0.0558276250958443,0.426776707172394,0.0,0.0,0.0,0.926776707172394,0.0,3.74262523651123,0.0,356.0,0.0,0.0,1127.88452148438,1.43566012382507,0.176776692271233,0.0,0.0,1077.31469726562,0.0,0.0,2.31066012382507,0.0,0.0,950.176452636719,5.0,0.0,0.0,110.959999084473,1.73299515247345,0.0,0.0,3.29203581809998,0.0,0.0,180.0,0.0,4.97582483291626,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,4.37629842758179,3.0,0.131094351410866,790.010009765625,0.0,0.0,16.0,0.397825986146927,0.0,7.81402587890625,0.0,11.7744693756104,0.0,3.30192732810974,4.72052669525146,12.6641836166382,0.0,2.82842707633972,4.92969131469727,4.45943164825439,0.5,0.0,21.9925518035889,3.0,4.29827976226807,3.535888671875,8.11288452148438,3.0,0.0,16.6641845703125,2.74410462379456,5.01938533782959,0.0,0.174230858683586,64.0,7.0,1.95548141002655,5.75029182434082,1.0,1.0,1.28845119476318,0.333333343267441,4.18026924133301,0.154349341988564,0.609807968139648,0.31605926156044,3.5172643661499,-0.0509550981223583,7.63888883590698,2.52887463569641,0.0,-0.0452691540122032,2.02500009536743,0.0,1.51357626914978,716.281799316406,0.0,0.0,1.71241521835327,1.11111116409302,0.0132318278774619,0.25,4.0,0.0,0.0,0.219913199543953,853.23583984375,0.944940805435181,0.0,0.0,0.00581775000318885,0.441768229007721,0.0,0.262188702821732,0.0,2.12159109115601,0.0,3.88832259178162,0.0,128.0,0.0,0.0589255653321743,1303.12097167969,3.25685596466064,0.380900830030441,1.15470051765442,1.19055080413818,1003.68017578125,2.0,0.0,5.35204410552979,0.348461717367172,3.46410155296326,359.346008300781,4.0,0.0,0.0,9.22999954223633,6.70903396606445,0.102062076330185,0.0,2.41060328483582,0.0,0.0,82.0,0.0,3.5973014831543,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.725045442581177,0.0,0.0641500279307365,519.02001953125,,0.0,20.0,0.0286887660622597,0.0,8.20631504058838,,16.1344566345215,0.0,16.6514511108398,4.76248216629028,16.8306484222412,0.0,9.06131935119629,3.14650988578796,4.90689039230347,0.0,2.0,21.2182064056396,0.0,0.0,2.17413783073425,10.5102252960205,0.0,0.0,21.3289241790771,1.44797933101654,7.41501474380493,,0.20412415266037,72.0,19.660737991333,0.912133514881134,5.86828327178955,0.0,,0.354088693857193,1.0,4.98206186294556,0.212159603834152,0.117851130664349,0.199995040893555,4.17620515823364,-0.163832396268845,11.484375,3.17931270599365,0.0,0.0865716189146042,5.91499996185303,0.0,0.213620916008949,891.723876953125,0.0,0.0,1.574538230896,2.98224854469299,-0.0127397673204541,0.5,12.0,,0.0,0.0,1008.93151855469,0.0,0.0,0.0,-0.01474279910326,1.08278274536133,1.0,0.0430331490933895,0.0,0.469416111707687,0.5,0.0,0.0,364.0,,0.0,1294.48803710938,1.42053985595703,0.0,0.0,0.0,1241.92736816406,0.0,,2.54259777069092,0.136082768440247,0.0,989.300842285156,0.0,,10.0,20.3099994659424,3.22885179519653,0.0,0.0,0.508158028125763,0.0,0.0,194.0,0.0,0.688711643218994,0.0,0.0,,0.0 -InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,0.0,0.0,1365.01000976562,0.0,0.0,10.0,0.0,0.0,9.35552501678467,0.0,13.3599882125854,0.0,17.1586456298828,6.11535501480103,12.1661853790283,0.0,0.0,3.97065567970276,4.70043992996216,0.0,0.0,11.1661853790283,2.0,0.0,2.55767750740051,9.77817440032959,1.0,0.0,10.1661853790283,1.63177442550659,6.41421365737915,0.0,0.0,46.0,9.16618537902832,1.02883875370026,4.1819806098938,0.0,0.0,0.639110505580902,1.0,2.70710682868958,0.0296331718564034,0.0,0.389419376850128,1.73743689060211,-0.0120891109108925,13.0,1.10355341434479,0.0,-0.00252518872730434,12.0,0.0,0.0,614.430541992188,0.0,0.0,0.691941738128662,12.0,-0.000196016044355929,0.5,10.0,0.0,0.0,0.0,587.484558105469,0.0,0.0,0.0,-6.19201682638959e-06,0.426776707172394,0.0,0.0,0.0,0.0,0.0,2.24067330360413,0.0,364.0,0.0,0.0,544.780700683594,0.0,0.0,0.0,0.0,494.304351806641,0.0,0.0,0.0,0.0,0.0,440.006530761719,11.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,10.2784471511841,3.0,0.126718387007713,2454.02001953125,1.0,0.0,45.0,0.380856037139893,0.0,14.4848537445068,0.0,23.5489387512207,0.0,9.12534141540527,8.92723751068115,24.6641845703125,1.0,16.7050762176514,8.53961753845215,5.45943164825439,0.5,0.0,39.4386520385742,4.0,6.39922857284546,7.06827259063721,16.1209564208984,4.0,0.0,46.9925537109375,5.60057640075684,10.2873649597168,0.0,0.167184934020042,124.0,41.9925537109375,4.08029556274414,10.3335494995117,3.0,0.0,2.96027112007141,1.0,8.98092079162598,0.194334834814072,0.492719799280167,2.09733986854553,7.22001552581787,-0.0968556776642799,16.84375,5.74754571914673,0.0,0.0181352011859417,5.81717443466187,2.0,2.07258558273315,1961.06262207031,0.0,0.5,4.27081966400146,2.60631012916565,-0.00550732528790832,0.5,6.0,0.0,0.0,0.219913199543953,2405.86889648438,1.06624269485474,0.0,0.0,-0.0188785586506128,3.32086515426636,2.0,0.733939111232758,0.0,2.56078720092773,4.77054214477539,7.41192483901978,0.0,943.0,0.0,0.138051629066467,3721.16259765625,6.67987442016602,0.235702261328697,4.79417181015015,6.50168895721436,4108.52294921875,2.0,0.0,10.3507375717163,1.25924348831177,2.30940103530884,3375.8896484375,6.0,0.0,0.0,37.2999992370605,14.9735403060913,0.249296993017197,0.0,4.8248929977417,0.0,0.0,354.0,2.0,7.69778823852539,3.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.320374995470047,1.0,0.0215165745466948,328.010009765625,0.0,0.0,9.0,0.0367310903966427,0.0,5.88637113571167,0.0,9.35998821258545,0.0,2.94168281555176,3.24182462692261,9.33237075805664,0.0,5.18735837936401,2.16138195991516,4.16992521286011,0.0,2.0,11.498556137085,3.0,0.0,1.38086748123169,6.69023466110229,2.0,0.0,9.33237075805664,0.70757257938385,4.3256983757019,0.0,0.0833333358168602,40.0,4.16618537902832,0.476322621107101,3.53414583206177,0.0,0.0,0.230735912919044,1.0,2.7127788066864,0.0622902475297451,0.142258897423744,0.0304290316998959,1.73736357688904,-0.0311148185282946,7.11111116409302,1.37377345561981,0.0,-0.0041084922850132,3.23966932296753,0.0,0.246950581669807,437.052001953125,0.0,0.0,0.686886727809906,2.0,0.00362364947795868,0.5,4.0,0.0,0.0,0.0,462.018280029297,0.16666667163372,0.0,0.0,0.000423306511947885,0.117851130664349,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.91253972053528,0.0,90.0,0.0,0.0,550.716979980469,0.901047587394714,0.0,0.0,1.59054148197174,423.47314453125,0.0,0.0,0.937443673610687,0.0,0.0,174.719146728516,1.0,0.0,3.0,12.8900003433228,1.06903564929962,0.0,1.0,0.387668341398239,0.0,0.0,77.0,0.0,0.32911679148674,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,109.019996643066,0.0,0.0,0.0,0.0,0.0,3.02456378936768,0.0,4.71997594833374,0.0,0.0,1.15262603759766,3.69235849380493,0.0,0.0,0.963611364364624,3.0,0.0,0.0,3.33237051963806,0.0,0.0,0.0,3.5773503780365,2.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,12.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,1.0,0.0,0.0596734099090099,0.0,0.0,0.0,-0.0337235257029533,4.0,0.0,0.0,0.0038868214469403,1.33333337306976,0.0,0.258198887109756,103.269302368164,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,0.0,0.0,84.2656784057617,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,1.0,9.0,0.0,0.0,68.8070449829102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,29.2600002288818,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.71161824464798,2.0,0.0,535.010009765625,0.0,0.0,9.0,0.0,0.0,7.01612758636475,0.0,10.7744693756104,0.0,1.65096366405487,3.67878413200378,9.33209228515625,0.0,1.5,3.3507137298584,4.32192802429199,0.0,0.0,12.9962759017944,3.0,2.38110160827637,1.51944065093994,8.19867038726807,3.0,0.0,9.66418361663818,0.64190000295639,4.47716236114502,0.0,0.0,42.0,6.33209180831909,0.603778839111328,4.45028877258301,1.0,0.0,0.0833333358168602,1.0,2.35557126998901,0.0844341218471527,0.0,0.0,0.856189012527466,-0.0301464945077896,10.0,0.883536458015442,0.0,-0.0126842586323619,4.0,0.0,0.933999180793762,459.172515869141,0.0,0.0,0.20412415266037,5.53086423873901,0.000686282524839044,0.5,2.0,0.0,0.0,0.079056940972805,467.463012695312,1.43247032165527,0.0,0.0,-7.02377146808431e-05,0.0,0.0,0.0,0.0,1.61535501480103,0.0,4.49915361404419,0.0,131.0,0.0,0.0,549.5869140625,1.74578189849854,0.25,0.333333343267441,1.89148318767548,396.225341796875,1.0,0.0,1.27312934398651,0.0,1.68179285526276,276.602081298828,2.0,0.0,0.0,20.2299995422363,1.39384686946869,0.0,0.0,0.793635547161102,0.0,0.0,83.0,0.0,0.519319832324982,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.414672315120697,2.0,0.0277777779847383,268.0,,0.0,8.0,0.0555555559694767,0.0,5.30940103530884,,8.0,0.0,3.96540641784668,2.8273503780365,8.0,0.0,4.29827976226807,2.08425903320312,4.0,0.0,2.0,10.0,2.0,0.0,1.42556965351105,5.98312759399414,2.0,0.0,8.0,0.662677943706512,3.80453038215637,,0.0833333358168602,36.0,2.0,0.374002814292908,3.23902487754822,0.0,,0.111111111938953,0.333333343267441,2.54033637046814,0.0,0.16666667163372,0.0277777779847383,1.50166130065918,0.0,6125.0,1.02437734603882,,0.0,2.51999998092651,0.0,0.288675129413605,399.649078369141,0.0,0.0,0.333333343267441,1.48760330677032,0.0,0.25,4.0,,,0.0,423.440002441406,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,0.0,0.0833333358168602,0.0,0.471404522657394,1.0,2.74635624885559,0.0,60.0,,0.0,508.863311767578,1.13807117938995,0.0,0.0,2.82842707633972,366.935913085938,0.0,,1.04044008255005,0.16666667163372,0.0,81.6880569458008,0.0,,4.0,0.0,1.13807117938995,0.0,,0.622008442878723,,0.0,54.0,0.0,0.455341815948486,0.0,,,0.0 -InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.05126786231995,0.0,0.0641500279307365,443.019989013672,,0.0,18.0,0.0556251294910908,0.0,8.04886054992676,,20.9022216796875,0.0,13.9952611923218,5.04247331619263,20.8959693908691,0.0,8.07939052581787,3.72672653198242,4.80735492706299,0.0,2.0,26.3433246612549,0.0,0.0,2.70170378684998,9.80311870574951,0.0,0.0,26.0075092315674,1.83167719841003,6.87700986862183,,0.20412415266037,68.0,18.6679382324219,1.21447062492371,5.65529680252075,0.0,,0.575298309326172,1.0,4.78679990768433,0.0814065262675285,0.117851130664349,0.32354336977005,3.70480060577393,0.00054282828932628,10.5155553817749,2.8459792137146,0.0,-0.0318547785282135,5.18559551239014,0.0,0.377535700798035,1068.56359863281,0.0,0.0,1.33883595466614,2.75,-0.00951485335826874,0.5,12.0,,0.0,0.0,1207.08374023438,0.0,0.0,0.0,2.80936383205699e-05,0.916116058826447,0.0,0.0589993596076965,0.0,0.52578341960907,0.5,0.0,0.0,307.0,,0.0,1542.42736816406,1.54151904582977,0.0,0.0,0.0,1419.36779785156,0.0,0.0,2.28553605079651,0.19245009124279,0.0,1030.66931152344,0.0,0.0,10.0,36.2799987792969,2.983478307724,0.0,0.0,0.800647616386414,0.0,0.0,183.0,0.0,0.995038092136383,0.0,0.0,,0.0 -InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.432879477739334,1.0,0.0277777779847383,374.019989013672,,0.0,13.0,0.0284601077437401,0.0,6.74221324920654,,12.1344566345215,0.0,4.88359355926514,3.46377849578857,11.8306474685669,1.0,6.59753942489624,2.60381054878235,4.45943164825439,0.0,2.0,14.6644620895386,0.0,0.0,1.5455687046051,8.26758480072021,2.0,0.0,13.9965543746948,0.85103166103363,5.23638200759888,,0.0833333358168602,50.0,8.8303689956665,0.496643424034119,4.43307065963745,0.0,,0.269301474094391,0.75,3.41157078742981,0.22463196516037,0.107038088142872,0.0979213863611221,2.26314687728882,-0.107130214571953,9.09090900421143,1.55943465232849,,-0.00211559399031103,4.13265323638916,0.0,0.394367456436157,559.388549804688,0.0,0.0,1.06115663051605,2.5,0.0062919189222157,0.428571432828903,5.0,,,0.0,608.65576171875,0.5,0.0,0.0,-0.0121038937941194,0.582466721534729,1.0,0.0745356008410454,0.0,0.70412415266037,0.333333343267441,2.58640933036804,0.0,162.0,,0.0,757.048583984375,1.53323936462402,0.0,0.0,1.26491105556488,642.791320800781,0.0,,1.58155786991119,0.16666667163372,0.0,355.121734619141,0.0,,4.0,20.3099994659424,1.48758697509766,0.0,,0.64373117685318,,0.0,113.0,0.0,0.52207362651825,0.0,,,0.0 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.06214082241058,2.0,0.114481121301651,373.010009765625,0.0,0.0,19.0,0.135509967803955,0.0,7.02705049514771,0.0,13.7744693756104,0.0,9.71420001983643,4.31294870376587,15.6641836166382,0.0,13.1604700088501,3.0943808555603,4.70043992996216,0.0,0.0,22.3283672332764,0.0,0.0,2.28420662879944,8.67336177825928,0.0,0.0785674229264259,20.3283672332764,1.67476642131805,6.44948959350586,0.0,0.388888895511627,72.0,13.6641836166382,1.14431822299957,5.65248489379883,0.0,0.0,0.572757482528687,0.5,5.09118461608887,0.158970788121223,0.606913268566132,0.342233896255493,4.57416725158691,-0.067572645843029,8.31999969482422,3.82056403160095,0.0,-0.0196494478732347,3.2925169467926,0.0,0.262188702821732,810.416870117188,0.0,0.0,2.41376352310181,1.33333337306976,0.00585023313760757,0.333333343267441,10.0,0.0,0.0,0.0,967.120849609375,0.0,0.0,0.0,0.00170069804880768,1.75953793525696,0.0,0.0548540242016315,0.0,0.605498850345612,4.24264049530029,0.0,0.0,219.0,0.0,0.0,1378.9345703125,1.78323984146118,0.0,0.0,0.0,1187.46081542969,0.0,0.0,3.26907587051392,0.191638320684433,0.0,757.345520019531,0.0,0.0,8.0,13.1400003433228,4.51325750350952,0.0,0.0,0.63502824306488,0.0,0.0255155190825462,144.0,0.0,0.946447789669037,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,226.020004272461,0.0,0.0,0.0,0.0,0.0,5.707106590271,0.0,14.0727415084839,0.0,0.0,2.82842707633972,4.66474103927612,0.0,0.0,4.24264049530029,3.58496260643005,0.0,0.0,6.0,0.0,0.0,0.0,4.5,4.0,0.0,0.0,0.0,2.0,0.0,0.0,20.0,0.0,0.0,3.0,0.0,0.0,0.0,999.0009765625,0.0,0.116607010364532,0.0,0.0,0.0,-0.0932856053113937,9375.0,0.0,0.0,0.0349821038544178,2.22222232818604,0.0,2.82842707633972,198.248840332031,0.0,0.0,0.0,,0.0,0.999000012874603,0.0,0.0,0.0,0.70710676908493,177.553100585938,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5000000000.0,0.0,0.0,200.849411010742,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-589934592.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.8805792927742,0.0,0.0500000007450581,1262.0400390625,0.0,0.0,15.0,0.0707106813788414,0.0,9.12019538879395,0.0,15.4399518966675,0.0,14.3451738357544,5.71386337280273,15.3294820785522,0.0,0.0,3.96773862838745,4.80735492706299,0.0,0.0,17.3294811248779,8.0,0.0,2.82184267044067,10.2257680892944,0.0,0.0,16.0247287750244,1.86629354953766,6.86370325088501,0.0,0.0833333358168602,60.0,13.0523462295532,1.37442660331726,5.17120838165283,0.0,0.0,0.748259603977203,0.833333313465118,3.89817810058594,0.251008808612823,0.117851130664349,0.431649655103683,2.79443311691284,-0.135843008756638,12.0714282989502,2.31893181800842,0.0,-0.06846883893013,7.3125,0.0,0.31622776389122,775.592712402344,0.0909090936183929,0.0,1.35105729103088,4.88888883590698,0.0499100051820278,0.454545468091965,2.0,0.0,0.0,0.0,823.873962402344,0.0,0.333333343267441,0.0,0.0844330415129662,0.819035589694977,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.755928933620453,367.0,0.0,0.0,970.084289550781,0.866025388240814,0.0,0.0,0.0,887.898559570312,0.0,0.0,1.14982986450195,0.0,0.0,665.654907226562,10.0,2.0,0.0,58.5200004577637,1.43560826778412,0.0,0.0,0.670820415019989,0.0,0.0,220.0,0.0,0.832455515861511,0.0,0.0,0.0,2.0 -InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,2.03700923919678,1.0,0.0125000001862645,817.059997558594,1.0,0.0,29.0,0.0267489869147539,0.5,9.44855976104736,0.0,22.7071685791016,0.0,1.31037068367004,5.36419868469238,17.6610164642334,2.0,4.22385740280151,3.95621991157532,5.08746290206909,0.0,0.0,26.570405960083,3.0,1.65096366405487,3.07224202156067,12.3449354171753,3.0,0.0,33.3180313110352,2.00854969024658,7.48443508148193,0.0,0.0481125228106976,78.0,33.7520942687988,0.878888666629791,6.53431987762451,1.0,0.0,0.451658934354782,999.0009765625,5.59839677810669,0.482461780309677,0.206136032938957,0.10938274115324,4.94639730453491,-0.325257003307343,17.0,2.32439947128296,2.0,0.316541910171509,6.80529308319092,0.0,0.659630239009857,959.0341796875,0.0,0.75,1.78029310703278,3.0625,-0.429565012454987,0.999000012874603,3.0,0.0,0.0,0.0510310381650925,1108.70446777344,0.655185341835022,0.0,0.0,0.204774990677834,0.470672875642776,0.0,0.247892439365387,0.0,1.35082602500916,2.67269611358643,3.62324571609497,0.0,16000000000.0,0.0,0.0462905988097191,1572.98266601562,3.90695214271545,0.0680413842201233,3.03934264183044,3.44513130187988,1745.47399902344,1.0,0.0,7.42279386520386,0.70412415266037,1.19055080413818,1301.06066894531,3.0,0.0,0.0,85.0800018310547,7.93607807159424,0.144337564706802,0.0,1.76436161994934,0.0,0.0,1935228928.0,0.0,2.40301728248596,3.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,1.02566778659821,1.0,0.0240562614053488,146.039993286133,,0.0,15.0,0.0665826052427292,0.0,6.94705104827881,,27.559965133667,0.0,2.38110160827637,3.60151720046997,15.4017524719238,1.0,5.3686580657959,2.75966572761536,4.45943164825439,0.0,3.0,23.8586921691895,0.0,0.0,1.8295065164566,8.43072128295898,0.0,0.0,27.7069778442383,1.30049479007721,5.1258978843689,,0.0680413842201233,52.0,35.3612976074219,0.474984616041183,4.70683860778809,0.0,,0.240596994757652,0.666666686534882,3.40286374092102,0.18563586473465,0.175366476178169,0.0500636547803879,3.02167391777039,-0.0450936779379845,9.09090900421143,1.35738360881805,0.0,0.0172138940542936,3.59999990463257,0.0,0.445728540420532,686.434875488281,0.0,0.0,0.740749597549438,1.9753086566925,-0.164401948451996,0.400000005960464,5.0,,0.0,0.0,769.510070800781,0.0,0.0,0.0,0.100588269531727,0.235702261328697,0.0,0.0958071351051331,0.0,0.915848970413208,4.24264049530029,0.0,0.0,144.0,,0.0,1002.55749511719,1.86414384841919,0.0,0.0,0.0,902.379516601562,0.0,0.0,3.48024153709412,0.268245965242386,0.0,525.154418945312,0.0,0.0,3.0,44.0800018310547,3.38205671310425,0.0,0.0,0.84531706571579,0.0,0.0,83.0,0.0,1.25614786148071,1.0,0.0,,0.0 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0806151106953621,1.0,0.0248451996594667,113.019996643066,1.0,0.0,7.0,0.0143443830311298,0.0,4.24221324920654,0.0,9.13445663452148,0.0,4.94145393371582,2.28479218482971,8.66446208953857,1.0,3.49413561820984,1.40420973300934,4.0,0.0,1.0,9.66446208953857,2.0,0.0,0.820497274398804,5.81999111175537,0.0,0.0,7.99655437469482,0.445679992437363,3.9318516254425,0.0,0.102062076330185,34.0,3.88555788993835,0.239010274410248,2.91228413581848,0.0,0.0,0.0489747859537601,0.666666686534882,2.30209517478943,0.199141010642052,0.0721687823534012,0.0117121394723654,1.59538793563843,-0.072491854429245,6125.0,1.10517168045044,0.0,-0.0116695007309318,3.11111116409302,0.0,0.0962250456213951,308.562316894531,0.0,0.0,0.348461717367172,1.79999995231628,-0.065629854798317,0.400000005960464,2.0,0.0,0.0,0.0,325.175720214844,0.0,0.0,0.0,0.0758532956242561,0.144337564706802,1.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,0.0,0.0,364.787506103516,0.492799282073975,0.0,0.0,0.0,251.404815673828,0.0,0.0,0.594861328601837,0.0,0.0,81.5083770751953,0.0,0.0,4.0,29.9599990844727,0.492799282073975,0.0,1.0,0.137872412800789,0.0,0.0,60.0,0.0,0.122014082968235,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.434214740991592,0.0,0.0598527938127518,436.040008544922,,0.0,20.0,0.0368574000895023,0.0,8.36811065673828,,18.6833953857422,0.0,11.3306121826172,4.72905445098877,18.9373016357422,0.0,10.1704950332642,3.16612553596497,5.0,0.0,3.0,25.0993919372559,0.0,0.0,2.02644681930542,11.3804693222046,0.0,0.0,22.989107131958,1.26051509380341,7.75402021408081,,0.185395404696465,78.0,17.1587371826172,0.80852085351944,6.76456069946289,0.0,,0.321238815784454,1.0,5.22563219070435,0.224918261170387,0.179206877946854,0.172450825572014,3.9848473072052,-0.0582946613430977,12.4567470550537,3.10964512825012,0.0,-0.0339781604707241,6.07438039779663,0.0,0.247886165976524,776.751037597656,0.0,0.5,1.85924303531647,3.76923084259033,-0.00473331566900015,0.5,12.0,,0.0,0.0,870.105224609375,0.0,0.0,0.0,-0.0612881742417812,1.21756958961487,0.0,0.0124225998297334,0.333333343267441,0.90824830532074,0.965489387512207,0.0,0.0,489.0,,0.0,1105.35046386719,1.85349261760712,0.0,0.0,0.0,984.257629394531,0.0,1.0,2.2657356262207,0.16666667163372,0.0,720.509521484375,0.0,0.0,9.0,55.0499992370605,2.58970403671265,0.0,0.0,0.415133714675903,0.0,0.0,259.0,0.0,0.450136780738831,0.0,0.0,,0.0 -InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.297540485858917,0.0,0.0641500279307365,420.010009765625,,0.0,14.0,0.0261891391128302,0.0,7.18175077438354,,13.7744693756104,0.0,13.9952611923218,4.22961568832397,14.6641836166382,0.0,8.07939052581787,2.72816705703735,4.70043992996216,0.0,2.0,18.3283672332764,0.0,0.0,1.72211253643036,8.93287467956543,0.0,0.0,15.3283681869507,1.11315596103668,6.44948959350586,,0.20412415266037,62.0,10.6641836166382,0.711324274539948,5.24377393722534,0.0,,0.233821958303452,1.0,4.11615657806396,0.158970788121223,0.144337564706802,0.130945697426796,3.31708836555481,-0.0684593766927719,9.55102062225342,2.63299322128296,0.0,-0.0266360398381948,5.02422142028809,0.0,0.136082768440247,675.89208984375,0.0,0.0,1.23148417472839,3.0,0.010298621840775,0.5,12.0,,0.0,0.0,741.601379394531,0.0,0.0,0.0,0.00460384460166097,0.833333313465118,0.0,0.0,0.0,0.40824830532074,0.5,0.0,0.0,264.0,,0.0,903.987609863281,0.813052535057068,0.0,0.0,0.0,754.658752441406,0.0,0.0,1.27903914451599,0.0,0.0,536.088928222656,0.0,0.0,10.0,9.22999954223633,1.57908487319946,0.0,0.0,0.225176215171814,0.0,0.0,174.0,0.0,0.293217599391937,0.0,0.0,,0.0 -InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,331.0,0.0,0.0,3.0,0.0,0.0,4.8284273147583,0.0,6.0,0.0,3.96540641784668,2.91421365737915,5.0,0.0,0.0,1.70710682868958,3.58496260643005,0.0,0.0,4.0,2.0,0.0,0.95710676908493,4.8284273147583,2.0,0.0,3.0,0.5,2.91421365737915,0.0,0.0,18.0,2.0,0.25,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.0,0.0,0.0,0.5,0.0,6.0,0.25,0.0,0.0,5.0,0.0,0.0,218.281509399414,0.0,0.0,0.0,5.33333349227905,0.0,0.400000005960464,4.0,0.0,0.0,0.0,191.182907104492,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.61440801620483,0.0,35.0,0.0,0.0,151.069259643555,0.0,0.0,0.0,0.0,106.416702270508,0.0,0.0,0.0,0.0,0.0,62.8760070800781,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.716039001941681,2.0,0.0277777779847383,660.039978027344,,0.200000002980232,22.0,0.0277777779847383,0.0,9.35660743713379,,19.0978755950928,0.0,4.75757694244385,5.13541078567505,17.9925518035889,2.0,9.16719913482666,2.98652410507202,5.0,0.0,2.0,23.5414905548096,4.0,0.0,1.91775572299957,11.9662551879883,2.0,0.0,25.3209190368652,1.25680637359619,7.70190715789795,,0.0833333358168602,72.0,26.6492881774902,0.739975929260254,6.14408445358276,0.0,,0.347360581159592,0.800000011920929,4.8246955871582,0.536951541900635,0.0962250456213951,0.168736919760704,3.94007611274719,-0.324329912662506,14.0625,2.69946551322937,0.0,0.171613126993179,7.34999990463257,0.0,0.227670907974243,771.171447753906,0.0,0.200000002980232,1.52689099311829,4.07679986953735,-0.0731874480843544,0.444444447755814,4.0,,0.0,0.0,855.117126464844,0.111111111938953,0.0,0.0,-0.299447894096375,0.939217805862427,0.0,0.0448895953595638,1.26491105556488,0.743570029735565,3.96540641784668,2.58189058303833,0.0,446.0,,0.0,1091.85131835938,1.94548285007477,0.0,0.0,1.83659911155701,1121.61254882812,0.0,0.0,3.19577264785767,0.248005643486977,0.0,968.364685058594,2.0,0.0,4.0,52.5999984741211,4.3730788230896,0.0,0.0,0.505391359329224,0.0,0.0,210.0,0.0,0.676681220531464,2.0,0.0,,0.0 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.300362586975098,1.0,0.0,493.049987792969,0.0,0.0,12.0,0.0,0.333333343267441,8.55198383331299,0.0,20.3966674804688,0.0,0.0,4.66511678695679,16.0557765960693,1.0,0.333333343267441,4.09999752044678,4.58496236801147,0.0,0.0,21.5552196502686,2.0,1.0,2.37295699119568,9.61288452148438,4.0,0.0,16.3555641174316,0.442390441894531,5.51516723632812,0.0,0.0,50.0,12.0512313842773,0.196669667959213,4.92341566085815,0.0,1.0,0.120067939162254,1.0,3.20450711250305,0.290997445583344,0.0,0.0668714940547943,1.30997800827026,-0.213393092155457,12.0,0.719861328601837,2.0,0.0626395270228386,5.61224508285522,0.0,1.64897918701172,637.70361328125,0.0,0.0,0.615999102592468,6.25,0.0446662381291389,0.5,0.0,1.0,0.0,0.353553384542465,651.527893066406,1.37001347541809,0.0,0.0,-0.0251282285898924,0.31856843829155,1.0,0.0,0.5,1.49578189849854,0.0,1.43721640110016,0.0,233.0,0.0,0.0,762.169738769531,1.94990611076355,0.25,0.25,0.961124539375305,582.986389160156,1.0,0.0,1.55556845664978,0.0,2.14913988113403,389.864227294922,0.0,0.0,0.0,79.4800033569336,0.837906002998352,0.0,0.0,1.82388865947723,0.0,0.0,135.0,0.0,1.03849744796753,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.641962587833405,1.0,0.0240562614053488,419.019989013672,,0.25,15.0,0.0436981171369553,0.0,7.04854726791382,,12.5489377975464,0.0,2.38110160827637,3.46876192092896,12.3283681869507,0.0,4.58575630187988,2.28753328323364,4.45943164825439,0.0,3.0,15.3283681869507,1.0,0.0,1.67422485351562,8.26758480072021,3.0,0.0,16.9925518035889,1.03659951686859,5.29122352600098,,0.0680413842201233,50.0,11.4386529922485,0.493026673793793,4.12667608261108,0.0,,0.18955272436142,1.0,3.68572473526001,0.342895776033401,0.164266422390938,0.0749630704522133,2.70473051071167,-0.185802191495895,9.09090900421143,1.62027525901794,,0.00175683433189988,4.13265323638916,0.0,0.242851123213768,530.377807617188,0.0,0.0,0.786432921886444,1.9753086566925,-0.0533788874745369,0.5,5.0,,,0.0,581.922058105469,0.655185341835022,0.0,0.0,0.148372665047646,0.406526267528534,0.0,0.0589255653321743,0.0,0.52578341960907,2.38110160827637,2.43318581581116,0.0,150.0,,0.0,744.264831542969,1.63915002346039,0.0,0.0,3.80744242668152,696.878234863281,0.0,,2.42161870002747,0.19245009124279,0.0,385.235687255859,0.0,,3.0,18.4599990844727,2.66466617584229,0.0,,0.609068870544434,,0.0,97.0,0.0,0.751061797142029,0.0,,,0.0 -InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,0.0,139.020004272461,1.0,0.0,3.0,0.0,0.0,4.02360343933105,0.0,7.54893827438354,0.0,0.0,1.90403020381927,5.99627590179443,1.0,0.5,0.924594342708588,3.58496260643005,0.0,0.0,6.77074480056763,3.0,0.0,0.347600698471069,4.99156379699707,2.0,0.0,3.33209204673767,0.203263133764267,2.77005553245544,0.0,0.0,20.0,2.33209204673767,0.0,2.18252205848694,0.0,1.0,0.0,1.0,0.866025388240814,0.27106586098671,0.0,0.0,0.577350258827209,-0.165058046579361,6.0,0.0,0.0,0.0493601150810719,3.20000004768372,0.0,0.0833333358168602,142.036056518555,0.0,0.0,0.0,5.33333349227905,-0.0141551475971937,0.5,0.0,0.0,0.0,0.0,125.86506652832,0.25,0.0,0.0,-0.00567985139787197,0.0,0.0,0.0,0.5,0.40824830532074,0.0,1.15470051765442,0.0,32.0,0.0,0.0,114.635986328125,0.288675129413605,0.0,0.0,1.15470051765442,68.9364852905273,0.0,0.0,0.288675129413605,0.0,0.0,38.3261260986328,1.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,31.0,0.0,0.0589255653321743,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.099380798637867,1.0,0.0248451996594667,154.009994506836,0.0,0.0,5.0,0.0248451996594667,0.0,4.25661468505859,0.0,7.35998821258545,0.0,3.30192732810974,2.26041460037231,7.33237028121948,0.0,2.82842707633972,1.52456390857697,3.80735492706299,0.0,1.0,8.33237075805664,3.0,0.0,0.846987187862396,5.11288404464722,1.0,0.0,5.16618537902832,0.426449745893478,3.3938467502594,0.0,0.102062076330185,30.0,1.16618525981903,0.235137492418289,2.74318218231201,0.0,0.0,0.0496903993189335,0.333333343267441,1.89384686946869,0.0639991909265518,0.102062076330185,0.0,1.30671286582947,-0.0352284871041775,5.14285707473755,0.901047587394714,0.0,0.000512908038217574,2.34375,0.0,0.16666667163372,289.938354492188,0.0,0.0,0.20412415266037,1.5,0.00273645599372685,0.25,2.0,0.0,0.0,0.0,298.767333984375,0.0,0.0,0.0,-2.04728494281881e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.63299322128296,0.0,42.0,0.0,0.0,331.86083984375,0.40824830532074,0.0,0.0,1.0,198.491485595703,0.0,0.0,0.433012694120407,0.0,0.0,33.6608009338379,0.0,0.0,4.0,12.8900003433228,0.40824830532074,0.0,1.0,0.19245009124279,0.0,0.0,45.0,0.0,0.141621857881546,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.273268550634384,0.0,0.0277777779847383,113.019996643066,,0.0,7.0,0.043919637799263,0.0,4.89050817489624,,16.4872226715088,0.0,3.30192732810974,2.61192059516907,10.2838296890259,0.0,5.65685415267944,1.91285252571106,4.0,0.0,2.0,14.5676584243774,0.0,0.0,1.07860255241394,5.98312759399414,0.0,0.0,11.5676584243774,0.56707900762558,3.78769373893738,,0.0833333358168602,36.0,4.28382921218872,0.40332418680191,3.3650438785553,0.0,,0.087839275598526,0.666666686534882,2.30453038215637,0.115915633738041,0.16666667163372,0.0,1.4267463684082,-0.0338088199496269,6125.0,1.30473780632019,,-0.00650707865133882,2.51999998092651,0.0,0.263517826795578,378.673126220703,0.0,0.0,0.333333343267441,1.79999995231628,-0.00430922443047166,0.400000005960464,6.0,,,0.0,402.122009277344,0.0,0.0,0.0,-0.0496840365231037,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,,0.0,472.177490234375,0.816496610641479,0.0,0.0,0.0,311.397521972656,0.0,,0.760079681873322,0.0,0.0,80.1121444702148,0.0,,4.0,20.2299995422363,1.13807117938995,0.0,,0.304284185171127,0.0,0.0,58.0,0.0,0.23998136818409,0.0,0.0,,0.0 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.364411175251007,0.0,0.0641500279307365,469.010009765625,,0.0,14.0,0.0320750139653683,0.0,7.27350282669067,,13.3599882125854,0.0,13.9952611923218,4.32136726379395,14.3323707580566,0.0,8.07939052581787,2.85705089569092,4.70043992996216,0.0,2.0,17.6647415161133,0.0,0.0,1.83625328540802,8.93287467956543,0.0,0.0,14.664740562439,1.20963907241821,6.44948959350586,,0.20412415266037,62.0,10.3323707580566,0.78468644618988,5.24377393722534,0.0,,0.286372244358063,1.0,4.11615657806396,0.0605813190340996,0.144337564706802,0.160375073552132,3.31708836555481,-0.0269705187529325,9.55102062225342,2.63299322128296,0.0,-0.00903643202036619,5.02422142028809,0.0,0.16666667163372,739.75537109375,0.0,0.0,1.23148417472839,3.0,0.00390532868914306,0.5,12.0,,0.0,0.0,814.43408203125,0.0,0.0,0.0,0.00158346409443766,0.833333313465118,0.0,0.0,0.0,0.40824830532074,0.5,0.0,0.0,264.0,,0.0,995.543273925781,0.813052535057068,0.0,0.0,0.0,833.965148925781,0.0,0.0,1.27903914451599,0.0,0.0,588.9658203125,0.0,0.0,10.0,12.0299997329712,1.57908487319946,0.0,0.0,0.27578341960907,1.0,0.0,174.0,0.0,0.359116762876511,0.0,0.0,,0.0 -InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,0.0,0.0,294.010009765625,0.0,0.0,3.0,0.0,0.0,4.78445720672607,0.0,6.35998821258545,0.0,0.0,2.26180171966553,5.16618537902832,0.0,0.0,2.76478433609009,3.58496260643005,0.0,0.0,7.16618537902832,4.0,1.0,0.61237245798111,5.207106590271,3.0,0.0,3.4985556602478,0.0,2.56066012382507,0.0,0.0,24.0,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.5,1.06066012382507,0.0295112244784832,0.0,0.0,0.0,-0.0123355714604259,6.0,0.0,0.0,-0.0018344153650105,1.63265311717987,0.0,1.56066012382507,248.885238647461,0.0,0.0,0.0,5.33333349227905,-0.000585625995881855,0.333333343267441,0.0,0.0,0.0,0.353553384542465,239.039886474609,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,1.5,0.0,28.0,0.0,0.0,274.588073730469,1.06066012382507,0.353553384542465,0.0,0.0,91.9649047851562,1.0,0.0,0.353553384542465,0.0,3.0,0.0,1.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.61237245798111,0.0,0.0,24.0,0.0,0.20412415266037,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,1.0,0.0277777779847383,115.040000915527,,0.0,12.0,0.0138888889923692,0.0,4.66486310958862,,15.9871921539307,0.0,3.96540641784668,2.50508117675781,10.9962759017944,1.0,5.55315780639648,1.58139872550964,4.45943164825439,0.0,2.0,15.1028366088867,0.0,0.0,0.939471364021301,7.56047773361206,0.0,0.0,14.3246440887451,0.526366531848907,4.71521425247192,,0.0833333358168602,46.0,11.2093982696533,0.295303374528885,4.16961240768433,0.0,,0.0721198245882988,999.0009765625,3.03412985801697,0.359296292066574,0.131445854902267,0.0237628296017647,2.33534574508667,-0.113232351839542,11.0,1.34171581268311,,0.0085165724158287,4.79289960861206,0.0,0.1178123280406,400.765594482422,0.0,0.944940805435181,0.565641164779663,2.84444451332092,-0.186019986867905,0.999000012874603,5.0,,,0.0,440.647491455078,0.0,0.0,0.0,0.112789168953896,0.240562617778778,0.0,0.0131761571392417,0.0,0.705118358135223,2.38110160827637,0.0,0.0,10000000000.0,,0.0,547.607177734375,1.49826681613922,0.0,0.0,0.0,451.277282714844,0.0,,2.17455840110779,0.232307806611061,0.0,226.817337036133,0.0,,4.0,60.3600006103516,2.13370633125305,0.0,,0.19424507021904,,0.0,-1474836480.0,0.0,0.171847939491272,1.0,,,0.0 -InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,1.37862288951874,0.0,0.0320750139653683,784.059997558594,,0.0,14.0,0.0226804614067078,0.0,10.1857128143311,,25.5856170654297,0.0,6.08364343643188,5.85579395294189,26.2224311828613,0.0,3.04182171821594,5.45513010025024,5.0,0.0,1.0,27.6489696502686,0.0,0.0,2.35660624504089,12.8199911117554,4.0,0.0,15.3286466598511,1.18511736392975,7.16583204269409,,0.102062076330185,72.0,7.16618537902832,0.679265797138214,7.61517286300659,0.0,,0.281063169240952,999.0009765625,3.89057683944702,0.510316610336304,0.0510310381650925,0.136082768440247,1.96861410140991,-0.459405243396759,16.0,1.3690824508667,0.0,0.290989756584167,6.66666650772095,0.0,1.94461739063263,779.082092285156,0.0,1.5,0.535074770450592,8.81660938262939,-0.0873698890209198,0.999000012874603,6.0,,0.0,0.353553384542465,816.255615234375,0.000134164074552245,0.0,0.0,0.000604273402132094,0.306186228990555,0.0,0.353553384542465,1.5,3.0710232257843,0.0,0.0419208556413651,0.0,60000002048.0,,0.117851130664349,1046.60107421875,2.92254185676575,0.642228543758392,0.0,0.013374806381762,704.123657226562,0.0,,2.45670580863953,0.433012694120407,0.0,347.911804199219,0.0,,5.0,74.8099975585938,2.15055680274963,0.144337564706802,0.0,1.77338039875031,0.0,0.0,-64771104.0,0.0,1.64145445823669,0.0,0.0,,0.0 -InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.993425488471985,1.0,0.0240562614053488,179.029998779297,,0.0,14.0,0.0665826052427292,0.0,7.40808582305908,,27.1999759674072,0.0,1.65096366405487,3.82605147361755,15.2355670928955,0.0,6.83080291748047,3.02399039268494,4.45943164825439,0.0,3.0,23.471134185791,1.0,0.0,1.85823261737823,8.43072128295898,1.0,0.0,24.4228706359863,1.31655657291412,5.10906076431274,,0.0680413842201233,52.0,27.164134979248,0.583172500133514,4.80337953567505,0.0,,0.374105483293533,1.0,3.35415959358215,0.206538558006287,0.175366476178169,0.0475158058106899,2.6792049407959,-0.0352316163480282,9.09090900421143,1.46274888515472,0.0,-0.0288530681282282,3.59999990463257,1.0,0.526876509189606,671.4677734375,0.0,0.0,1.04373681545258,2.21453285217285,-0.0724245682358742,0.5,5.0,,0.0,0.0,745.075927734375,0.0,0.0,0.0,0.0469324067234993,0.196418553590775,0.0,0.0767083391547203,0.0,0.993793487548828,3.14734530448914,0.825481832027435,0.0,150.0,,0.0,961.0703125,1.83847367763519,0.0,0.0,1.70914804935455,830.575073242188,0.0,0.0,2.72335362434387,0.232307806611061,0.0,471.058563232422,0.0,0.0,3.0,17.0699996948242,2.77096581459045,0.0,0.0,0.838507831096649,0.0,0.0,95.0,0.0,1.12839567661285,1.0,0.0,,0.0 -InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.977666139602661,3.0,0.020833333954215,394.010009765625,,0.0,13.0,0.0718169510364532,0.0,6.6019139289856,,10.7744693756104,0.0,0.5,3.3783073425293,10.3320922851562,0.0,5.11154460906982,2.74732422828674,4.32192802429199,0.0,4.0,14.6641836166382,3.0,0.0,1.63539826869965,7.72361469268799,3.0,0.0,14.3283681869507,1.17240214347839,4.60906076431274,,0.0555555559694767,48.0,7.33209180831909,0.454488426446915,4.39026069641113,0.0,,0.257469356060028,0.666666686534882,3.34344482421875,0.0750829502940178,0.222222223877907,0.0186339002102613,2.35571956634521,-0.0243298336863518,8.10000038146973,1.30466866493225,,-0.0111624943092465,2.93877553939819,0.0,0.511243522167206,536.335998535156,0.0,0.0,0.69780433177948,1.75,-0.00203043525107205,0.400000005960464,3.0,,,0.0,590.284484863281,0.75,0.0,0.0,-1.81098748726072e-05,0.111111111938953,0.0,0.0645497217774391,0.0,0.952529728412628,3.53277564048767,2.38110160827637,0.0,110.0,,0.0,774.794738769531,2.00613451004028,0.0,0.0,5.4989185333252,652.351623535156,0.0,,2.69851565361023,0.272165536880493,0.0,303.747253417969,0.0,,2.0,20.2299995422363,3.27736973762512,0.0,,0.760794341564178,0.0,0.0,76.0,0.0,1.05508720874786,0.0,,,0.0 -InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.180004492402077,1.0,0.0248451996594667,184.020004272461,1.0,0.0,9.0,0.0124225998297334,0.0,5.16486310958862,0.0,10.1344566345215,0.0,3.30192732810974,2.71453881263733,9.66446208953857,0.0,4.29827976226807,1.79207491874695,4.16992521286011,0.0,1.0,11.9965543746948,3.0,0.0,1.08684682846069,6.69023466110229,1.0,0.0,9.8303689956665,0.586622178554535,4.30453062057495,0.0,0.102062076330185,40.0,5.8303689956665,0.297068983316422,3.6421070098877,0.0,0.0,0.0854465588927269,0.666666686534882,2.59263896942139,0.185415804386139,0.0589255653321743,0.034988209605217,1.80083346366882,-0.0554684326052666,7.11111116409302,1.25044357776642,0.0,-0.0196351185441017,3.23966932296753,1.0,0.185395404696465,386.113433837891,0.0,0.0,0.451184451580048,2.0,0.00618086475878954,0.400000005960464,2.0,0.0,0.0,0.0,411.942260742188,0.0,0.0,0.0,-0.0728576183319092,0.235702261328697,0.0,0.0340206921100616,0.0,0.5,1.0,1.15470051765442,0.0,88.0,0.0,0.0,488.158538818359,1.04044008255005,0.0,0.0,1.41421353816986,372.231475830078,0.0,0.0,1.05473780632019,0.16666667163372,0.0,170.320755004883,0.0,0.0,4.0,29.9599990844727,1.04044008255005,0.0,1.0,0.331430196762085,0.0,0.0,69.0,0.0,0.274361073970795,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.88656210899353,0.0,0.0240562614053488,328.040008544922,,0.0,16.0,0.0653127580881119,0.0,8.60137176513672,,29.559965133667,0.0,2.14426136016846,4.60340785980225,17.5679378509521,1.0,7.57937431335449,3.29439663887024,4.70043992996216,0.0,3.0,26.1910629272461,1.0,0.0,2.21659779548645,9.84493541717529,1.0,0.0,32.6824417114258,1.07499957084656,6.13022899627686,,0.0680413842201233,60.0,18.1761169433594,0.706988573074341,5.38276815414429,0.0,,0.341370403766632,1.0,4.13940525054932,0.236501023173332,0.184195280075073,0.169737562537193,2.60883259773254,-0.0969726517796516,11.0769233703613,2.00753474235535,1.0,-0.00840288400650024,5.02422142028809,0.0,0.472573101520538,780.319885253906,0.0,0.0,1.16523063182831,3.32409977912903,-0.030395470559597,0.5,7.0,,0.0,0.0,855.311401367188,0.0,0.0,0.0,0.00873399060219526,0.663434386253357,0.0,0.107142858207226,0.0,0.964203774929047,2.40685200691223,1.14297616481781,0.0,262.0,,0.0,1078.45239257812,1.94286894798279,0.0,0.0,0.934275984764099,948.019287109375,0.0,0.0,2.12706422805786,0.16666667163372,0.0,621.462097167969,1.0,0.0,3.0,32.5900001525879,2.76955556869507,0.0,0.0,0.960093557834625,0.0,0.0,155.0,0.0,0.797893106937408,1.0,0.0,,0.0 -InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1.19321978092194,0.0,0.102062076330185,914.010009765625,0.0,0.0,13.0,0.0456435456871986,0.0,7.97431135177612,0.0,11.3599882125854,0.0,8.56995296478271,5.12136459350586,11.498556137085,0.0,4.02643537521362,3.51304459571838,4.45943164825439,0.0,0.0,13.664740562439,4.0,0.0,2.90345525741577,8.10444831848145,2.0,0.0,13.3323707580566,2.18619155883789,5.380539894104,0.0,0.102062076330185,48.0,10.1661853790283,1.36481916904449,3.97466635704041,1.0,0.0,0.532060146331787,1.0,3.36525130271912,0.0899687558412552,0.0589255653321743,0.311673641204834,2.5609130859375,-0.0506680272519588,9.09090900421143,1.58377695083618,0.0,-0.00511300191283226,4.79289960861206,0.0,0.258198887109756,638.489807128906,0.0,0.0,0.686886727809906,2.5,0.00875420309603214,0.5,6.0,0.0,0.0,0.0,685.042663574219,0.25,0.0,0.0,0.001922179129906,0.402368932962418,0.0,0.0645497217774391,0.0,0.333333343267441,0.0,3.93623065948486,0.0,158.0,0.0,0.0,822.881591796875,1.04044008255005,0.0,0.0,0.666666686534882,754.815979003906,0.0,0.0,1.62377345561981,0.0833333358168602,0.0,499.360107421875,7.0,1.0,0.0,3.24000000953674,1.54044008255005,0.0,0.0,0.80592143535614,0.0,0.0,101.0,0.0,1.25776946544647,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.63859963417053,0.0,0.015625,37.060001373291,,0.0,21.0,0.0955731347203255,0.0,9.11668109893799,,51.3382377624512,0.0,0.0,4.55834054946899,22.0907783508301,0.0,0.0,3.80834031105042,4.58496236801147,0.0,6.0,38.1815567016602,0.0,0.0,3.44343066215515,9.46410179138184,0.0,0.0,77.8965454101562,1.72171533107758,5.46410179138184,,0.0370370373129845,60.0,58.8057632446289,0.860857665538788,5.154700756073,0.0,,0.383553832769394,0.25,4.97606754302979,0.343975722789764,0.222222223877907,0.0962037816643715,2.87293410301208,-0.00172899139579386,10.0833330154419,1.65868926048279,,-0.170084491372108,3.3950617313385,0.0,0.764585077762604,991.575927734375,0.0,0.0,0.829344630241394,1.5625,-0.0847692787647247,0.200000002980232,6.0,,,0.0,1146.26867675781,0.0,0.0,0.0,-4.79899244965054e-06,0.222222223877907,0.0,0.384815126657486,0.0,1.15470051765442,9.12546539306641,0.0,0.0,174.0,,0.0,1599.27185058594,3.64273452758789,0.0,0.0,0.0,1551.85754394531,0.0,,4.97606754302979,0.666666686534882,0.0,752.326538085938,0.0,,0.0,20.2299995422363,7.01965713500977,0.0,,2.30384564399719,,0.0,102.0,0.0,2.87501883506775,0.0,,,0.0 -InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.396364331245422,1.0,0.0277777779847383,566.010009765625,,0.0,11.0,0.0356793627142906,0.0,7.00807189941406,,11.3599882125854,0.0,8.56995296478271,4.17070245742798,11.1661853790283,0.0,7.17834424972534,2.845134973526,4.45943164825439,0.0,2.0,13.3323707580566,1.0,0.0,1.79872441291809,8.10444831848145,1.0,0.0,11.3323707580566,1.06520485877991,5.3256983757019,,0.0833333358168602,48.0,7.16618537902832,0.76361358165741,4.26812601089478,0.0,,0.34436047077179,1.0,3.10135436058044,0.0269772820174694,0.142258897423744,0.154744729399681,2.11058974266052,-0.0086592398583889,9.09090900421143,1.79753708839417,,-0.00447222637012601,4.79289960861206,0.0,0.214076176285744,582.018005371094,0.0,0.0,0.891010880470276,3.26530623435974,-0.000343370455084369,0.5,8.0,,,0.0,615.16796875,0.0,0.0,0.0,-1.36019343699445e-05,0.402368932962418,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.05068492889404,0.0,174.0,,0.0,721.422973632812,0.841260969638824,0.0,0.0,0.377964466810226,597.119262695312,0.0,,0.95495480298996,0.0,0.0,365.232666015625,3.0,,4.0,26.0200004577637,1.26661968231201,0.0,,0.33052721619606,0.0,0.0,129.0,0.0,0.35010626912117,0.0,,,1.0 -InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.847014546394348,1.0,0.0240562614053488,251.029998779297,,0.0,14.0,0.0620917864143848,0.0,6.837721824646,,19.8472099304199,0.0,2.70160007476807,3.55096817016602,13.6161994934082,0.0,5.55315780639648,2.53573107719421,4.45943164825439,0.0,3.0,18.7893104553223,1.0,0.0,1.84538280963898,8.26758480072021,1.0,0.0,20.6858596801758,0.967698037624359,5.25321865081787,,0.0680413842201233,50.0,14.2243795394897,0.525134742259979,4.31605911254883,0.0,,0.207572743296623,1.0,3.53498530387878,0.204846724867821,0.184195280075073,0.0749108344316483,2.47043418884277,-0.132701501250267,9.09090900421143,1.68295919895172,,0.0562843233346939,4.13265323638916,0.0,0.353213131427765,610.031677246094,0.0,0.0,0.82509046792984,2.21453285217285,-0.0430477969348431,0.5,5.0,,,0.0,671.35546875,0.0,0.0,0.0,0.049101434648037,0.350158929824829,1.0,0.114106573164463,0.0,0.594819009304047,2.38110160827637,1.15470051765442,0.0,154.0,,0.0,850.2587890625,1.63774406909943,0.0,0.0,1.88988161087036,756.562133789062,0.0,,2.14705300331116,0.232307806611061,0.0,400.731109619141,0.0,,3.0,32.5900001525879,2.6682186126709,0.0,,0.853322386741638,,0.0,101.0,0.0,0.841634333133698,0.0,,,0.0 -InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.738019943237305,1.0,0.020833333954215,494.040008544922,,0.766309440135956,21.0,0.0375436469912529,0.0,8.36504364013672,,17.0978755950928,0.0,1.14471423625946,4.01619529724121,16.3246440887451,1.0,7.30836629867554,2.56699275970459,4.80735492706299,0.0,4.0,20.3246440887451,0.0,0.0,1.86286067962646,10.5520420074463,3.0,0.0,24.7632961273193,1.14493238925934,6.76108026504517,,0.0555555559694767,64.0,22.2056732177734,0.695734143257141,5.14471626281738,0.0,,0.337125092744827,0.75,4.64184045791626,0.661988139152527,0.157134845852852,0.131185322999954,3.54753756523132,-0.310015350580215,12.0714282989502,2.67442488670349,,-0.0561665073037148,5.77777767181396,0.0,0.260110020637512,663.767517089844,0.0,0.0,1.66725814342499,2.75,-0.00671305041760206,0.428571432828903,5.0,,0.0,0.0,747.106079101562,0.504717230796814,0.0,0.0,-0.000739047420211136,0.799125611782074,1.0,0.0335307456552982,0.608220219612122,0.666666686534882,3.30192732810974,2.30937933921814,0.0,295.0,,0.0,989.620971679688,1.99437594413757,0.0,0.0,3.62565040588379,1014.30743408203,0.0,,3.10999798774719,0.16666667163372,0.0,723.641357421875,0.0,,2.0,44.7599983215332,3.90679907798767,0.0,,0.607180893421173,0.0,0.0,152.0,0.0,0.750502824783325,0.0,0.0,,0.0 -InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,0.0,1164.01000976562,0.0,0.0,9.0,0.0,0.0,8.64841842651367,0.0,12.3599882125854,0.0,15.159595489502,5.61535501480103,11.1661853790283,0.0,0.0,3.61710214614868,4.58496236801147,0.0,0.0,10.1661853790283,2.0,0.0,2.30767750740051,9.07106781005859,1.0,0.0,9.16618537902832,1.45499777793884,5.91421365737915,0.0,0.0,42.0,8.16618537902832,0.903838753700256,3.82842707633972,0.0,0.0,0.550722181797028,0.833333313465118,2.45710682868958,0.0296331718564034,0.0,0.326919376850128,1.56066012382507,-0.0120891109108925,12.0,0.978553414344788,0.0,-0.00252518872730434,11.0,0.0,0.0,556.088806152344,0.0,0.0,0.603553414344788,11.1111106872559,-0.000196016044355929,0.454545468091965,9.0,0.0,0.0,0.0,529.158081054688,0.0,0.0,0.0,-6.19201682638959e-06,0.364276707172394,0.0,0.0,0.0,0.0,0.0,2.20812511444092,0.0,286.0,0.0,0.0,486.497344970703,0.0,0.0,0.0,0.0,436.107696533203,0.0,0.0,0.0,0.0,0.0,381.972747802734,10.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,0.0,16.0200004577637,0.0,0.0,2.0,0.0,0.0,2.60153388977051,0.0,5.71997594833374,0.0,2.38110160827637,1.15432035923004,4.33237028121948,0.0,0.0,0.493004471063614,3.32192802429199,0.0,0.0,3.33237051963806,0.0,0.0,0.15811388194561,4.12132024765015,0.0,0.0,2.33237051963806,0.0353553406894207,2.41421365737915,0.0,0.0,14.0,1.35998809337616,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.231628805398941,0.0,0.0,0.353553384542465,-0.00801251549273729,5.0,0.0,0.0,-0.100561283528805,4.0,0.0,0.0,88.4239807128906,0.25,0.0,0.0,4.0,-0.0751581862568855,0.5,1.0,0.0,2.0,0.0,75.6592254638672,0.0,0.0,0.0,0.0679175853729248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,54.120532989502,0.0,0.0,0.0,0.0,29.114709854126,0.0,0.0,0.0,0.0,0.0,10.7764472961426,1.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,1.00915479660034,0.0,0.0,842.059997558594,1.0,0.5,15.0,0.0,0.0,10.8809242248535,0.0,34.2293281555176,0.0,2.70865225791931,7.44073677062988,31.8642425537109,0.0,0.0,5.5915355682373,4.80735492706299,0.0,0.0,35.4026641845703,8.0,0.0,4.09670829772949,10.8639612197876,3.0,0.0,31.5284862518311,3.15254950523376,6.6819806098938,0.0,0.0,56.0,28.2189464569092,2.18748736381531,5.12132024765015,0.0,2.0,1.37570118904114,0.800000011920929,3.3409903049469,0.444515347480774,0.0,0.932046473026276,2.56066012382507,-0.403440684080124,14.0,1.24371838569641,0.0,0.353955000638962,8.31999969482422,0.0,0.456663846969604,744.970886230469,0.0,0.0,0.728553414344788,7.03999996185303,-0.172457680106163,0.444444447755814,0.0,2.0,0.0,0.05592967197299,750.739501953125,0.381571412086487,0.0,0.0,-0.100829318165779,0.426776707172394,0.0,0.0,1.0,0.926776707172394,0.0,3.74262523651123,0.0,356.0,0.0,0.0,807.718505859375,1.43566012382507,0.176776692271233,0.0,0.0,790.220275878906,0.0,0.0,2.31066012382507,0.0,0.0,720.290954589844,5.0,0.0,0.0,95.9400024414062,1.73299515247345,0.0,0.0,0.742693245410919,0.0,0.0,180.0,0.0,1.14154875278473,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.588755190372467,1.0,0.0,457.019989013672,1.0,0.0,8.0,0.0,0.0,6.6399188041687,0.0,10.1344566345215,0.0,0.0,3.18905282020569,8.83064746856689,0.0,1.41421353816986,2.77394127845764,4.16992521286011,0.0,0.0,10.8303689956665,3.0,0.0,1.33299338817596,7.43915748596191,4.0,0.0,8.99655437469482,0.676277458667755,4.03658103942871,0.0,0.0,36.0,6.719651222229,0.257109791040421,3.85084986686707,1.0,0.0,0.0,0.666666686534882,1.98126077651978,0.217788726091385,0.0,0.0,1.0157356262207,-0.0859978199005127,9.0,0.544331073760986,0.0,-0.0219308920204639,3.92000007629395,1.0,0.638203024864197,389.071472167969,0.0,0.0,0.0,4.5,-0.0502094328403473,0.400000005960464,0.0,0.0,0.0,0.0,388.790344238281,1.63976919651031,0.0,0.0,0.0894733890891075,0.0,0.0,0.0833333358168602,0.0,0.977283895015717,1.0,1.80720400810242,0.0,96.0,0.0,0.0,438.173309326172,1.41222512722015,0.0,0.0,3.61440801620483,332.662445068359,0.0,0.0,1.05219888687134,0.235702261328697,0.0,223.703430175781,1.0,1.0,0.0,20.3099994659424,1.36082768440247,0.0,0.0,0.762503206729889,0.0,0.0,63.0,0.0,0.622258186340332,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.391456961631775,1.0,0.0867033451795578,252.009994506836,,0.0,9.0,0.0820131227374077,0.0,5.13186311721802,,9.77446937561035,0.0,6.86171770095825,3.17370295524597,10.6641836166382,0.0,6.6689920425415,2.20618438720703,4.16992521286011,0.0,2.0,13.9962759017944,1.0,0.0,1.6015739440918,6.10444784164429,0.0,0.117851130664349,9.66418361663818,1.12212014198303,4.46632671356201,,0.25,46.0,4.33209180831909,0.609799146652222,3.73552012443542,0.0,,0.268060028553009,0.333333343267441,3.21632647514343,0.163348972797394,0.294627815485001,0.133440062403679,2.68676519393921,-0.0787805616855621,5.76000022888184,1.77903914451599,,-0.00726826256141067,2.31952667236328,0.0,0.160987630486488,446.05419921875,0.0,0.0,0.936856329441071,0.996539771556854,0.00396911660209298,0.25,6.0,,,0.0,506.601531982422,0.0,0.0,0.0,0.000405217084335163,0.560395419597626,0.0,0.0240562614053488,0.0,0.333333343267441,1.0,0.0,0.0,79.0,,0.0,660.2373046875,0.942809045314789,0.0,0.0,0.0,429.914581298828,0.0,,1.5,0.0833333358168602,0.0,172.57861328125,2.0,,4.0,9.22999954223633,1.41421353816986,0.0,,0.383061289787292,,0.0510310381650925,70.0,0.0,0.517322719097137,0.0,,,0.0 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.0,70.0299987792969,0.0,0.0,4.0,0.0,0.0,5.39324426651001,0.0,29.1382598876953,0.0,0.5,3.07471776008606,10.8552122116089,0.0,2.0,2.14031529426575,3.58496260643005,0.0,0.0,12.8069496154785,2.0,0.0,1.70443499088287,4.99156379699707,0.0,0.0,23.3289813995361,0.371153742074966,2.80806040763855,3.0,0.0,20.0,8.71275329589844,0.0,1.92166829109192,1.0,0.0,0.0,1.0,1.39384686946869,0.149364098906517,0.0,0.0,0.288675129413605,-0.0248940158635378,6.0,0.0,0.0,-0.0746820494532585,3.20000004768372,0.0,0.327326834201813,310.086273193359,0.0,0.0,0.0,3.0,0.0,0.5,1.0,0.0,0.0,0.0,289.183959960938,0.0,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,31.0,0.0,0.0,263.730133056641,0.577350258827209,0.0,0.0,0.0,160.229598999023,0.0,0.0,0.288675129413605,0.0,0.0,32.0823135375977,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.742307484149933,0.0,0.0,29.0,0.0,0.420848786830902,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.119705587625504,0.0,0.0320750139653683,233.009994506836,,0.0,7.0,0.0160375069826841,0.0,4.88675117492676,,8.35998821258545,0.0,6.08364343643188,2.66068363189697,8.33237075805664,0.0,3.04182171821594,1.61602544784546,4.0,0.0,1.0,9.33237075805664,0.0,0.0,1.06246423721313,5.81999111175537,1.0,0.0,7.33237028121948,0.604819536209106,3.9318516254425,,0.102062076330185,34.0,3.16618514060974,0.344230681657791,2.91228413581848,0.0,,0.087630569934845,0.666666686534882,2.30209517478943,0.064947322010994,0.0721687823534012,0.0320750139653683,1.59538793563843,-0.0366981513798237,6125.0,1.10517168045044,,0.000760839378926903,3.11111116409302,0.0,0.0833333358168602,367.6083984375,0.0,0.0,0.348461717367172,1.79999995231628,0.00316668883897364,0.400000005960464,6.0,,,0.0,382.603088378906,0.0,0.0,0.0,0.000287009926978499,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,1.34123075008392,0.0,64.0,,0.0,429.981048583984,0.492799282073975,0.0,0.0,0.5,310.384857177734,0.0,,0.594861328601837,0.0,0.0,113.60391998291,0.0,,5.0,12.0299997329712,0.492799282073975,0.0,,0.179558381438255,1.0,0.0,60.0,0.0,0.179558381438255,0.0,0.0,,0.0 -InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.50970101356506,2.0,0.020833333954215,569.070007324219,,0.0,27.0,0.0399789810180664,0.0,9.41379165649414,,21.592321395874,0.0,0.965489387512207,5.03719806671143,19.8783264160156,0.0,7.58543252944946,3.72624516487122,5.08746290206909,0.0,4.0,28.2062301635742,2.0,0.0,2.65484857559204,13.1627721786499,2.0,0.0,31.8712196350098,1.46581435203552,7.87911653518677,,0.0555555559694767,82.0,31.2266788482666,0.944058418273926,7.29187631607056,1.0,,0.491028994321823,0.75,5.67448854446411,0.22732912003994,0.151780605316162,0.21538071334362,4.01909255981445,0.0268490631133318,15.0588235855103,3.09193086624146,0.0,-0.0362971648573875,6.25,0.0,0.556980073451996,832.905029296875,0.0,2.25160002708435,2.28388690948486,3.48444437980652,-0.0635980367660522,0.428571432828903,6.0,,0.0,0.0,959.470458984375,0.333333343267441,0.25,0.0,-0.0861062854528427,1.02420079708099,0.0,0.115174107253551,0.0,1.53365123271942,5.45069169998169,2.00414514541626,0.0,486.0,,0.0,1311.34777832031,3.5490882396698,0.0,0.0,3.34162521362305,1368.63024902344,0.0,,4.70939445495605,0.556109309196472,0.0,1111.48291015625,1.0,,2.0,111.870002746582,6.65971517562866,0.0,0.0,1.17342114448547,0.0,0.0,189.0,0.0,1.32113432884216,0.0,0.0,,0.0 -InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0228217728435993,0.0,0.0,305.019989013672,1.0,0.0,5.0,0.0,0.0,5.18388891220093,0.0,9.54893779754639,0.0,3.96540641784668,2.98839116096497,7.66418409347534,1.0,1.80720400810242,1.85084533691406,4.0,0.0,0.0,8.43865299224854,1.0,0.0,0.994195580482483,6.40577745437622,1.0,0.0,5.66418409347534,0.526225745677948,3.77005553245544,0.0,0.0,28.0,4.66418409347534,0.231932729482651,2.88962864875793,0.0,0.0,0.106932736933231,1.0,1.38502776622772,0.191857397556305,0.0,0.0,0.80258584022522,-0.0930832847952843,8.0,0.433012694120407,0.0,0.00166334968525916,5.14285707473755,0.0,0.0645497217774391,263.454132080078,0.0,0.5,0.288675129413605,7.19999980926514,-0.00427390495315194,0.5,4.0,0.0,0.0,0.0,246.504547119141,0.0,0.0,0.0,-0.000228687931667082,0.0,0.0,0.0,0.0,0.40824830532074,0.0,1.80720400810242,0.0,79.0,0.0,0.0,227.281463623047,0.288675129413605,0.0,0.0,0.200000002980232,167.610214233398,0.0,0.0,0.20412415266037,0.0,0.0,121.001556396484,4.0,0.0,0.0,37.2999992370605,0.144337564706802,0.0,0.0,0.0456435456871986,0.0,0.0,65.0,0.0,0.0322748608887196,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0680413842201233,1.0,0.0,282.010009765625,1.0,0.0,5.0,0.0,0.0,4.97716236114502,0.0,7.77446889877319,0.0,1.65096366405487,2.76174092292786,6.33209180831909,1.0,2.38110160827637,1.90204179286957,3.80735492706299,0.0,0.0,6.33209180831909,2.0,0.0,0.976324737071991,5.69867038726807,2.0,0.0,5.66418409347534,0.52338320016861,3.30806040763855,0.0,0.0,24.0,3.33209204673767,0.0680413842201233,2.30209517478943,1.0,0.0,0.0,0.666666686534882,1.47839784622192,0.130912274122238,0.0,0.0,0.696923434734344,-0.045258566737175,7.0,0.20412415266037,0.0,-0.0154181504622102,4.16666650772095,0.0,0.235702261328697,251.056671142578,0.0,0.0,0.0,3.83999991416931,-0.00464252661913633,0.400000005960464,2.0,0.0,0.0,0.0,236.508590698242,0.25,0.0,0.0,-0.000132932371343486,0.0,1.0,0.0,0.0,0.288675129413605,0.0,2.80396580696106,0.0,50.0,0.0,0.0,223.773666381836,0.492799282073975,0.0,0.0,1.15470051765442,158.150299072266,0.0,0.0,0.40824830532074,0.0,0.0,81.7848892211914,2.0,0.0,0.0,17.0699996948242,0.20412415266037,0.0,0.0,0.262891709804535,0.0,0.0,45.0,0.0,0.234708055853844,0.0,0.0,0.0,0.0 -InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,24.395923614502,6.0,0.81816577911377,9574.1298828125,4.0,9.99999971718069e-10,126.0,1.69609868526459,0.0,31.0321674346924,0.0,68.7634582519531,0.0,0.0,20.9841041564941,80.2123718261719,2.0,0.0,18.5049114227295,6.78135967254639,9.99999971718069e-10,4.0,119.401817321777,6.0,0.000829976284876466,16.4340496063232,37.1722679138184,0.0,0.277777791023254,133.972991943359,15.0164365768433,26.5753211975098,0.0,1.30337178707123,348.0,134.684097290039,13.2016305923462,27.104434967041,10.0,2.0,10.6157455444336,999.0009765625,23.8377017974854,1.19096875190735,2.94426918029785,8.48550796508789,23.7706642150879,-0.702683985233307,36.8181800842285,22.7460918426514,0.0,0.162173941731453,13.0046300888062,2.0,3.08903384208679,5343.99609375,0.0,4.5256321755005e-05,19.9669303894043,5.05245685577393,-0.262272655963898,0.999000012874603,22.0,0.0,0.0,0.146754801273346,7010.6708984375,0.0,3.77976311938255e-06,0.0,0.40189066529274,17.3301162719727,2.0,1.0433406829834,3.01188180173995e-07,6.0235915184021,0.0,0.0,0.0,874999971840.0,0.0,0.10171752423048,11833.2841796875,12.342435836792,0.636082768440247,0.000812618585769087,0.0,13779.3671875,2.0,0.0,25.5791397094727,1.69146847724915,0.0,12476.966796875,12.0,4.0,8.0,148.539993286133,44.2928009033203,0.156472027301788,0.0,8.25155353546143,0.0,0.193649172782898,-1143986304.0,2.0,15.6456003189087,4.0,0.0,2.0,0.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.488930910825729,0.0,0.0240562614053488,133.070007324219,,0.0,19.0,0.0322748608887196,0.0,6.20668458938599,,17.592321395874,0.0,2.38110160827637,3.14513397216797,15.8783264160156,0.0,4.58575630187988,2.15909051895142,4.70043992996216,0.0,3.0,22.2062301635742,0.0,0.0,1.38682103157043,10.0080718994141,0.0,0.0,24.0925922393799,0.814142048358917,6.03658103942871,,0.0680413842201233,62.0,22.7790622711182,0.431473970413208,5.60576343536377,0.0,,0.156404346227646,1.0,4.13821697235107,0.244099229574203,0.146608799695969,0.0604724064469337,3.31346035003662,0.0460187047719955,11.0769233703613,1.93341875076294,0.0,-0.0845380425453186,4.48148155212402,0.0,0.259536743164062,475.940338134766,0.0,2.44179677963257,1.08348917961121,2.47933888435364,-0.127675920724869,0.5,6.0,,0.0,0.0,544.065551757812,0.0,0.25,0.0,0.010563307441771,0.54997193813324,0.0,0.0503840893507004,0.0,1.13128232955933,2.38110160827637,0.0,0.0,234.0,,0.0,721.124938964844,2.51677393913269,0.0,0.0,0.0,680.466613769531,0.0,,3.77983808517456,0.429300367832184,0.0,436.848754882812,0.0,,3.0,111.870002746582,4.35032272338867,0.0,,0.497080266475677,0.0,0.0,119.0,0.0,0.537392854690552,0.0,0.0,,0.0 -InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.440813153982162,1.0,0.0277777779847383,214.029998779297,,0.0,13.0,0.0453859269618988,0.0,6.75979089736938,,20.2616920471191,0.0,3.30192732810974,3.45481038093567,13.9480133056641,1.0,7.06555128097534,2.43491053581238,4.45943164825439,0.0,2.0,19.3421268463135,0.0,0.0,1.51729559898376,8.26758480072021,1.0,0.0,18.5639343261719,0.829810678958893,5.23638200759888,,0.0833333358168602,50.0,11.2801055908203,0.554462015628815,4.40548419952393,0.0,,0.241227939724922,0.75,3.509202003479,0.314682841300964,0.131445854902267,0.0808981508016586,2.18823194503784,-0.194319486618042,9.09090900421143,1.62847018241882,,0.0864085406064987,4.13265323638916,0.0,0.313982248306274,539.812255859375,0.0,0.0,0.959815144538879,2.5,-0.0270384233444929,0.428571432828903,5.0,,0.0,0.0,587.377868652344,0.0,0.0,0.0,-0.00654710503295064,0.396574229001999,0.0,0.0138888889923692,0.5,0.6910440325737,1.31037068367004,0.894427180290222,0.0,160.0,,0.0,724.135009765625,1.49750399589539,0.0,0.0,0.908560276031494,607.418395996094,0.0,,1.6887115240097,0.117851130664349,0.0,337.951782226562,0.0,,4.0,26.2999992370605,1.85322630405426,0.0,,0.472263514995575,0.0,0.0,113.0,0.0,0.436471730470657,1.0,0.0,,0.0 -InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.202289432287216,0.0,0.0589255653321743,544.030029296875,1.0,0.333333343267441,11.0,0.0240562614053488,0.0,7.33762884140015,0.0,14.3234071731567,0.0,3.30192732810974,4.14135074615479,13.6604595184326,2.0,4.06965494155884,3.01381969451904,4.58496236801147,0.0,0.0,17.7670211791992,3.0,0.0,1.77277231216431,8.97469139099121,1.0,0.144337564706802,13.7670211791992,1.06761682033539,5.69837713241577,0.0,0.102062076330185,54.0,9.32836818695068,0.432068049907684,4.94913339614868,1.0,2.0,0.233612984418869,0.75,3.64307284355164,0.445106387138367,0.0721687823534012,0.122363425791264,2.1309654712677,-0.265867084264755,10.0833330154419,1.13915002346039,0.0,0.0227506589144468,4.88888883590698,0.0,0.336294502019882,506.88427734375,0.0,0.0,0.797245919704437,3.515625,0.107959978282452,0.428571432828903,3.0,0.0,0.0,0.0,537.266418457031,0.5,0.0,0.0,-0.170092031359673,0.461675941944122,0.0,0.0294627826660872,0.63245552778244,0.773159742355347,1.31037068367004,1.36611783504486,0.0,223.0,0.0,0.0,638.505493164062,1.64011943340302,0.0,0.0,2.78495335578918,443.938842773438,0.0,0.0,1.18986868858337,0.235702261328697,0.0,347.950439453125,4.0,0.0,0.0,35.5299987792969,0.985059142112732,0.0,0.0,0.459708988666534,0.0,0.0833333358168602,136.0,1.0,0.387211829423904,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.321114271879196,1.0,0.0,385.010009765625,1.0,0.0,5.0,0.0,0.0,5.8998122215271,0.0,8.77446937561035,0.0,1.0,3.12062644958496,7.33209180831909,0.0,2.82842707633972,2.63453698158264,4.0,0.0,0.0,8.66418361663818,3.0,0.0,1.0737498998642,6.56891393661499,3.0,0.0,5.33209180831909,0.491938263177872,3.62589764595032,0.0,0.0,30.0,4.33209180831909,0.406526267528534,3.3650438785553,1.0,0.0,0.0,0.666666686534882,1.32136726379395,0.121041633188725,0.0,0.0,0.666666686534882,-0.0234892535954714,8.0,0.666666686534882,0.0,-0.0351933613419533,3.9375,1.0,0.55258584022522,313.605926513672,0.0,0.0,0.0,7.19999980926514,-0.00173097860533744,0.400000005960464,2.0,0.0,0.0,0.0,300.544494628906,0.814325273036957,0.0,0.0,-0.000100790450233035,0.0,0.0,0.0,0.0,0.816496610641479,0.333333343267441,2.44948983192444,0.0,74.0,0.0,0.0,307.407562255859,0.577350258827209,0.0,0.0,3.0,199.481750488281,0.0,0.0,0.333333343267441,0.0,0.0,143.55419921875,2.0,0.0,0.0,17.0699996948242,0.666666686534882,0.0,0.0,0.39073720574379,0.0,0.0,56.0,0.0,0.203263133764267,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,34.0400009155273,0.0,0.0,3.0,0.0,0.0,5.05600070953369,0.0,29.9127292633057,0.0,0.0,2.37062120437622,11.1873044967651,0.0,0.0,3.28936100006104,3.58496260643005,0.0,0.0,36.3255653381348,2.0,1.0,0.537852883338928,5.207106590271,0.0,0.0,11.7959566116333,0.0,2.56066012382507,3.0,0.0,24.0,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.5,1.06066012382507,0.239392504096031,0.0,0.0,0.0,-0.0809684842824936,6.0,0.0,0.0,-0.111551217734814,1.63265311717987,0.0,2.09263730049133,309.586181640625,0.0,0.0,0.0,5.33333349227905,0.0728234425187111,0.333333343267441,0.0,0.0,0.0,0.515432417392731,307.542694091797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,28.0,0.0,0.0,328.031677246094,1.06066012382507,0.353553384542465,0.0,0.0,96.1585922241211,1.0,0.0,0.353553384542465,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.609867811203003,0.0,0.0,24.0,0.0,0.230508372187614,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.681792080402374,2.0,0.0518340393900871,290.010009765625,0.0,0.0,15.0,0.068462461233139,0.0,5.98866558074951,0.0,11.7744693756104,0.0,8.73702907562256,3.54497408866882,12.3320922851562,0.0,10.127366065979,2.49827432632446,4.45943164825439,0.0,1.0,16.6641845703125,0.0,0.0,1.76662147045135,7.68179845809937,0.0,0.0,15.9962759017944,1.20831203460693,5.37700986862183,0.0,0.151374712586403,56.0,9.99627590179443,0.781921207904816,4.61657905578613,0.0,0.0,0.333568274974823,0.666666686534882,3.93315386772156,0.0752628296613693,0.27130451798439,0.164222106337547,3.25998306274414,-0.0240395814180374,7.63888883590698,2.51337766647339,0.0,-0.0120749454945326,3.1640625,0.0,0.220051839947701,626.8232421875,0.0,0.0,1.37143313884735,1.451247215271,-0.00144913629628718,0.400000005960464,8.0,0.0,0.0,0.0,718.60205078125,0.0,0.0,0.0,-6.74873081152327e-05,0.810480415821075,0.0,0.0426901616156101,0.0,0.538451671600342,2.38110160827637,0.0,0.0,140.0,0.0,0.0,954.6337890625,1.44017744064331,0.0,0.0,0.0,833.53857421875,0.0,0.0,2.34362530708313,0.164266422390938,0.0,431.436798095703,0.0,0.0,7.0,20.2299995422363,3.03280854225159,0.0,0.0,0.491756230592728,0.0,0.0,99.0,0.0,0.650328814983368,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.857429087162018,2.0,0.0518340393900871,519.030029296875,0.0,0.0,21.0,0.0675251036882401,0.0,8.3441276550293,,16.9089260101318,0.0,8.73702907562256,4.62404251098633,17.3286457061768,0.0,11.1401453018188,3.08552765846252,4.90689039230347,0.0,1.0,23.5455856323242,0.0,0.0,2.14216327667236,10.6733617782593,1.0,0.0,23.1587371826172,1.42868208885193,7.30886173248291,,0.151374712586403,74.0,18.9928302764893,0.969816863536835,6.14849710464478,0.0,1.0,0.464180260896683,1.0,5.12524175643921,0.29770827293396,0.251375645399094,0.250395506620407,4.04780149459839,-0.271495074033737,11.484375,3.36411070823669,1.0,0.212136849761009,5.36507940292358,0.0,0.255252510309219,846.215026855469,0.0,0.0,2.09264492988586,2.76543211936951,-0.097599595785141,0.5,8.0,,0.0,0.0,968.264526367188,0.0,0.0,0.0,0.000479903683299199,1.38631558418274,0.0,0.0410666055977345,0.5,0.75809121131897,3.14734530448914,1.07576775550842,0.0,362.0,0.0,0.0,1294.69812011719,1.81439781188965,0.0,0.0,1.01626551151276,1243.97448730469,0.0,0.0,2.83498930931091,0.136082768440247,0.0,913.325561523438,0.0,0.0,7.0,41.8199996948242,3.97108125686646,0.0,0.0,0.570337891578674,0.0,0.0,194.0,0.0,0.765579283237457,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,0.0,0.0,61.0099983215332,0.0,0.0,0.0,0.0,0.0,2.75661468505859,0.0,5.35998821258545,0.0,4.24264049530029,1.51639783382416,5.33237028121948,0.0,0.0,0.832113802433014,3.32192802429199,0.0,0.0,5.33237028121948,2.0,0.0,0.455376297235489,3.5355339050293,0.0,0.176776692271233,0.0,0.248451992869377,2.5,0.0,0.0,20.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,1.25,0.0641189962625504,0.0,0.0,0.883883476257324,-0.0346897058188915,3.20000004768372,0.0,0.0,0.00263020768761635,1.44000005722046,0.0,0.0,127.765205383301,0.0,0.0,0.0,0.639999985694885,0.0,0.0,2.0,0.0,0.0,0.0,127.721084594727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,127.682762145996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,12.8900003433228,0.0,0.0,1.0,0.0,0.0,0.0496903993189335,20.0,0.0,0.0,0.0,1.0,0.0,0.0 -InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.405688256025314,1.0,0.0320750139653683,439.010009765625,,0.0,9.0,0.0226804614067078,0.0,6.54107189178467,,10.3599882125854,0.0,7.73231601715088,3.47489190101624,10.498556137085,0.0,3.96540641784668,2.72338151931763,4.32192802429199,0.0,1.0,12.1661853790283,1.0,0.0,1.34162664413452,7.39734125137329,2.0,0.0,9.33237075805664,0.948568224906921,4.7876935005188,,0.102062076330185,44.0,7.33237028121948,0.542694091796875,4.13358497619629,0.0,,0.20221346616745,1.0,2.5294828414917,0.0947397202253342,0.0721687823534012,0.0905588567256927,2.08950853347778,-0.0669584646821022,8.10000038146973,1.45456779003143,0.0,0.0169917605817318,4.0,0.0,0.434078902006149,513.306396484375,0.0,0.0,0.595522046089172,3.11111116409302,0.0021432067733258,0.5,5.0,,0.0,0.0,541.115295410156,0.5,0.0,0.0,0.000440557341789827,0.319035589694977,0.0,0.0,0.0,0.61237245798111,0.0,2.92173647880554,0.0,126.0,,0.0,632.831604003906,0.642228543758392,0.0,0.0,0.666666686534882,483.605621337891,0.0,,1.04188847541809,0.0,0.0,329.042205810547,1.0,,5.0,3.24000000953674,1.09341299533844,0.0,,0.346901267766953,0.0,0.0,92.0,0.0,0.466692626476288,0.0,0.0,,0.0 -InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.379105448722839,1.0,0.0277777779847383,1234.01000976562,,0.0,15.0,0.0356793627142906,0.0,9.83649921417236,,15.3599882125854,0.0,16.5537014007568,6.17070245742798,15.1661853790283,0.0,7.18781900405884,4.25934839248657,4.90689039230347,0.0,2.0,17.3323707580566,1.0,0.0,2.79872441291809,10.9328746795654,1.0,0.0,15.3323707580566,1.79375827312469,7.3256983757019,,0.0833333358168602,64.0,11.1661853790283,1.21899211406708,5.68233966827393,0.0,,0.687793076038361,1.0,4.10135412216187,0.0269772820174694,0.142258897423744,0.401162683963776,2.83113312721252,-0.0086592398583889,13.0666666030884,2.24182486534119,0.0,-0.00447222637012601,8.18685150146484,0.0,0.214076176285744,820.332092285156,0.0,0.0,1.26111900806427,6.22222232818604,-0.000343370455084369,0.5,12.0,,0.0,0.0,855.466979980469,0.0,0.0,0.0,-1.36019343699445e-05,0.711394667625427,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.23610019683838,0.0,482.0,,0.0,967.180419921875,0.841260969638824,0.0,0.0,0.213200718164444,848.259399414062,0.0,,0.95495480298996,0.0,0.0,624.612548828125,7.0,0.0,4.0,26.0200004577637,1.23672640323639,0.0,0.0,0.33052721619606,0.0,0.0,273.0,0.0,0.35010626912117,0.0,0.0,,1.0 -InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,0.0,101.019996643066,0.0,0.0,2.0,0.0,0.0,3.8655641078949,0.0,13.4872226715088,0.0,0.0,2.04558110237122,6.28382921218872,0.0,1.0,1.31193137168884,3.32192802429199,0.0,0.0,6.61592149734497,2.0,0.0,0.66992974281311,4.28445720672607,1.0,0.0,6.88372325897217,0.0,2.27005553245544,1.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.133770808577538,0.0,0.0,0.0,-0.0292726382613182,5.0,0.0,0.0,-0.066565178334713,2.25,0.0,0.182574182748795,160.477310180664,0.0,0.0,0.0,4.0,0.0289524141699076,0.333333343267441,1.0,0.0,0.0,0.0,141.305999755859,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.5,0.0,18.0,0.0,0.0,121.043785095215,0.40824830532074,0.0,0.0,1.0,48.7888107299805,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.207019671797752,0.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.670455992221832,1.0,0.0240562614053488,217.020004272461,,0.0,10.0,0.0652223899960518,0.0,5.94329452514648,,17.0727424621582,0.0,1.65096366405487,3.09365582466125,11.1179227828979,0.0,5.85380077362061,2.43216729164124,4.16992521286011,0.0,3.0,16.2358455657959,1.0,0.0,1.48328006267548,6.85337114334106,1.0,0.0,16.6781177520752,0.86726450920105,4.19837713241577,,0.0680413842201233,42.0,8.06966018676758,0.471084147691727,3.87279200553894,0.0,,0.177690327167511,0.666666686534882,2.86036610603333,0.0737103074789047,0.20412415266037,0.0157485194504261,1.81676292419434,-0.0153114460408688,7.11111116409302,1.33160018920898,,-0.035903200507164,2.72222232818604,0.0,0.413663417100906,510.823852539062,0.0,0.0,0.504473328590393,1.70414197444916,0.0148939583450556,0.400000005960464,5.0,,,0.0,554.21533203125,0.0,0.0,0.0,-0.00052586494712159,0.0680413842201233,0.0,0.0545544736087322,0.0,0.760079681873322,1.65096366405487,1.31037068367004,0.0,84.0,,0.0,694.37548828125,1.47827804088593,0.0,0.0,1.31037068367004,528.603393554688,0.0,,1.55802857875824,0.16666667163372,0.0,185.205307006836,0.0,,3.0,26.0200004577637,2.07593297958374,0.0,,0.641088485717773,0.0,0.0,67.0,0.0,0.640950441360474,0.0,,,1.0 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.264457643032074,0.0,0.0248451996594667,289.019989013672,0.0,0.0,9.0,0.0111111113801599,0.0,5.70382833480835,0.0,9.7199764251709,0.5,3.96540641784668,2.88851475715637,9.83092594146729,0.0,2.14913988113403,2.08236360549927,4.16992521286011,0.0,1.0,11.8585433959961,2.0,0.0,1.10747873783112,6.69023466110229,2.0,0.0,9.83092594146729,0.618286311626434,4.30453062057495,0.0,0.102062076330185,40.0,5.16618537902832,0.345894366502762,3.6421070098877,0.0,0.0,0.110402636229992,0.666666686534882,2.59263896942139,0.151297718286514,0.0589255653321743,0.0444444455206394,1.80083346366882,-0.119498357176781,7.11111116409302,1.25044357776642,0.0,0.0785249769687653,3.23966932296753,0.0,0.281341820955276,425.157196044922,0.0,0.0,0.451184451580048,2.0,-0.0503826029598713,0.400000005960464,3.0,0.0,0.0,0.0,449.852203369141,0.5,0.0,0.0,0.0122690191492438,0.235702261328697,0.0,0.0577350258827209,0.0,0.5,0.0,2.03253102302551,0.0,88.0,0.0,0.0,533.807495117188,1.04044008255005,0.0,0.0,1.0,414.230834960938,0.0,0.0,1.05473780632019,0.16666667163372,0.0,203.974960327148,0.0,1.0,4.0,16.1299991607666,1.04044008255005,0.0,1.0,0.411236166954041,0.0,0.0,69.0,0.0,0.323338985443115,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,385.019989013672,0.0,0.0,5.0,0.0,0.0,7.27791690826416,0.0,20.2555065155029,0.0,2.52506470680237,5.37831497192383,13.6791410446167,0.0,0.0,4.18154048919678,4.0,0.0,0.0,12.6791410446167,6.0,0.0,2.84077024459839,6.24264049530029,2.0,0.0,11.1277532577515,1.92668557167053,3.91421365737915,0.0,0.0,26.0,7.33957052230835,1.43566012382507,2.41421365737915,0.0,0.0,0.75,0.75,1.45710682868958,0.0553488358855247,0.0,375.0,0.853553414344788,-0.0290999952703714,8.0,0.478553384542465,0.0,-0.0148008465766907,7.0,0.0,0.0,556.8154296875,0.0,0.0,0.25,7.19999980926514,0.029118612408638,0.428571432828903,0.0,2.0,0.0,0.0,513.476379394531,0.142857149243355,0.0,0.0,-0.014318723231554,125.0,0.0,0.0,0.0,0.0,0.0,2.74635624885559,0.0,84.0,0.0,0.0,440.308624267578,0.0,0.0,0.0,0.0,358.424713134766,0.0,0.0,0.0,0.0,0.0,264.519897460938,4.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.135339453816414,0.0,0.0,271.049987792969,0.0,0.0,9.0,0.0,0.333333343267441,6.97463417053223,0.0,18.3966674804688,0.0,0.0,3.84184956550598,14.0557765960693,1.0,0.0,2.41096806526184,4.32192802429199,0.0,0.0,16.3291130065918,1.0,0.0,1.40790450572968,7.98312759399414,3.0,0.0,13.6323146820068,0.294998288154602,4.70190715789795,0.0,0.0,38.0,8.66633987426758,0.167138949036598,3.60419034957886,0.0,1.0,0.0954124182462692,0.75,2.54611206054688,0.279083609580994,0.0,0.025000000372529,0.977283895015717,-0.215917870402336,10.0,0.721404492855072,2.0,0.0902719870209694,5.76000022888184,0.0,0.314686119556427,450.91650390625,0.0,0.0,0.402368932962418,5.53086423873901,0.0347242802381516,0.428571432828903,0.0,1.0,0.0,0.0,435.928314208984,0.598408460617065,0.0,0.0,-0.0830821320414543,0.0833333358168602,0.0,0.0,0.5,0.577350258827209,0.333333343267441,0.0,0.0,141.0,0.0,0.0,451.004272460938,0.985598564147949,0.0,0.0,2.21041893959045,377.007293701172,0.0,0.0,0.643950521945953,0.0,0.0,265.070159912109,0.0,0.0,0.0,79.4800033569336,0.638071179389954,0.0,0.0,0.444746911525726,0.0,0.0,96.0,0.0,0.195091232657433,2.0,0.0,1.0,0.0 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.523720979690552,2.0,0.0277777779847383,1384.0400390625,2.0,0.142857149243355,25.0,0.0277777779847383,0.0,12.1850347518921,,23.0978755950928,0.0,10.1442365646362,7.12942743301392,21.9925518035889,2.0,11.8791465759277,4.55629539489746,5.32192802429199,0.0,2.0,27.5414905548096,4.0,0.0,2.81839942932129,14.7946825027466,2.0,0.0,28.9851036071777,1.52746820449829,9.6850700378418,,0.0833333358168602,88.0,25.9851036071777,0.930149257183075,7.62099123001099,0.0,2.0,0.532745957374573,875.0,5.95201110839844,0.532712996006012,0.0962250456213951,0.290439277887344,4.1870813369751,-0.337038666009903,18.0499992370605,2.95102596282959,0.0,0.139876455068588,10.6875,0.0,0.25,971.58056640625,0.0,0.142857149243355,2.1556191444397,7.02551031112671,-0.0425793528556824,0.466666668653488,8.0,,0.0,0.0,1044.66137695312,0.0666666701436043,0.0,0.0,0.0189405139535666,1.43797993659973,0.0,0.0277777779847383,1.06904494762421,0.804737865924835,2.40685200691223,3.46459126472473,0.0,1010.0,,0.0,1260.17785644531,2.04044008255005,0.0,0.0,1.10981106758118,1249.57495117188,0.0,0.0,2.58874797821045,0.235702261328697,0.0,1061.470703125,6.0,0.0,4.0,52.5999984741211,2.9657027721405,0.0,0.0,0.483683466911316,0.0,0.0,430.0,0.0,0.522291541099548,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.225846454501152,1.0,0.0277777779847383,169.009994506836,,0.0,8.0,0.0382767915725708,0.0,4.68736553192139,,9.50204372406006,0.0,3.96540641784668,2.51633238792419,8.58178520202637,0.0,4.29827976226807,1.74918389320374,4.0,0.0,2.0,11.1635704040527,1.0,0.0,1.07660508155823,5.98312759399414,1.0,0.0,9.7453556060791,0.550986289978027,3.80453038215637,,0.0833333358168602,36.0,2.58178520202637,0.309517592191696,3.23902487754822,0.0,,0.0765535831451416,0.333333343267441,2.54033637046814,0.0849070176482201,0.16666667163372,0.0104990135878325,1.50166130065918,-0.0269592236727476,6125.0,1.02437734603882,,-0.0137276099994779,2.51999998092651,0.0,0.198892042040825,324.683258056641,0.0,0.0,0.333333343267441,1.48760330677032,-0.00172821281012148,0.25,5.0,,,0.0,344.905120849609,0.0,0.0,0.0,-3.84614759241231e-05,0.0833333358168602,0.0,0.0314970389008522,0.0,0.471404522657394,1.0,1.3731781244278,0.0,60.0,,0.0,409.696411132812,1.13807117938995,0.0,0.0,1.41421353816986,290.377105712891,0.0,,1.04044008255005,0.16666667163372,0.0,63.8341026306152,0.0,,4.0,0.0,1.13807117938995,0.0,,0.33876970410347,,0.0,54.0,0.0,0.261886119842529,0.0,,,0.0 -InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,0.0,294.010009765625,0.0,0.0,3.0,0.0,0.0,4.40577745437622,0.0,6.35998821258545,0.0,3.96540641784668,2.61535501480103,5.16618537902832,0.0,0.0,1.49578189849854,3.58496260643005,0.0,0.0,4.16618537902832,2.0,0.0,0.807677507400513,4.8284273147583,1.0,0.0,3.16618514060974,0.394337564706802,2.91421365737915,0.0,0.0,18.0,2.16618514060974,0.144337564706802,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.0296331718564034,0.0,0.0,0.5,-0.0120891109108925,6.0,0.25,0.0,-0.00252518872730434,5.0,0.0,0.0,210.80305480957,0.0,0.0,0.0,5.33333349227905,-0.000196016000700183,0.400000005960464,3.0,0.0,0.0,0.0,185.226409912109,0.0,0.0,0.0,-6.19180627836613e-06,0.0,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,35.0,0.0,0.0,146.032409667969,0.0,0.0,0.0,0.0,102.211029052734,0.0,0.0,0.0,0.0,0.0,59.6695976257324,4.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.145478591322899,0.0,0.0320750139653683,102.01000213623,,0.0,5.0,0.0363696478307247,0.0,4.5206446647644,,14.7127532958984,0.0,6.08364343643188,2.4776303768158,8.95173740386963,0.0,3.04182171821594,1.73200392723083,3.80735492706299,0.0,1.0,11.9034748077393,0.0,0.0,0.985086858272552,5.11288404464722,0.0,0.0,8.90347480773926,0.560145676136017,3.3938467502594,,0.102062076330185,30.0,2.95173740386963,0.31843826174736,2.74318218231201,0.0,,0.0727392956614494,0.333333343267441,1.89384686946869,0.0398882701992989,0.102062076330185,0.0,1.30671286582947,-0.0127770155668259,5.14285707473755,0.901047587394714,,-0.00663653016090393,2.34375,0.0,0.188982233405113,338.915740966797,0.0,0.0,0.20412415266037,1.5,-0.000509866105858237,0.25,6.0,,,0.0,351.276214599609,0.0,0.0,0.0,-2.07226748898393e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,42.0,,0.0,386.591156005859,0.40824830532074,0.0,0.0,0.0,229.686569213867,0.0,,0.433012694120407,0.0,0.0,38.188850402832,0.0,,5.0,0.0,0.40824830532074,0.0,,0.218217894434929,0.0,0.0,45.0,0.0,0.188982233405113,0.0,,,0.0 -InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.811596691608429,1.0,0.0240562614053488,205.050003051758,,0.0,18.0,0.0500636547803879,0.0,7.53790283203125,,23.3961486816406,0.0,1.65096366405487,3.84785985946655,16.5569458007812,0.0,7.06555128097534,2.8866868019104,4.70043992996216,0.0,3.0,24.3386821746826,1.0,0.0,1.86897015571594,10.0080718994141,1.0,0.0,26.6706695556641,1.05812656879425,6.01974439620972,,0.0680413842201233,62.0,24.1406307220459,0.658270359039307,5.70230436325073,0.0,,0.362167745828629,1.0,4.09772968292236,0.23933456838131,0.146608799695969,0.0843719840049744,2.92551803588867,-0.00883259996771812,11.0769233703613,2.08057975769043,0.0,-0.0635069012641907,4.48148155212402,1.0,0.450876355171204,647.56201171875,0.0,0.721124768257141,1.45856332778931,2.72108840942383,-0.0250727329403162,0.5,5.0,,0.0,0.0,730.425964355469,0.0,0.0,0.0,-0.0122509505599737,0.481853455305099,0.0,0.0870366916060448,0.0,1.20511829853058,2.94168281555176,0.908560276031494,0.0,240.0,,0.0,962.968566894531,2.49942326545715,0.0,0.0,1.59054148197174,885.261291503906,0.0,,3.04623436927795,0.398974478244781,0.0,567.970031738281,0.0,,3.0,62.8899993896484,3.673011302948,0.0,0.0,0.822749376296997,0.0,0.0,123.0,0.0,0.799265623092651,1.0,0.0,,0.0 -InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.894126117229462,0.0,0.0962250456213951,1094.05004882812,1.0,1.5,30.0,0.039283711463213,0.0,12.4644031524658,,31.7482891082764,0.0,21.5464973449707,7.44041633605957,35.7372817993164,0.0,11.8764972686768,5.02131128311157,5.52356195449829,0.0,3.0,44.3758850097656,0.0,0.0,3.20756149291992,15.9599733352661,0.0,0.0,44.454418182373,2.20061659812927,11.2348947525024,0.0,0.306186228990555,116.0,46.4469680786133,1.40095007419586,9.93514060974121,0.0,3.0,0.587364912033081,1.0,7.51865768432617,0.5332270860672,0.216506347060204,0.358336418867111,6.51456165313721,-0.553084015846252,17.8111991882324,5.06800699234009,0.0,0.531559467315674,8.90909099578857,0.0,0.386789679527283,1091.63464355469,0.0,0.0,2.78458404541016,5.78566741943359,-0.211869806051254,0.5,18.0,0.0,0.0,0.0186432246118784,1224.14074707031,0.0,0.0,0.0,-0.0852049216628075,2.01636552810669,0.0,0.0,1.5,1.5391491651535,0.75,0.0,0.0,1204.0,0.0,0.0,1567.36572265625,2.34442329406738,0.176776692271233,0.0,0.0,1456.13562011719,0.0,0.0,4.48149061203003,0.0,0.0,1382.84252929688,0.0,0.0,15.0,54.5699996948242,5.86603355407715,0.0,0.0,0.578200161457062,0.0,0.0,389.0,0.0,0.863860070705414,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.83186769485474,0.0,0.194969072937965,146.039993286133,,0.0,13.0,0.238972097635269,0.0,7.87954330444336,,31.3282470703125,0.0,1.65096366405487,4.64775943756104,19.2934627532959,0.0,6.4474196434021,4.30174350738525,4.45943164825439,0.0,2.0,34.9300956726074,0.0,0.0,2.78627824783325,7.84493494033813,0.0,0.0962250456213951,23.9149856567383,2.14344882965088,5.25402021408081,,0.300349175930023,58.0,17.5695514678955,1.54309177398682,5.01495981216431,0.0,,0.764469683170319,1.0,3.81227850914001,0.139683380723,0.435857951641083,0.476801961660385,3.29027557373047,-0.0891272276639938,7.63888883590698,2.49594521522522,0.0,0.0399000458419323,2.80276823043823,0.0,0.79773211479187,993.542785644531,0.0,0.0,1.43803977966309,1.451247215271,-0.0367056354880333,0.5,6.0,,0.0,0.0,1148.04968261719,0.0,0.0,0.0,0.0255972314625978,0.850435793399811,0.0,0.0456435456871986,0.0,0.910683631896973,2.80396580696106,0.0,0.0,143.0,,0.0,1564.431640625,1.58205497264862,0.0,0.0,0.0,1139.89147949219,0.0,,2.52096581459045,0.0833333358168602,0.0,657.891418457031,0.0,0.0,3.0,79.9300003051758,3.1835150718689,0.0,1.0,1.12346744537354,0.0,0.0684653222560883,107.0,0.0,1.56374299526215,0.0,0.0,,0.0 -InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,0.0,52.0099983215332,0.0,0.0,1.0,0.0,0.0,2.65432047843933,0.0,4.35998821258545,0.0,1.0,1.28426694869995,3.16618514060974,0.0,0.0,0.511667251586914,3.0,0.0,0.0,2.16618514060974,1.0,0.0,0.15811388194561,3.41421365737915,1.0,0.0,1.16618525981903,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0985156670212746,0.0,0.0,0.0,-0.0160895828157663,4.0,0.0,0.0,-0.0282708369195461,3.0,0.0,0.0,77.4922561645508,0.0,0.0,0.0,4.0,-0.00489741191267967,0.333333343267441,1.0,0.0,1.0,0.0,60.7300796508789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,36.895450592041,0.0,0.0,0.0,0.0,14.7974395751953,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.174230858683586,0.0,0.0,639.010009765625,1.0,0.0,8.0,0.0,0.0,7.15088891983032,0.0,10.7744693756104,0.0,6.12046384811401,4.32544469833374,9.33209228515625,0.0,3.30192732810974,2.74578189849854,4.32192802429199,0.0,0.0,9.66418361663818,2.0,0.0,1.61833775043488,7.81999111175537,2.0,0.0,8.66418361663818,0.872890949249268,4.80806064605713,0.0,0.0,36.0,7.66418409347534,0.571114242076874,3.38962864875793,0.0,0.0,0.239276692271233,1.0,2.10095357894897,0.119859524071217,0.0,125.0,1.24950933456421,-0.0240960605442524,10.0,0.901047587394714,0.0,-0.0320906601846218,7.11111116409302,1.0,0.102062076330185,418.973693847656,0.0,0.0,0.27629292011261,7.0,-0.00358918169513345,0.5,6.0,0.0,0.0,0.0,403.010223388672,125.0,0.0,0.0,-0.000155325047671795,0.144337564706802,0.0,0.0,0.0,0.288675129413605,0.0,3.65134453773499,0.0,149.0,0.0,0.0,393.732330322266,0.40824830532074,0.0,0.0,0.5,339.317077636719,0.0,0.0,0.433012694120407,0.0,0.0,278.776824951172,6.0,0.0,0.0,17.0699996948242,0.492799282073975,0.0,0.0,0.144337564706802,0.0,0.0,105.0,0.0,0.153093114495277,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.488160014152527,0.0,0.0240562614053488,168.070007324219,,0.0,18.0,0.0354054644703865,0.0,6.33682155609131,,17.1778411865234,0.0,1.65096366405487,3.20421934127808,15.7124195098877,0.0,5.85380077362061,2.25733828544617,4.70043992996216,0.0,3.0,21.874418258667,0.0,0.0,1.42153489589691,10.0080718994141,0.0,0.0,22.0138359069824,0.803739130496979,6.01974439620972,,0.0680413842201233,62.0,18.6222114562988,0.478520214557648,5.70230436325073,0.0,,0.194383755326271,1.0,4.09772968292236,0.17160277068615,0.146608799695969,0.0549559965729713,2.92551803588867,0.0317584425210953,11.0769233703613,2.08057975769043,0.0,-0.0243050958961248,4.48148155212402,0.0,0.296954244375229,508.920440673828,0.0,1.44224953651428,1.45856332778931,2.72108840942383,-0.0480262935161591,0.5,6.0,,0.0,0.0,577.986755371094,0.0,0.25,0.0,-0.0876597017049789,0.481853455305099,0.0,0.0446974597871304,0.0,1.20511829853058,1.65096366405487,0.0,0.516397774219513,240.0,,0.0,763.188293457031,2.49942326545715,0.0,0.0,0.0,696.2734375,0.0,,3.04623436927795,0.398974478244781,0.0,432.350494384766,0.0,0.0,3.0,117.660003662109,3.673011302948,0.0,0.0,0.517350554466248,0.0,0.0,123.0,0.0,0.506253242492676,0.0,0.0,,1.0 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.273969262838364,0.0,0.0277777779847383,290.029998779297,,0.0,11.0,0.0248451996594667,0.0,6.15104198455811,,12.9089260101318,0.0,3.53277564048767,3.21579432487488,11.9965543746948,1.0,5.77497339248657,2.17886900901794,4.45943164825439,0.0,2.0,16.0482978820801,1.0,0.0,1.12064027786255,8.26758480072021,1.0,0.0,12.3286466598511,0.749407768249512,5.18154048919678,,0.0833333358168602,50.0,10.7159271240234,0.407960265874863,4.76735210418701,0.0,,0.159824520349503,1.0,2.8497359752655,0.225685819983482,0.142258897423744,0.0483729317784309,2.44046878814697,-0.101922564208508,9.09090900421143,1.57812106609344,,0.0091809555888176,4.13265323638916,0.0,0.249071195721626,494.740112304688,0.0,0.16666667163372,0.959275722503662,3.26530623435974,-0.0520161613821983,0.5,6.0,,,0.0,532.821838378906,0.0,0.0,0.0,0.064258836209774,0.308604001998901,0.0,0.0,0.0,0.901047587394714,1.19055080413818,0.854574024677277,0.0,162.0,,0.0,650.298767089844,0.986532926559448,0.0,0.0,1.21644043922424,518.221374511719,0.0,,1.6048811674118,0.0,0.0,362.819366455078,0.0,,4.0,52.8199996948242,1.69683313369751,0.0,,0.247869700193405,,0.0,103.0,0.0,0.320910006761551,1.0,,,0.0 -InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,176.009994506836,0.0,0.0,2.0,0.0,0.0,3.73167061805725,0.0,5.77446889877319,0.0,0.0,1.8791766166687,4.33209180831909,0.0,1.0,1.57642102241516,3.32192802429199,0.0,0.0,4.33209180831909,3.0,0.0,0.365148365497589,4.28445720672607,2.0,0.0,2.66418385505676,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.0831938609480858,0.0,0.0,0.0,-0.0340047217905521,5.0,0.0,0.0,-0.00635155150666833,2.25,0.0,0.40824830532074,145.791488647461,0.0,0.0,0.0,4.0,-0.00124065729323775,0.333333343267441,0.0,0.0,0.0,0.0,128.6171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,1.0,0.0,18.0,0.0,0.0,112.387542724609,0.40824830532074,0.0,0.0,2.0,41.4640045166016,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.182574182748795,0.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.170103460550308,0.0,0.0680413842201233,183.009994506836,0.0,0.0,4.0,0.0340206921100616,0.0,4.56294870376587,0.0,7.77446889877319,0.0,1.0,2.31893181800842,7.66418409347534,0.0,2.82842707633972,1.65669620037079,3.80735492706299,0.0,2.0,10.3283681869507,2.0,0.0,0.874724686145782,5.27602100372314,2.0,0.117851130664349,4.0,0.556683301925659,3.28769373893738,0.0,0.235702261328697,32.0,1.0,0.219416096806526,3.02339601516724,0.0,0.0,0.0,1.0,1.95700311660767,0.159664884209633,0.117851130664349,0.0,1.49162459373474,-0.0666401013731956,5.14285707473755,0.638071179389954,0.0,-0.0237717218697071,1.85185182094574,0.0,0.235702261328697,268.96923828125,0.0,0.0,0.0,1.1851851940155,0.00953202974051237,0.5,4.0,0.0,0.0,0.0,282.950836181641,0.25,0.0,0.0,0.00104735454078764,0.0,0.0,0.0,0.0,0.577350258827209,0.5,1.63299322128296,0.0,41.0,0.0,0.0,346.942077636719,0.741581618785858,0.0,0.0,2.30940103530884,141.178237915039,0.0,0.0,1.04044008255005,0.0,0.0,28.812068939209,0.0,0.0,2.0,13.1400003433228,0.589255630970001,0.0,0.0,0.253933906555176,0.0,0.0340206921100616,42.0,0.0,0.321975260972977,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,1.07810437679291,1.0,0.020833333954215,631.039978027344,,0.908560276031494,24.0,0.035932183265686,0.0,9.28769397735596,,18.0978755950928,0.0,1.0,4.45192527770996,17.3246440887451,0.0,5.08567523956299,2.93806624412537,4.90689039230347,0.0,4.0,22.6567363739014,1.0,0.0,2.08347654342651,11.4222850799561,4.0,0.0,28.5377655029297,1.37852132320404,7.15059566497803,,0.0555555559694767,70.0,28.2019500732422,0.840926766395569,5.7977557182312,0.0,,0.370297998189926,0.75,4.89966726303101,0.658415555953979,0.149926140904427,0.16785891354084,4.07794952392578,-0.297186434268951,13.0666666030884,2.92238688468933,0.0,-0.151007413864136,5.91499996185303,1.0,0.335218489170074,763.774658203125,0.0,0.0,1.57841074466705,2.76543211936951,0.181822091341019,0.428571432828903,5.0,,0.0,0.0,866.915588378906,1.06765961647034,0.0,0.0,-0.0619461983442307,0.883119106292725,0.0,0.0666389688849449,0.608220219612122,0.90824830532074,5.67623996734619,2.03253102302551,0.0,344.0,,0.0,1175.48010253906,2.45892238616943,0.0,0.0,6.35944986343384,1262.45434570312,0.0,,4.10743618011475,0.315235257148743,0.0,994.157470703125,0.0,,2.0,44.7599983215332,5.44137620925903,0.0,,0.765301525592804,0.0,0.0,157.0,0.0,1.01720929145813,1.0,0.0,,0.0 -InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0790459364652634,0.0,0.0,252.029998779297,1.0,0.0,7.0,0.0,0.0,5.3326244354248,0.0,11.3234071731567,0.0,0.333333343267441,2.63764429092407,9.32836818695068,2.0,2.37841415405273,1.683185338974,4.16992521286011,0.0,0.0,11.434928894043,2.0,0.0,0.633461177349091,7.27602100372314,1.0,0.0,9.10283660888672,0.261659920215607,4.16390228271484,0.0,0.0,34.0,5.66418409347534,0.152884989976883,3.48461723327637,1.0,1.0,0.0492352060973644,1.0,1.93373966217041,0.364665746688843,0.0,0.0,0.821975290775299,-0.197417542338371,9.0,0.686886727809906,0.0,-0.0012507796054706,4.83950614929199,1.0,0.230686709284782,286.128723144531,0.0,0.200000002980232,0.235702261328697,5.87755107879639,0.0691153258085251,0.5,1.0,0.0,0.0,0.0,276.873443603516,0.16666667163372,0.0,0.0,-0.0875999107956886,0.0,1.0,0.0,0.816496610641479,0.696923434734344,0.333333343267441,1.59054148197174,0.0,104.0,0.0,0.0,284.188507080078,0.781474411487579,0.0,0.0,1.59054148197174,216.871154785156,0.0,0.0,0.488641947507858,0.0,0.0,158.081512451172,1.0,0.0,0.0,46.5299987792969,0.638071179389954,0.0,0.0,0.142576977610588,0.0,0.0,74.0,0.0,0.0809659138321877,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.437706619501114,0.0,0.102062076330185,685.039978027344,0.0,0.0,13.0,0.0456435456871986,0.0,8.46366691589355,0.0,22.6216793060303,0.0,6.93297576904297,5.31649208068848,16.2803840637207,0.0,5.20517730712891,3.61891603469849,4.70043992996216,0.0,0.0,19.4976005554199,2.0,0.0,2.33032584190369,9.51866149902344,0.0,0.0,17.4268169403076,1.61060583591461,6.3256983757019,1.0,0.102062076330185,56.0,14.9445676803589,1.12576544284821,4.98713827133179,1.0,1.0,0.338345766067505,0.800000011920929,3.51092386245728,0.351793944835663,0.0721687823534012,0.195825710892677,2.66231441497803,-0.274591863155365,11.0769233703613,1.98399388790131,1.0,0.142489314079285,6.45333337783813,0.0,0.169924274086952,627.424743652344,0.0,0.0,0.865742087364197,4.6875,0.000657619850244373,0.444444447755814,6.0,0.0,0.0,0.0,658.900390625,0.0,0.0,0.0,-0.111529730260372,0.569035589694977,0.0,0.0,0.5,0.492799282073975,0.5,0.0,0.0,286.0,0.0,0.0,753.372436523438,0.777317047119141,0.0,0.0,0.0,644.299926757812,0.0,0.0,1.17192828655243,0.0,0.0,504.453338623047,7.0,0.0,0.0,41.8199996948242,1.39430713653564,0.0,0.0,0.299561649560928,0.0,0.0,178.0,0.0,0.410568505525589,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0510310381650925,0.0,0.0,504.010009765625,1.0,0.0,6.0,0.0,0.0,6.44378232955933,0.0,9.77446937561035,0.0,5.67623996734619,3.76478433609009,8.33209228515625,0.0,1.91925978660583,2.51267528533936,4.16992521286011,0.0,0.0,8.66418361663818,2.0,0.0,1.38239216804504,7.11288404464722,2.0,0.0,6.33209180831909,0.800722181797028,4.27005577087402,0.0,0.0,32.0,5.33209180831909,0.441196084022522,3.24318218231201,0.0,0.0,0.212861090898514,0.75,1.63502776622772,0.121041655540466,0.0,0.124472737312317,0.979362547397614,-0.0234891343861818,9.0,0.567513883113861,0.0,-0.0351925380527973,6125.0,1.0,0.144337564706802,354.655151367188,0.0,0.0,0.306186228990555,8.0,-0.00172985868994147,0.428571432828903,5.0,0.0,0.0,0.0,335.078582763672,0.142857149243355,0.0,0.0,-0.000106062878330704,0.20412415266037,0.0,0.0,0.0,0.40824830532074,0.0,3.20884418487549,0.0,114.0,0.0,0.0,317.03271484375,0.288675129413605,0.0,0.0,0.816496610641479,245.973724365234,0.0,0.0,0.20412415266037,0.0,0.0,193.842208862305,5.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,87.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,0.0,553.010009765625,0.0,0.0,6.0,0.0,0.0,7.91370868682861,1.0,52.2580909729004,0.0,9.33325862884521,5.09583711624146,13.6526756286621,0.0,0.0,3.24974751472473,4.16992521286011,0.0,0.0,12.6526756286621,2.0,0.0,2.04791855812073,6.94974756240845,1.0,0.0,11.6526756286621,1.27132034301758,4.41421365737915,0.0,0.0,30.0,10.6526756286621,0.773959219455719,2.76776695251465,0.0,0.0,0.458883464336395,1.0,1.70710682868958,0.0292395427823067,0.0,0.261979609727859,1.03033006191254,-0.011964843608439,9.0,0.603553414344788,0.0,-0.0024591232649982,8.0,0.0,0.0,458.41357421875,0.0,0.0,0.338388353586197,8.0,-0.000189749858691357,0.5,6.0,0.0,0.0,0.0,421.990631103516,0.0,0.0,0.0,-5.97926509726676e-06,0.176776692271233,0.0,0.0,0.0,0.0,0.0,2.07099652290344,0.0,120.0,0.0,0.0,366.785461425781,0.0,0.0,0.0,0.0,310.006652832031,0.0,0.0,0.0,0.0,0.0,252.537536621094,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.419675916433334,1.0,0.0598527938127518,466.019989013672,,0.0,18.0,0.0404723063111305,0.0,8.08999919891357,,16.5489387512207,0.0,13.1246004104614,4.66467666625977,16.9962768554688,1.0,11.2071380615234,3.10200142860413,4.90689039230347,0.0,3.0,21.6604595184326,0.0,0.0,1.99508988857269,10.5102252960205,0.0,0.0,19.9925518035889,1.23905575275421,7.38134145736694,,0.185395404696465,72.0,14.3283681869507,0.808323621749878,6.0347375869751,0.0,,0.311632305383682,1.0,4.93508815765381,0.290042400360107,0.19001992046833,0.165967792272568,3.76968121528625,-0.112794011831284,11.484375,3.02161502838135,,-0.0356454215943813,5.91499996185303,0.0,0.232307806611061,782.235107421875,0.0,0.0,1.68752896785736,3.5,0.0190861020237207,0.5,11.0,,0.0,0.0,869.837524414062,0.0,0.0,0.0,-0.0107425330206752,1.10703253746033,1.0,0.0,0.16666667163372,0.61237245798111,0.965489387512207,0.0,0.0,408.0,,0.0,1089.708984375,1.30585181713104,0.0,0.0,0.0,954.265075683594,0.0,,1.79898548126221,0.0,0.0,682.738464355469,0.0,,9.0,26.2999992370605,2.14255714416504,0.0,,0.375571042299271,0.0,0.0,240.0,0.0,0.420131891965866,0.0,0.0,,0.0 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.685604989528656,2.0,0.0598527938127518,420.010009765625,,0.0,17.0,0.0423489958047867,0.0,7.14336585998535,,13.7744693756104,0.0,12.4071960449219,4.21164083480835,14.3320922851562,0.0,11.3998241424561,2.88317441940308,4.70043992996216,0.0,3.0,18.6641845703125,0.0,0.0,1.9888436794281,9.09601211547852,0.0,0.0,17.9962768554688,1.3354606628418,6.37700986862183,,0.185395404696465,64.0,13.9962759017944,0.861140131950378,5.32368564605713,0.0,,0.345625728368759,0.75,4.43315410614014,0.0752628296613693,0.190371423959732,0.18893301486969,3.60758376121521,-0.0240395702421665,9.55102062225342,2.79330086708069,,-0.0120746847242117,4.48148155212402,0.0,0.220051839947701,761.106994628906,0.0,0.0,1.37313032150269,2.26843094825745,-0.00144939380697906,0.428571432828903,10.0,,,0.0,861.534057617188,0.0,0.0,0.0,-6.77500938763842e-05,0.885919213294983,0.0,0.0426901616156101,0.0,0.538451671600342,2.38110160827637,0.0,0.0,240.0,,0.0,1113.91076660156,1.44017744064331,0.0,0.0,0.0,1015.08331298828,0.0,,2.34362530708313,0.164266422390938,0.0,706.953125,0.0,,9.0,20.2299995422363,3.05891346931458,0.0,,0.491756230592728,,0.0,151.0,0.0,0.650328814983368,0.0,,,0.0 -InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.707446336746216,2.0,0.0240562614053488,466.049987792969,,0.142857149243355,22.0,0.0379451513290405,0.0,8.4423942565918,,18.4578647613525,0.0,1.65096366405487,4.15970230102539,17.1587371826172,2.0,8.09800910949707,2.78519296646118,4.90689039230347,0.0,3.0,23.2096767425537,0.0,0.0,1.8779730796814,11.4222850799561,2.0,0.0,25.8194751739502,1.10339856147766,7.09575414657593,,0.0680413842201233,70.0,22.0960388183594,0.63902074098587,5.98533487319946,0.0,,0.30256861448288,0.800000011920929,5.09976768493652,0.582494854927063,0.146608799695969,0.149044290184975,3.45949649810791,-0.358845949172974,13.0666666030884,2.35127067565918,0.0,0.189940884709358,5.91499996185303,0.0,0.322168797254562,723.374877929688,0.0,0.142857149243355,1.43741416931152,3.22560000419617,-0.146317437291145,0.444444447755814,4.0,,0.0,0.0,813.697204589844,0.111111111938953,0.0,0.0,0.0311554539948702,1.00514221191406,0.0,0.0499732792377472,1.06904494762421,1.00985622406006,4.50879764556885,1.34164083003998,0.0,378.0,,0.0,1074.78247070312,2.60575413703918,0.0,0.0,2.45254445075989,1065.10693359375,0.0,,3.60367035865784,0.310301214456558,0.0,779.27294921875,0.0,,3.0,78.620002746582,4.26016139984131,0.0,0.0,0.649527430534363,0.0,0.0,195.0,0.0,0.730073213577271,2.0,0.0,,1.0 -InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.219784736633301,1.0,0.0320750139653683,439.010009765625,,0.0,9.0,0.0226804614067078,0.0,6.30096483230591,,10.3599882125854,0.0,8.73702907562256,3.67845058441162,10.3323707580566,0.0,4.19535875320435,2.26592874526978,4.32192802429199,0.0,1.0,11.3323707580566,3.0,0.0,1.42194879055023,7.23420429229736,1.0,0.0,9.33237075805664,0.865199267864227,4.93185186386108,,0.102062076330185,42.0,6.33237028121948,0.566729784011841,3.64626431465149,0.0,,0.216090485453606,0.75,2.69067072868347,0.0639992132782936,0.0721687823534012,0.0985707640647888,1.96861410140991,-0.0352865159511566,8.10000038146973,1.51341998577118,,-9.65110884862952e-05,4.76033067703247,0.0,0.117851130664349,493.571624755859,0.0,0.0,0.637136876583099,3.11111116409302,0.00272820144891739,0.428571432828903,5.0,,,0.0,513.463195800781,0.0,0.0,0.0,0.000587192887905985,0.348461717367172,0.0,0.0,0.0,0.20412415266037,0.0,1.71464776992798,0.0,133.0,,0.0,573.573486328125,0.433012694120407,0.0,0.0,0.25,459.897857666016,0.0,,0.61237245798111,0.0,0.0,283.881530761719,2.0,,5.0,12.0299997329712,0.679412364959717,0.0,,0.19500832259655,1.0,0.0,107.0,0.0,0.227559179067612,0.0,0.0,,0.0 -InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,0.0,80.0199966430664,0.0,0.0,2.0,0.0,0.0,4.38910722732544,0.0,20.4255065917969,0.0,2.38110160827637,2.60356736183167,7.90347480773926,0.0,0.0,1.48744678497314,3.32192802429199,0.0,0.0,6.90347480773926,2.0,0.0,0.801783740520477,4.12132024765015,0.0,0.0,5.90347480773926,0.454568654298782,2.41421365737915,2.0,0.0,14.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0903814658522606,0.0,0.0,0.353553384542465,-0.0295781865715981,5.0,0.0,0.0,0.00195493409410119,4.0,0.0,0.0,200.150161743164,0.0,0.0,0.0,4.0,-0.0432625934481621,0.5,1.0,0.0,0.0,0.0,170.222457885742,0.0,0.0,0.0,0.0256951116025448,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,121.519538879395,0.0,0.0,0.0,0.0,71.864372253418,0.0,0.0,0.0,0.0,0.0,26.7819194793701,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.88101726770401,1.0,0.0277777779847383,744.02001953125,,0.0,16.0,0.0402003787457943,0.0,8.3251485824585,,14.1344566345215,0.0,7.53310680389404,4.70076417922974,13.8306474685669,0.0,6.63657808303833,3.14227938652039,4.70043992996216,0.0,2.0,16.9968338012695,5.0,0.0,2.11844277381897,9.68179798126221,2.0,0.0,16.885835647583,1.41516482830048,6.27438688278198,,0.0833333358168602,58.0,14.9965543746948,0.807111203670502,4.98886060714722,0.0,,0.368726044893265,0.75,3.8274667263031,0.182959020137787,0.131445854902267,0.149900645017624,3.05313229560852,-0.0835202634334564,11.0769233703613,2.17226195335388,,-0.0733458921313286,5.671875,0.0,0.353005677461624,735.133911132812,0.0,0.0,1.09743714332581,3.32409977912903,0.0936850756406784,0.428571432828903,5.0,,0.0,0.0,802.529052734375,0.16666667163372,0.0,0.0,-0.0171103980392218,0.571653723716736,0.0,0.0372678004205227,0.0,0.622008442878723,0.5,3.99947214126587,0.0,254.0,,0.0,998.58935546875,1.34078931808472,0.0,0.0,1.54438960552216,945.961547851562,0.0,,2.08528590202332,0.0833333358168602,0.0,718.9970703125,3.0,,4.0,23.4699993133545,2.52520251274109,0.0,,0.68522834777832,0.0,0.0,140.0,0.0,0.902071118354797,0.0,0.0,,0.0 -InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.268728733062744,1.0,0.0,305.019989013672,1.0,0.0,5.0,0.0,0.0,5.8164963722229,0.0,9.54893779754639,0.0,0.0,2.61237239837646,7.99627590179443,1.0,0.0,2.70601606369019,4.0,0.0,0.0,12.434928894043,4.0,0.0,0.449914962053299,6.78445720672607,4.0,0.0,5.33209180831909,0.431186228990555,3.41650223731995,0.0,0.0,34.0,6.99627590179443,0.0,4.15863132476807,0.0,1.0,0.0,1.0,1.0206207036972,0.262800455093384,0.0,0.0,1.22474491596222,-0.147773697972298,8.0,0.0,0.0,0.0218530427664518,2.51999998092651,0.0,1.19570577144623,285.093475341797,0.0,0.0,0.0,7.19999980926514,0.00903296656906605,0.5,0.0,0.0,0.0,0.20412415266037,283.114807128906,2.12132024765015,0.0,0.0,-0.0145125342532992,0.0,0.0,0.0,0.5,1.96890842914581,0.0,0.0,0.0,66.0,0.0,0.0,345.736572265625,0.816496610641479,0.353553384542465,0.5,1.75476539134979,174.611709594727,1.0,0.0,2.04124140739441,0.0,3.03934264183044,157.377151489258,0.0,0.0,0.0,26.2999992370605,1.0206207036972,0.0,0.0,0.347852885723114,0.0,0.0,45.0,0.0,0.65824830532074,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0510310381650925,0.0,0.0,957.010009765625,1.0,0.0,9.0,0.0,0.0,8.56510257720947,0.0,12.7744693756104,0.0,11.2405834197998,5.26478433609009,11.3320922851562,0.0,2.12520051002502,3.57333540916443,4.58496236801147,0.0,0.0,11.6641836166382,2.0,0.0,2.13239216804504,9.23420429229736,2.0,0.0,9.33209228515625,1.33105230331421,5.77005577087402,0.0,0.0,44.0,8.33209228515625,0.816196084022522,4.30384254455566,0.0,0.0,0.488749444484711,1.0,2.38502788543701,0.121041655540466,0.0,0.283098042011261,1.50969266891479,-0.0234891343861818,12.0,0.942513883113861,0.0,-0.0351925380527973,9.09090900421143,1.0,0.144337564706802,529.013122558594,0.0,0.0,0.578069627285004,11.1111106872559,-0.00172985868994147,0.5,8.0,0.0,0.0,0.0,509.270263671875,0.100000001490116,0.0,0.0,-0.000106062878330704,0.346256941556931,0.0,0.0,0.0,0.40824830532074,0.0,3.70501327514648,0.0,277.0,0.0,0.0,490.815856933594,0.288675129413605,0.0,0.0,0.666666686534882,418.455322265625,0.0,0.0,0.20412415266037,0.0,0.0,364.2529296875,8.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,169.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.499412149190903,0.0,0.0277777779847383,88.0199966430664,,0.0,8.0,0.0629940778017044,0.0,5.57718801498413,,23.4255065917969,0.0,3.96540641784668,2.96124362945557,11.9034748077393,0.0,4.29827976226807,2.22850894927979,4.0,0.0,2.0,17.8069496154785,0.0,0.0,1.5802811384201,5.98312759399414,0.0,0.0,23.519702911377,0.710761308670044,3.80453038215637,,0.0833333358168602,36.0,5.90347480773926,0.401763767004013,3.23902487754822,0.0,,0.125988155603409,0.333333343267441,2.54033637046814,0.0880997404456139,0.16666667163372,0.0357142873108387,1.50166130065918,-0.0181152038276196,6125.0,1.02437734603882,0.0,-0.0434028655290604,2.51999998092651,0.0,0.327326834201813,465.98779296875,0.0,0.0,0.333333343267441,1.48760330677032,0.0181152038276196,0.25,6.0,,0.0,0.0,499.026611328125,0.0,0.0,0.0,-0.000647004751954228,0.0833333358168602,0.0,0.107142858207226,0.0,0.471404522657394,1.0,0.0,0.0,60.0,,0.0,592.494567871094,1.13807117938995,0.0,0.0,0.0,415.419647216797,0.0,0.0,1.04044008255005,0.16666667163372,0.0,88.9577713012695,0.0,0.0,4.0,0.0,1.13807117938995,0.0,0.0,0.749118208885193,0.0,0.0,54.0,0.0,0.541612565517426,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.661516904830933,2.0,0.0973204374313354,271.010009765625,,0.0,12.0,0.0958541482686996,0.0,5.83396482467651,,10.3599882125854,0.0,4.74510288238525,3.34783101081848,11.3323707580566,0.0,7.38313722610474,2.45836067199707,4.32192802429199,0.0,1.0,15.498556137085,2.0,0.0,1.72617423534393,6.97469139099121,1.0,0.0962250456213951,12.498556137085,1.1555849313736,4.87700986862183,,0.315641134977341,52.0,6.16618537902832,0.672223746776581,4.26302528381348,0.0,,0.279937505722046,0.666666686534882,3.69157242774963,0.0622827783226967,0.38745841383934,0.13916403055191,3.03493571281433,-0.0308242123574018,6.69421482086182,2.13674974441528,0.0,-0.00169018271844834,2.55999994277954,0.0,0.281056076288223,536.51611328125,0.0,0.0,1.11337172985077,1.12000000476837,0.00120272336062044,0.400000005960464,5.0,,0.0,0.0,617.321228027344,0.0,0.0,0.0,0.000168103608302772,0.676115989685059,0.0,0.0603005662560463,0.0,0.538451671600342,2.38110160827637,1.45452690124512,0.0,106.0,,0.0,836.367919921875,1.44017744064331,0.0,0.0,1.65096366405487,612.17578125,0.0,0.0,2.30670714378357,0.164266422390938,0.0,275.505218505859,0.0,0.0,5.0,12.8900003433228,2.47490763664246,0.0,1.0,0.593573749065399,0.0,0.0322748608887196,83.0,0.0,0.748690009117126,0.0,1.0,,0.0 -InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,1.33568215370178,2.0,0.080686129629612,689.02001953125,1.0,0.0,26.0,0.0867257416248322,0.0,9.29710578918457,,18.5489387512207,0.0,12.5060062408447,5.68246126174927,19.9962768554688,0.0,16.5180625915527,4.1406364440918,5.08746290206909,0.0,3.0,27.9925518035889,0.0,0.0,2.99884247779846,11.6649255752563,0.0,0.0,28.6567363739014,2.12662243843079,8.343337059021,0.0,0.240950956940651,90.0,23.7670211791992,1.49530744552612,7.3152494430542,1.0,1.0,0.779245018959045,0.800000011920929,6.2953028678894,0.288962483406067,0.332161635160446,0.480264037847519,5.40602111816406,-0.0752806514501572,12.055401802063,4.47794342041016,0.0,-0.0695564672350883,5.32544374465942,1.0,0.382821500301361,1063.77868652344,0.0,0.0,2.79184579849243,2.55999994277954,-0.0971694737672806,0.444444447755814,12.0,0.0,0.0,0.0,1245.64038085938,0.0,0.0,0.0,0.0984468162059784,2.03778409957886,0.0,0.0656214579939842,0.25,0.871785044670105,5.08567523956299,0.0,0.0,500.0,0.0,0.0,1713.26086425781,2.28752446174622,0.0,0.0,0.0,1672.50402832031,0.0,0.0,3.82268643379211,0.247599765658379,0.0,1278.41625976562,1.0,0.0,9.0,26.2999992370605,5.43558216094971,0.0,0.0,0.842227101325989,0.0,0.0,259.0,0.0,1.13913536071777,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.954155564308167,0.0,0.0641500279307365,443.019989013672,,0.0,15.0,0.067998893558979,0.0,8.89349842071533,,26.2555065155029,0.0,12.7378730773926,6.00496053695679,24.4673233032227,0.0,7.16293048858643,4.5022759437561,4.80735492706299,0.0,2.0,28.0187110900879,0.0,0.0,3.4992253780365,9.63998222351074,0.0,0.0,28.3582820892334,2.48962092399597,6.94948959350586,,0.20412415266037,66.0,20.0187110900879,1.80199110507965,5.58542203903198,0.0,,1.03439390659332,0.800000011920929,4.43265295028687,0.0210604071617126,0.144337564706802,0.643533170223236,3.42303419113159,1.19434653242934e-05,10.5155553817749,2.70790815353394,0.0,-0.0130092343315482,5.77777767181396,0.0,0.35333263874054,1181.72241210938,0.0,0.0,1.28445708751678,3.59183669090271,-0.000758019974455237,0.444444447755814,12.0,,0.0,0.0,1296.48864746094,0.0,0.0,0.0,0.00238864263519645,0.870790839195251,0.0,0.0,0.0,0.40824830532074,0.333333343267441,0.0,0.0,343.0,,0.0,1554.90222167969,0.866025388240814,0.0,0.0,0.0,1333.18139648438,0.0,,1.18728744983673,0.0,0.0,926.999145507812,0.0,0.0,10.0,50.5999984741211,1.33742988109589,0.0,0.0,0.782525181770325,0.0,0.0,212.0,0.0,0.973070681095123,0.0,0.0,,0.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.442889362573624,0.0,0.0240562614053488,133.070007324219,,0.0,18.0,0.0322748608887196,0.0,6.20668458938599,,17.592321395874,0.0,1.65096366405487,3.13915109634399,15.8783264160156,0.0,5.85380077362061,2.18723678588867,4.70043992996216,0.0,3.0,22.2062301635742,0.0,0.0,1.36651206016541,10.0080718994141,0.0,0.0,22.5391273498535,0.771622776985168,6.01974439620972,,0.0680413842201233,62.0,19.2301235198975,0.457786589860916,5.70230436325073,0.0,,0.180733203887939,1.0,4.09772968292236,0.227556213736534,0.146608799695969,0.0535559467971325,2.92551803588867,0.0273439045995474,11.0769233703613,2.08057975769043,0.0,-0.0364428348839283,4.48148155212402,0.0,0.278170645236969,471.629699707031,0.0,2.25160002708435,1.45856332778931,2.72108840942383,-0.0637168735265732,0.5,6.0,,0.0,0.0,537.211364746094,0.0,0.25,0.0,-0.0878850296139717,0.481853455305099,0.0,0.0398475527763367,0.0,1.20511829853058,1.65096366405487,0.0,0.0,240.0,,0.0,708.5,2.49942326545715,0.0,0.0,0.0,645.054443359375,0.0,,3.04623436927795,0.398974478244781,0.0,401.604095458984,0.0,0.0,3.0,111.870002746582,3.673011302948,0.0,0.0,0.478860557079315,0.0,0.0,123.0,0.0,0.46395468711853,0.0,0.0,,0.0 -InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,195.009994506836,1.0,0.0,4.0,0.0,0.0,4.32246208190918,0.0,6.77446889877319,0.0,0.5,2.32544445991516,5.33209180831909,0.0,2.0,1.24578189849854,3.58496260643005,0.0,0.0,5.66418409347534,2.0,0.0,0.788675129413605,4.99156379699707,2.0,0.0,4.66418409347534,0.25,2.80806040763855,0.0,0.0,20.0,1.0,0.0,1.92166829109192,0.0,0.0,0.0,1.0,1.39384686946869,0.119878880679607,0.0,0.0,0.288675129413605,-0.0240364763885736,6.0,0.0,0.0,-0.0320155173540115,3.20000004768372,1.0,0.102062076330185,186.413360595703,0.0,0.0,0.0,3.0,-0.00395995611324906,0.5,2.0,0.0,0.0,0.0,168.843612670898,0.25,0.0,0.0,7.25067948224023e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,2.30940103530884,0.0,31.0,0.0,0.0,154.640029907227,0.577350258827209,0.0,0.0,1.0,104.504852294922,0.0,0.0,0.288675129413605,0.0,0.0,25.5056571960449,2.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.20412415266037,0.0,0.0,29.0,0.0,0.102062076330185,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.647317230701447,0.0,0.0240562614053488,97.0299987792969,,0.0,10.0,0.0653127580881119,0.0,5.94705104827881,,25.1999759674072,0.0,1.65096366405487,3.09553408622742,13.2355670928955,0.0,5.85380077362061,2.43936944007874,4.16992521286011,0.0,3.0,20.471134185791,0.0,0.0,1.44755816459656,6.85337114334106,0.0,0.0,21.4031200408936,0.889762163162231,4.19837713241577,,0.0680413842201233,42.0,15.9483203887939,0.45963317155838,3.87279200553894,0.0,,0.184196949005127,0.666666686534882,2.86036610603333,0.169176921248436,0.20412415266037,0.0121987508609891,1.81676292419434,-0.031750924885273,7.11111116409302,1.33160018920898,0.0,-0.0476965717971325,2.72222232818604,0.0,0.417195379734039,505.498382568359,0.0,0.0,0.504473328590393,1.70414197444916,-0.00949721224606037,0.400000005960464,6.0,,0.0,0.0,550.802978515625,0.0,0.0,0.0,-0.0316599793732166,0.0680413842201233,0.0,0.0422577112913132,0.0,0.760079681873322,1.65096366405487,0.0,0.0,84.0,,0.0,683.856628417969,1.47827804088593,0.0,0.0,0.0,516.554626464844,0.0,,1.55802857875824,0.16666667163372,0.0,180.296020507812,0.0,,3.0,20.2299995422363,2.07593297958374,0.0,0.0,0.600843489170074,0.0,0.0,67.0,0.0,0.642969727516174,0.0,0.0,,0.0 -InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.408340811729431,1.0,0.0320750139653683,352.019989013672,,0.0,13.0,0.0160375069826841,0.0,6.91035461425781,,13.5489377975464,0.0,6.94562911987305,3.776038646698,12.6641836166382,0.0,7.42840480804443,2.66799354553223,4.58496236801147,0.0,1.0,16.3283672332764,1.0,0.0,1.50526690483093,8.97469139099121,1.0,0.0,14.3283681869507,0.952211737632751,5.69837713241577,,0.102062076330185,54.0,13.1028366088867,0.557985067367554,5.00492286682129,0.0,,0.211041703820229,0.75,3.29775738716125,0.252506524324417,0.0589255653321743,0.103326462209225,2.63922262191772,-0.0309891533106565,10.0833330154419,1.70239102840424,,-0.072013258934021,4.88888883590698,2.0,0.299839675426483,567.588928222656,0.0,0.25,0.770759522914886,3.515625,-0.0753834694623947,0.428571432828903,6.0,,,0.0,613.4287109375,0.0,0.0,0.0,0.055590596050024,0.461675941944122,0.0,0.0240562614053488,0.0,0.810617208480835,1.65096366405487,1.24381601810455,0.0,209.0,,0.0,744.015930175781,1.22533845901489,0.0,0.0,1.31037068367004,630.649169921875,0.0,,1.79251325130463,0.117851130664349,0.0,458.708984375,1.0,,5.0,34.1399993896484,2.00341844558716,0.0,,0.380757808685303,0.0,0.0,129.0,0.0,0.426263362169266,2.0,0.0,,0.0 -InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,358.010009765625,0.0,0.0,4.0,0.0,0.0,4.98274755477905,0.0,7.77446889877319,0.0,5.67623996734619,3.02333450317383,6.33209180831909,0.0,0.0,1.78426694869995,3.80735492706299,0.0,0.0,5.33209180831909,2.0,0.0,1.01166725158691,5.5355339050293,1.0,0.0,4.33209180831909,0.538580119609833,3.41421365737915,0.0,0.0,22.0,3.33209204673767,0.255833625793457,2.06066012382507,0.0,0.0,0.079056940972805,1.0,1.20710682868958,0.0834003686904907,0.0,0.0,0.676776707172394,-0.0336307436227798,7.0,0.353553384542465,0.0,-0.00744553282856941,6.0,0.0,0.0,244.452728271484,0.0,0.0,0.176776692271233,6.0,-0.000603174732532352,0.5,4.0,0.0,0.0,0.0,221.340866088867,0.0,0.0,0.0,-2.04328189283842e-05,0.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,183.447982788086,0.0,0.0,0.0,0.0,138.919921875,0.0,0.0,0.0,0.0,0.0,93.698486328125,5.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.854152739048004,1.0,0.020833333954215,218.070007324219,,0.0,21.0,0.0487841814756393,0.0,7.12933444976807,,18.592321395874,0.0,0.5,3.55581760406494,16.8783264160156,0.0,5.11154460906982,2.64462018013,4.80735492706299,0.0,4.0,24.2062301635742,1.0,0.0,1.67264795303345,10.8783149719238,1.0,0.0,25.8712196350098,0.986880838871002,6.43042802810669,,0.0555555559694767,68.0,22.5624942779541,0.590907156467438,6.2197732925415,0.0,,0.237114802002907,0.5,4.62147760391235,0.227330312132835,0.17526113986969,0.0840884298086166,3.19825744628906,0.0268555823713541,12.0714282989502,2.52186107635498,,-0.0362643748521805,4.67999982833862,0.0,0.413860201835632,569.2880859375,0.0,2.25160002708435,1.48944389820099,2.75,-0.0636100769042969,0.333333343267441,5.0,,0.0,0.0,654.679321289062,0.0,0.25,0.0,-0.0861112475395203,0.650820195674896,0.0,0.0698895081877708,0.0,1.39756846427917,3.53277564048767,0.70710676908493,0.0,286.0,,0.0,891.355834960938,3.07431793212891,0.0,0.0,1.94196712970734,853.014221191406,0.0,,3.72613835334778,0.517399609088898,0.0,567.191162109375,0.0,,2.0,111.870002746582,5.50993871688843,0.0,,0.71903783082962,0.0,0.0,134.0,0.0,0.770713925361633,0.0,0.0,,0.0 -InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,0.0,0.0,205.009994506836,0.0,0.0,2.0,0.0,0.0,3.86180734634399,0.0,5.35998821258545,0.0,0.0,2.026038646698,4.16618537902832,0.0,1.0,1.38553214073181,3.32192802429199,0.0,0.0,4.33237028121948,2.0,0.0,0.643950521945953,4.28445720672607,2.0,0.0,2.16618514060974,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.0270461514592171,0.0,0.0,0.0,-0.00855119153857231,5.0,0.0,0.0,-0.00479202764108777,2.25,0.0,0.235702261328697,167.088851928711,0.0,0.0,0.0,4.0,-0.000179856477188878,0.333333343267441,2.0,0.0,0.0,0.0,146.767623901367,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,1.41421353816986,0.0,18.0,0.0,0.0,127.914947509766,0.40824830532074,0.0,0.0,1.41421353816986,53.1194877624512,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.235702261328697,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.74079990386963,1.0,0.0125000001862645,916.049987792969,1.0,0.0,26.0,0.0339611135423183,0.5,9.89577293395996,0.0,19.0433826446533,0.0,1.65096366405487,5.52292728424072,17.6610164642334,2.0,4.6288104057312,4.52157688140869,5.0,0.0,0.0,26.570405960083,3.0,2.38110160827637,3.01117062568665,12.3449354171753,3.0,0.0,30.3180313110352,1.77189135551453,7.41955661773682,0.0,0.0481125228106976,78.0,27.7555408477783,1.13936233520508,6.89791011810303,1.0,0.0,0.693178296089172,1.0,5.3201150894165,0.408514052629471,0.212378948926926,0.138148695230484,4.18235349655151,-0.299252420663834,14.0625,2.53088140487671,2.0,0.287437975406647,5.55765581130981,0.0,0.975849807262421,929.873413085938,0.0,0.75,1.98396909236908,3.02972650527954,-0.339144915342331,0.5,3.0,0.0,0.0,0.0625,1059.33142089844,0.721124768257141,0.0,0.0,0.154185548424721,0.504473328590393,0.0,0.120710678398609,0.0,1.62954914569855,1.98270320892334,3.20689177513123,0.0,418.0,0.0,0.025000000372529,1469.98852539062,3.66228413581848,0.0833333358168602,2.30940103530884,3.23092126846313,1524.26782226562,1.0,0.0,5.82971620559692,0.537457466125488,0.944940805435181,1117.29040527344,3.0,0.0,0.0,82.25,6.42111015319824,0.117851130664349,0.0,1.68842089176178,0.0,0.0,186.0,0.0,1.95856809616089,3.0,0.0,2.0,0.0 -InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,1.49812734127045,0.0,0.0,385.019989013672,0.0,0.0,5.0,0.0,0.0,7.27469635009766,0.0,20.2555065155029,0.0,0.0,4.6569766998291,16.4673233032227,0.0,0.0,4.90007734298706,4.0,0.0,0.0,18.0187110900879,4.0,0.0,2.96936440467834,6.56891393661499,4.0,0.0,11.6791410446167,1.49812734127045,3.62589764595032,0.0,0.0,30.0,4.0,1.49812734127045,3.3650438785553,2.0,0.0,0.0,0.666666686534882,1.32136726379395,0.0211567878723145,0.0,0.0,0.666666686534882,0.0001715820399113,8.0,0.666666686534882,0.0,-0.0134859783574939,3.9375,0.0,1.22398006916046,641.813232421875,0.0,0.0,0.0,7.19999980926514,-0.000799812085460871,0.400000005960464,2.0,2.0,0.0,0.0,626.6025390625,1.62865054607391,0.0,0.0,0.00290758442133665,0.0,0.0,0.0,0.0,0.816496610641479,0.333333343267441,0.0,0.0,74.0,0.0,0.0,624.65625,0.577350258827209,0.0,0.0,4.0,409.367797851562,0.0,0.0,0.333333343267441,0.0,0.0,290.205688476562,0.0,0.0,0.0,50.5999984741211,0.666666686534882,0.0,0.0,1.29741632938385,0.0,0.0,56.0,0.0,0.749063670635223,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0340206921100616,0.0,0.0,566.02001953125,1.0,0.0,9.0,0.0,0.0,7.13648748397827,0.0,12.5489377975464,0.0,6.10058832168579,4.10095357894897,10.9962759017944,2.0,2.00414514541626,2.4322817325592,4.45943164825439,0.0,0.0,11.7707452774048,2.0,0.0,1.40887856483459,8.52709770202637,1.0,0.0,10.3283681869507,0.760525345802307,5.30806064605713,0.0,0.0,40.0,7.66418409347534,0.412772625684738,3.71630859375,0.0,1.0,0.188012078404427,0.800000011920929,2.49740028381348,0.272670775651932,0.0,0.0924824476242065,1.30047678947449,-0.184270486235619,11.0,0.794575989246368,0.0,0.0762014463543892,8.10000038146973,1.0,0.0481125228106976,421.639038085938,0.0,0.0,0.473461717367172,7.90123462677002,-0.0233154874294996,0.444444447755814,4.0,0.0,0.0,0.0,403.521545410156,0.111111111938953,0.0,0.0,-0.00465518468990922,0.267537385225296,1.0,0.0,0.5,0.288675129413605,0.0,3.24871182441711,0.0,206.0,0.0,0.0,388.178955078125,0.492799282073975,0.0,0.0,0.534522473812103,340.226745605469,0.0,0.0,0.348461717367172,0.0,0.0,274.882537841797,5.0,0.0,0.0,26.2999992370605,0.246399641036987,0.0,0.0,0.0680413842201233,0.0,0.0,137.0,0.0,0.0481125228106976,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,,1.0,0.020833333954215,86.0400009155273,,0.0,15.0,0.101565323770046,0.0,8.47704982757568,,98.6506423950195,0.0,1.5,4.31587505340576,22.8036289215088,0.0,6.60385465621948,3.60897612571716,4.45943164825439,0.0,4.0,38.4410705566406,0.0,0.0,2.3549702167511,8.43072128295898,0.0,0.0,54.3312072753906,1.81652009487152,5.14706563949585,,0.0555555559694767,52.0,75.5332565307617,0.695075154304504,4.55936288833618,0.0,,0.465284466743469,0.5,3.78272390365601,0.246697813272476,0.205950379371643,0.0776064842939377,2.47126626968384,-0.02916538156569,9.09090900421143,1.70471298694611,,-0.0739815384149551,3.59999990463257,0.0,0.706181764602661,792.205749511719,0.0,0.0,0.922798097133636,1.9753086566925,0.0212206728756428,0.333333343267441,5.0,,,0.0,884.969421386719,0.0,0.0,0.0,-0.0908070653676987,0.300789654254913,0.0,0.12677313387394,0.0,0.867978751659393,3.53277564048767,0.0,0.0,148.0,,0.0,1152.01550292969,2.11262774467468,0.0,0.0,0.0,1014.08013916016,0.0,,2.67232036590576,0.272165536880493,0.0,511.976257324219,0.0,,2.0,44.0200004577637,3.43565249443054,0.0,,1.22522139549255,,0.0,99.0,0.0,1.95103788375854,0.0,,,0.0 -InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.223606795072556,0.0,0.0559016987681389,319.019989013672,0.0,0.0,5.0,0.0559016987681389,0.0,4.7756404876709,0.0,7.71997594833374,0.333333343267441,3.30192732810974,2.78677582740784,7.83092641830444,0.0,0.0,2.05327582359314,3.80735492706299,0.0,0.0,8.66474056243896,4.0,0.0,1.34060156345367,5.11288404464722,1.0,0.0,5.35998821258545,0.776637971401215,3.3938467502594,0.0,0.102062076330185,30.0,1.16618525981903,0.493524074554443,2.74318218231201,0.0,0.0,0.111803397536278,0.333333343267441,1.89384686946869,0.165817841887474,0.102062076330185,0.0,1.30671286582947,-0.0994803160429001,5.14285707473755,0.901047587394714,0.0,-0.0603664331138134,2.34375,0.0,0.223606795072556,310.783996582031,0.0,0.0,0.20412415266037,1.5,0.0962349399924278,0.25,0.0,0.0,0.0,0.0,320.300476074219,0.0,0.0,0.0,-0.0192971155047417,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.63299322128296,0.0,42.0,0.0,0.0,356.254455566406,0.40824830532074,0.0,0.0,0.0,213.61393737793,0.0,0.0,0.433012694120407,0.0,0.0,35.7094421386719,4.0,1.0,0.0,15.2700004577637,0.40824830532074,0.0,0.0,0.31622776389122,1.0,0.0,45.0,0.0,0.269917279481888,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.328890919685364,0.0,0.0320750139653683,328.010009765625,,0.0,9.0,0.0143443830311298,0.0,5.83396482467651,,9.35998821258545,0.0,6.08364343643188,3.02871751785278,9.49855613708496,0.0,3.04182171821594,2.22997641563416,4.16992521286011,0.0,1.0,11.3323707580566,0.0,0.0,1.27259135246277,6.69023466110229,2.0,0.0,9.33237075805664,0.72613650560379,4.30453062057495,,0.102062076330185,40.0,5.16618537902832,0.414273083209991,3.6421070098877,0.0,,0.128069564700127,0.666666686534882,2.59263896942139,0.0936712920665741,0.0589255653321743,0.0573775321245193,1.80083346366882,-0.062448363751173,7.11111116409302,1.25044357776642,,0.0101056341081858,3.23966932296753,0.0,0.298142403364182,452.774993896484,0.0,0.0,0.451184451580048,2.0,0.00502008385956287,0.400000005960464,6.0,,,0.0,480.069946289062,0.5,0.0,0.0,0.000470615632366389,0.235702261328697,0.0,0.0745356008410454,0.0,0.5,0.0,2.68246150016785,0.0,88.0,,0.0,570.351928710938,1.04044008255005,0.0,0.0,1.0,441.315216064453,0.0,,1.05473780632019,0.16666667163372,0.0,213.384414672852,0.0,,5.0,3.24000000953674,1.04044008255005,0.0,,0.493336379528046,,0.0,69.0,0.0,0.395739376544952,0.0,,,0.0 -InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.815781891345978,0.0,0.0510310381650925,233.029998779297,0.0,0.0,7.0,0.125738486647606,0.0,6.16263151168823,1.0,51.9780654907227,0.0,1.65096366405487,3.65749669075012,14.1512308120728,1.0,4.24264049530029,3.29037189483643,4.0,0.0,0.0,22.1638946533203,1.0,0.0,2.02608823776245,5.98312759399414,0.0,0.0,19.9094829559326,1.11613798141479,3.78769373893738,0.0,0.0833333358168602,36.0,7.81886053085327,0.918734669685364,3.3650438785553,1.0,0.0,0.251476973295212,0.666666686534882,2.30453038215637,0.114943027496338,0.16666667163372,0.0,1.4267463684082,-0.0504700802266598,6125.0,1.30473780632019,0.0,-0.00440049171447754,2.51999998092651,0.0,0.655335068702698,484.582885742188,0.0,0.0,0.333333343267441,1.79999995231628,0.0117171900346875,0.400000005960464,3.0,0.0,0.0,0.0,512.491394042969,0.0,0.0,0.5,-0.0325699672102928,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,0.0,0.0,599.881958007812,0.816496610641479,0.0,0.0,0.0,396.723083496094,0.0,0.0,0.760079681873322,0.0,0.0,105.12735748291,3.0,0.0,0.0,35.8800010681152,1.13807117938995,0.0,0.0,0.809365212917328,1.0,0.0,58.0,0.0,0.658991515636444,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.17672204971313,0.0,0.020833333954215,79.0400009155273,,0.0,13.0,0.0801852867007256,0.0,7.00359439849854,,33.9127311706543,0.0,0.5,3.57914757728577,16.1873035430908,0.0,5.11154460906982,2.9688777923584,4.32192802429199,0.0,4.0,26.3746089935303,0.0,0.0,1.77611458301544,7.72361469268799,0.0,0.0,31.2385787963867,1.35156226158142,4.60906076431274,,0.0555555559694767,48.0,36.3255653381348,0.493614852428436,4.39026069641113,0.0,,0.306730449199677,0.666666686534882,3.34344482421875,0.224122390151024,0.222222223877907,0.0211288556456566,2.35571956634521,-0.0252691581845284,8.10000038146973,1.30466866493225,,-0.0815110579133034,2.93877553939819,0.0,0.572210788726807,646.325500488281,0.0,0.0,0.69780433177948,1.75,-0.0452231466770172,0.400000005960464,6.0,,,0.0,719.2841796875,0.0,0.0,0.0,0.00426270300522447,0.111111111938953,0.0,0.0731925070285797,0.0,0.952529728412628,3.53277564048767,0.0,0.0,110.0,,0.0,932.21142578125,2.00613451004028,0.0,0.0,0.0,777.693481445312,0.0,,2.69851565361023,0.272165536880493,0.0,346.188537597656,0.0,,2.0,20.2299995422363,3.27736973762512,0.0,,0.854016959667206,0.0,0.0,76.0,0.0,1.26715743541718,0.0,,,0.0 -InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.182033777236938,0.0,0.0277777779847383,217.020004272461,,0.0,9.0,0.0243879016488791,0.0,5.18736553192139,,10.8620319366455,0.0,3.30192732810974,2.76034951210022,9.91415596008301,0.0,5.65685415267944,1.75689303874969,4.16992521286011,0.0,2.0,12.4959411621094,0.0,0.0,1.13289678096771,6.69023466110229,1.0,0.0,10.4959411621094,0.616555273532867,4.3256983757019,,0.0833333358168602,40.0,4.74797058105469,0.365979224443436,3.53414583206177,0.0,,0.128385365009308,1.0,2.7127788066864,0.15069717168808,0.142258897423744,0.0277777779847383,1.73736357688904,-0.0612408742308617,7.11111116409302,1.37377345561981,0.0,-0.00498858978971839,3.23966932296753,0.0,0.146327406167984,379.875885009766,0.0,0.0,0.686886727809906,2.0,-0.00830716174095869,0.5,6.0,,0.0,0.0,404.299652099609,0.0,0.0,0.0,-0.0444905161857605,0.117851130664349,0.0,0.0,0.0,0.492799282073975,0.333333343267441,1.15470051765442,0.0,90.0,,0.0,478.451812744141,0.901047587394714,0.0,0.0,0.63245552778244,363.579742431641,0.0,0.0,0.937443673610687,0.0,0.0,143.838577270508,0.0,0.0,4.0,12.0299997329712,1.06903564929962,0.0,0.0,0.252297669649124,1.0,0.0,77.0,0.0,0.229483023285866,0.0,0.0,,0.0 -InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,5.63368225097656,0.0,0.0277777779847383,850.070007324219,,0.5,22.0,0.0655177310109138,0.0,14.3969869613647,,51.2953643798828,0.0,5.32517290115356,11.1060810089111,42.2656745910645,0.0,5.51069116592407,11.2886247634888,5.16992521286011,0.0,2.0,58.8993225097656,4.0,0.0,9.15103435516357,13.4328746795654,2.0,0.0,49.6327514648438,8.21018314361572,8.59346580505371,,0.0833333358168602,82.0,46.1238098144531,5.11293649673462,7.32878637313843,0.0,,4.05038070678711,0.833333313465118,5.23523759841919,0.363503187894821,0.142258897423744,2.44117069244385,4.01741123199463,-0.268192201852798,16.0555553436279,2.57637596130371,0.0,0.203071445226669,8.22684288024902,0.0,2.58399653434753,1418.84057617188,0.0,0.0,1.54124927520752,6.14400005340576,-0.198948726058006,0.454545468091965,6.0,,0.0,0.335410207509995,1551.7314453125,0.16666667163372,0.0,0.0,0.106704168021679,0.836242616176605,0.0,0.0,0.0,1.41957592964172,0.333333343267441,2.60468912124634,0.0,708.0,,0.0,1910.88977050781,2.27692127227783,0.176776692271233,0.0,0.478091448545456,1798.82666015625,0.0,,3.26561498641968,0.0,0.0,1452.2431640625,3.0,0.0,4.0,110.959999084473,2.90467572212219,0.0,0.0,3.89029359817505,0.0,0.0,307.0,0.0,6.37894535064697,0.0,0.0,,0.0 -InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.474341660737991,0.0,0.0,810.010009765625,0.0,0.0,9.0,0.0,0.0,7.68985414505005,0.0,10.3599882125854,0.0,6.37712240219116,4.57000350952148,9.49855613708496,0.0,0.0,2.84164071083069,4.32192802429199,0.0,0.0,9.49855613708496,6.0,0.0,1.61950373649597,7.81999111175537,3.0,0.0,9.49855613708496,1.28409349918365,4.84606504440308,0.0,0.0,36.0,9.0,0.670820415019989,3.23205089569092,0.0,0.0,0.335410207509995,1.0,2.09077024459839,0.0909432992339134,0.0,0.0,1.65775752067566,-0.0555074475705624,10.0,0.866025388240814,0.0,0.00213920301757753,7.11111116409302,0.0,0.15811388194561,483.272918701172,0.0,0.0,0.433012694120407,5.53086423873901,0.00629388960078359,0.5,3.0,0.0,0.0,0.0,473.592437744141,0.5,0.0,0.0,0.00145873776637018,0.0,0.0,0.0,0.0,0.20412415266037,0.0,5.90777826309204,0.0,138.0,0.0,0.0,486.603271484375,0.433012694120407,0.0,0.0,0.0,458.154602050781,0.0,0.0,0.739198923110962,0.0,0.0,386.511627197266,6.0,1.0,0.0,3.24000000953674,0.61237245798111,0.0,0.0,0.335410207509995,0.0,0.0,81.0,0.0,0.572580993175507,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0294627826660872,0.0,0.0,154.020004272461,2.0,0.0,4.0,0.0,0.0,4.52360343933105,0.0,8.54893779754639,0.0,0.0,2.11535501480103,6.66418409347534,0.0,2.0,1.58080685138702,3.80735492706299,0.0,0.0,8.32836818695068,2.0,0.0,0.497890949249268,5.86180734634399,2.0,0.0,4.66418409347534,0.350577056407928,3.12589764595032,0.0,0.0,26.0,5.43865299224854,0.0,3.02339601516724,0.0,0.0,0.0,1.0,0.942809045314789,0.254677981138229,0.0,0.0,0.942809045314789,-0.0295709408819675,7.0,0.0,0.0,-0.0769086703658104,3.06122446060181,2.0,0.288675129413605,206.188735961914,0.0,0.25,0.0,6.0,-0.0708061456680298,0.5,1.0,0.0,0.0,0.0,195.420120239258,0.25,0.0,0.0,0.0499467551708221,0.0,0.0,0.0,0.0,0.816496610641479,0.5,1.0,0.0,48.0,0.0,0.0,202.219284057617,0.471404522657394,0.0,0.0,2.30940103530884,112.868125915527,0.0,0.0,0.942809045314789,0.0,0.0,84.0774383544922,1.0,0.0,0.0,34.1399993896484,0.235702261328697,0.0,0.0,0.144337564706802,0.0,0.0,38.0,0.0,0.203263133764267,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.42459636926651,2.0,0.0320750139653683,369.0,,0.0,9.0,0.0185185186564922,0.0,5.96410179138184,,9.0,0.0,6.08364343643188,3.35405921936035,9.0,0.0,4.74510288238525,2.56538414955139,4.16992521286011,0.0,1.0,11.0,2.0,0.0,1.46623921394348,6.69023466110229,2.0,0.0,9.0,0.837939083576202,4.30453062057495,,0.102062076330185,40.0,5.0,0.478822350502014,3.6421070098877,1.0,,0.165337100625038,0.666666686534882,2.59263896942139,0.0,0.0589255653321743,0.0740740746259689,1.80083346366882,0.0,7.11111116409302,1.25044357776642,,0.0,3.23966932296753,0.0,0.38490018248558,469.146789550781,0.0,0.0,0.451184451580048,2.0,0.0,0.400000005960464,5.0,,,0.0,497.826446533203,0.5,0.0,0.0,0.0,0.235702261328697,0.0,0.0962250456213951,0.0,0.5,1.0,2.68246150016785,0.0,88.0,,0.0,589.866333007812,1.04044008255005,0.0,0.0,2.82842707633972,456.686920166016,0.0,,1.05473780632019,0.16666667163372,0.0,221.348648071289,0.0,,5.0,0.0,1.04044008255005,0.0,,0.636894524097443,0.0,0.0,69.0,0.0,0.51089733839035,0.0,,,0.0 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,0.0,80.0100021362305,0.0,0.0,2.0,0.0,0.0,3.15432047843933,0.0,5.77446889877319,0.0,2.38110160827637,1.41978120803833,4.33209180831909,0.0,0.0,0.584890604019165,3.32192802429199,0.0,0.0,3.33209204673767,2.0,0.0,0.255833625793457,4.12132024765015,1.0,0.0,2.33209204673767,0.079056940972805,2.41421365737915,0.0,0.0,14.0,1.33209192752838,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.127094745635986,0.0,0.0,0.353553384542465,-0.0700253546237946,5.0,0.0,0.0,-0.0161777287721634,4.0,0.0,0.0,114.092819213867,0.0,0.0,0.0,4.0,0.0411044731736183,0.5,0.0,0.0,0.0,0.0,95.6312637329102,0.0,0.0,0.0,-0.0184487644582987,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,20.0,0.0,0.0,69.3951950073242,0.0,0.0,0.0,0.0,42.0392265319824,0.0,0.0,0.0,0.0,0.0,16.9166107177734,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.346936464309692,1.0,0.0277777779847383,1360.01000976562,,0.0,16.0,0.0320644564926624,0.0,10.4134693145752,,16.7744693756104,0.0,18.6067581176758,6.6056342124939,16.3320922851562,0.0,7.14251279830933,4.53776741027832,5.0,0.0,2.0,18.6641845703125,1.0,0.0,3.00534558296204,11.6399822235107,1.0,0.0,16.6641845703125,1.94884550571442,7.8256983757019,,0.0833333358168602,68.0,12.3320922851562,1.31613290309906,6.03589296340942,0.0,,0.758106887340546,0.857142865657806,4.35135412216187,0.0754449218511581,0.142258897423744,0.455994307994843,3.00790977478027,-0.0237379856407642,14.0625,2.36682486534119,0.0,-0.0129380654543638,9.07407379150391,0.0,0.192386731505394,844.865783691406,0.0,0.0,1.34950733184814,7.05817174911499,-0.00100556772667915,0.461538463830948,13.0,,0.0,0.0,878.37109375,0.0,0.0,0.0,-4.02387195208576e-05,0.773894667625427,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.26545667648315,0.0,594.0,,0.0,980.807983398438,0.841260969638824,0.0,0.0,0.19245009124279,870.217651367188,0.0,0.0,0.95495480298996,0.0,0.0,662.081115722656,8.0,0.0,4.0,20.2299995422363,1.23672640323639,0.0,0.0,0.305482387542725,0.0,0.0,317.0,0.0,0.330354064702988,0.0,0.0,,0.0 -InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,604.010009765625,0.0,0.0,6.0,0.0,0.0,7.46738576889038,0.0,15.1277532577515,0.0,6.12046384811401,5.14626455307007,11.3395700454712,0.0,0.0,3.54422402381897,4.16992521286011,0.0,0.0,10.3395700454712,4.0,0.0,2.43915748596191,6.94974756240845,2.0,0.0,9.33957004547119,1.78458404541016,4.41421365737915,0.0,0.0,30.0,8.33957004547119,1.04538512229919,2.76776695251465,0.0,0.0,0.586105823516846,1.0,1.70710682868958,0.0265686046332121,0.0,0.306186228990555,1.03033006191254,-0.0147832706570625,9.0,0.603553414344788,0.0,0.000150809966726229,8.0,0.0,0.0,510.113861083984,0.0,0.0,0.338388353586197,8.0,0.00109141739085317,0.5,4.0,1.0,0.0,0.0,476.981567382812,125.0,0.0,0.0,0.000230974459555,0.176776692271233,0.0,0.0,0.0,0.0,0.0,3.65134453773499,0.0,120.0,0.0,0.0,423.531402587891,0.0,0.0,0.0,0.0,355.480072021484,0.0,0.0,0.0,0.0,0.0,276.741485595703,6.0,0.0,0.0,25.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,0.0,80.0100021362305,0.0,0.0,2.0,0.0,0.0,3.10191416740417,0.0,5.77446889877319,0.0,0.0,1.41289937496185,4.33209180831909,0.0,1.0,0.842640161514282,3.32192802429199,0.0,0.0,4.66418409347534,1.0,0.0,0.241202265024185,4.28445720672607,1.0,0.0,2.33209204673767,0.0,2.27005553245544,0.0,0.0,16.0,0.0,0.0,1.80209517478943,1.0,0.0,0.0,0.5,0.816496610641479,0.0952058061957359,0.0,0.0,0.0,-0.0434895046055317,5.0,0.0,0.0,-0.0059764520265162,2.25,0.0,0.129099443554878,122.242790222168,0.0,0.0,0.0,4.0,0.00186305318493396,0.333333343267441,1.0,0.0,0.0,0.0,107.536979675293,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,1.41421353816986,0.0,18.0,0.0,0.0,93.059455871582,0.40824830532074,0.0,0.0,1.41421353816986,38.0336570739746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0745356008410454,0.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,1.09864497184753,2.0,0.0277777779847383,628.02001953125,,0.0,17.0,0.0277777779847383,0.0,8.29500007629395,,14.1344566345215,0.0,3.30192732810974,4.31416654586792,13.4982776641846,1.0,7.06555128097534,4.19160127639771,4.70043992996216,0.0,2.0,20.0517425537109,3.0,1.63299322128296,2.03544330596924,10.0604782104492,3.0,0.0,17.9965553283691,1.13449430465698,5.90970230102539,,0.0833333358168602,64.0,12.9965543746948,0.636691570281982,6.22174596786499,0.0,,0.413379371166229,0.75,3.93939232826233,0.145070344209671,0.0897791907191277,0.233910888433456,2.65188837051392,-0.061958696693182,11.0769233703613,1.73505914211273,0.0,-0.00435376539826393,4.02216053009033,0.0,1.47559225559235,762.235534667969,0.0,0.0,1.28640246391296,3.0,-0.00587500585243106,0.428571432828903,4.0,,0.0,0.25,850.209533691406,1.5,0.0,0.0,-0.000338248850312084,1.01980030536652,0.0,0.269641846418381,0.0,2.01036286354065,1.31037068367004,3.46410155296326,0.0,252.0,,0.0833333358168602,1145.20593261719,2.90232181549072,0.288675129413605,1.10520946979523,2.29892826080322,982.462585449219,1.0,,3.10082006454468,0.599679350852966,3.0,639.286010742188,0.0,0.0,4.0,43.0900001525879,2.95011830329895,0.144337564706802,0.0,1.4586501121521,0.0,0.0,139.0,0.0,1.3632538318634,1.0,0.0,,1.0 -InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,0.0,0.0,399.010009765625,0.0,0.0,4.0,0.0,0.0,5.11288404464722,0.0,7.35998821258545,0.0,5.67623996734619,3.11535501480103,6.16618537902832,0.0,0.0,1.84933531284332,3.80735492706299,0.0,0.0,5.16618537902832,2.0,0.0,1.05767750740051,5.5355339050293,1.0,0.0,4.16618537902832,0.571114242076874,3.41421365737915,0.0,0.0,22.0,3.16618514060974,0.278838753700256,2.06066012382507,0.0,0.0,0.102062076330185,1.0,1.20710682868958,0.0296331718564034,0.0,0.0,0.676776707172394,-0.0120891109108925,7.0,0.353553384542465,0.0,-0.00252518872730434,6.0,0.0,0.0,266.808227539062,0.0,0.0,0.176776692271233,6.0,-0.000196016044355929,0.5,4.0,0.0,0.0,0.0,240.595443725586,0.0,0.0,0.0,-6.19201682638959e-06,0.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,56.0,0.0,0.0,199.819686889648,0.0,0.0,0.0,0.0,153.058120727539,0.0,0.0,0.0,0.0,0.0,105.439064025879,5.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,1.04515826702118,2.0,0.0458199754357338,349.100006103516,4.0,0.0,29.0,0.064748540520668,0.0,8.91417217254639,0.0,28.8050441741943,0.0,4.50879764556885,4.33221101760864,20.8783264160156,0.0,10.5838384628296,3.09962177276611,5.32192802429199,0.0,3.0,30.2062301635742,0.0,0.0,2.13258790969849,12.5769853591919,0.0,0.0,34.0374031066895,1.44619250297546,8.01974487304688,0.0,0.128694251179695,88.0,34.0570487976074,0.989161133766174,7.52272844314575,0.0,0.0,0.484936118125916,999.0009765625,6.03243446350098,0.315698623657227,0.258114278316498,0.252273172140121,5.03968477249146,0.013379342854023,22.2839508056641,4.05884408950806,0.0,-0.0538613796234131,9.1065092086792,0.0,0.347972601652145,864.517761230469,0.0,2.25160002708435,2.9439594745636,4.4963264465332,-0.0804107561707497,0.999000012874603,8.0,0.0,0.0,0.0,1031.89477539062,0.0,0.25,0.0,-0.0872345045208931,1.65479731559753,0.0,0.060983806848526,0.0,1.40344786643982,6.08364343643188,0.0,0.0,54000001024.0,0.0,0.0,1475.90795898438,3.37307858467102,0.0,0.0,0.0,1528.11572265625,0.0,2.0,5.28289127349854,0.540411472320557,0.0,1168.08032226562,0.0,0.0,5.0,114.699996948242,7.81871652603149,0.0,0.0,0.700938820838928,0.0,0.0,1640261632.0,0.0,0.897090971469879,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.192774698138237,0.0,0.0215165745466948,88.0299987792969,0.0,0.0,7.0,0.0340200066566467,0.0,4.76037120819092,0.0,16.8472099304199,0.0,2.38110160827637,2.4817841053009,10.6161994934082,0.0,3.30192732810974,1.70575821399689,4.0,0.0,2.0,15.6119384765625,2.0,0.0,0.910911679267883,5.98312759399414,0.0,0.0,11.7338438034058,0.556878983974457,3.78769373893738,1.0,0.0833333358168602,36.0,8.2158145904541,0.264094859361649,3.37694931030273,0.0,0.0,0.0924375131726265,0.333333343267441,2.19858479499817,0.180701449513435,0.16666667163372,0.0,1.73736357688904,-0.121706277132034,6125.0,0.971404492855072,0.0,0.0733332484960556,2.51999998092651,0.0,0.20412003993988,353.818054199219,0.0,0.0,0.451184451580048,1.79999995231628,-0.05511175096035,0.25,3.0,0.0,0.0,0.0,375.787170410156,0.0,0.0,0.0,0.0131340520456433,0.0,0.0,0.0,0.0,0.577350258827209,0.5,0.0,0.0,61.0,0.0,0.0,441.216552734375,0.741581618785858,0.0,0.0,0.0,296.029174804688,0.0,0.0,1.09341299533844,0.0,0.0,98.1826858520508,0.0,0.0,3.0,33.1199989318848,1.02022004127502,0.0,1.0,0.219908773899078,0.0,0.0,54.0,0.0,0.25135412812233,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0913627222180367,0.0,0.0,252.020004272461,1.0,0.0,8.0,0.0,0.0,5.51516723632812,0.0,10.5489377975464,0.0,1.0,2.61697340011597,8.99627590179443,3.0,1.3731781244278,1.66746687889099,4.16992521286011,0.0,0.0,10.7707452774048,2.0,0.0,0.680740535259247,7.27602100372314,1.0,0.0,9.99255180358887,0.257812738418579,4.180739402771,0.0,0.0,34.0,5.33209180831909,0.124648496508598,3.36352944374084,0.0,1.0,0.0502961166203022,1.0,2.15109062194824,0.273704469203949,0.0,0.0,0.859432756900787,-0.19878126680851,9.0,0.557677507400513,0.0,0.113978303968906,4.83950614929199,1.0,0.218443363904953,333.966094970703,0.0,0.0,0.235702261328697,4.5,-0.0573704764246941,0.5,0.0,0.0,0.0,0.0,323.531097412109,0.721124768257141,0.0,0.0,0.00465742731466889,0.0,1.0,0.0294627826660872,0.5,0.569035589694977,1.0,1.96925938129425,0.0,102.0,0.0,0.0,338.063446044922,1.20710682868958,0.0,0.0,2.89047741889954,275.795196533203,0.0,0.0,0.617851138114929,0.235702261328697,0.0,180.889129638672,1.0,0.0,0.0,26.2999992370605,0.638071179389954,0.0,0.0,0.244929805397987,0.0,0.0,74.0,1.0,0.118337497115135,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.504244685173035,1.0,0.0598527938127518,489.029998779297,,0.0,21.0,0.0394060574471951,0.0,8.45986270904541,,18.3234062194824,0.0,10.1548261642456,4.82401323318481,18.3283672332764,1.0,11.4499855041504,3.21972107887268,5.0,0.0,3.0,24.7670211791992,0.0,0.0,2.07771754264832,11.3804693222046,0.0,0.0,24.3209190368652,1.29680478572845,7.7708568572998,,0.185395404696465,78.0,21.2056732177734,0.783696174621582,6.64261770248413,0.0,,0.284300923347473,0.800000011920929,5.33859014511108,0.345616042613983,0.203614637255669,0.144257128238678,4.31372308731079,-0.163453251123428,12.4567470550537,3.08332085609436,,0.0511984340846539,6.07438039779663,0.0,0.246426552534103,821.005004882812,0.0,0.25,1.59447717666626,3.49519896507263,-0.156414017081261,0.444444447755814,11.0,,0.0,0.0,919.78564453125,0.0,0.0,0.0,0.122012339532375,0.992761492729187,0.0,0.0306620299816132,0.70710676908493,0.811611413955688,3.14734530448914,0.0,0.0,459.0,,0.0,1172.68969726562,1.87561523914337,0.0,0.0,0.0,1072.47143554688,0.0,,2.97497844696045,0.19245009124279,0.0,814.431091308594,0.0,,9.0,46.5299987792969,3.57279539108276,0.0,,0.459655255079269,0.0,0.0,238.0,0.0,0.52942305803299,1.0,0.0,,0.0 -InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,0.0,0.0,1069.01000976562,0.0,0.0,10.0,0.0,0.0,9.01828098297119,0.0,13.3599882125854,0.0,17.1586456298828,5.78426694869995,12.1661853790283,0.0,0.0,3.73654103279114,4.70043992996216,0.0,0.0,11.1661853790283,1.0,0.0,2.39213347434998,9.77817440032959,1.0,0.0,10.1661853790283,1.51471710205078,6.41421365737915,0.0,0.0,46.0,9.16618537902832,0.946066737174988,4.1819806098938,0.0,0.0,0.580581843852997,1.0,2.70710682868958,0.09846381098032,0.0,0.348033368587494,1.73743689060211,-0.0162158533930779,13.0,1.10355341434479,0.0,-0.0282709784805775,12.0,0.0,0.0,577.542541503906,0.0,0.0,0.691941738128662,12.0,-0.00442190608009696,0.5,10.0,0.0,1.0,0.0,554.667053222656,0.0,0.0,0.0,-0.00031278096139431,0.426776707172394,0.0,0.0,0.0,0.0,0.0,2.24067330360413,0.0,364.0,0.0,0.0,516.010498046875,0.0,0.0,0.0,0.0,467.214233398438,0.0,0.0,0.0,0.0,0.0,413.832092285156,10.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,,0.0,0.0277777779847383,217.020004272461,,0.0,9.0,0.0237628296017647,0.0,5.16486310958862,,10.5489377975464,0.0,3.30192732810974,2.65734648704529,9.99627590179443,0.0,5.65685415267944,1.69802534580231,4.16992521286011,0.0,2.0,12.3283681869507,0.0,0.0,1.0724231004715,6.69023466110229,1.0,0.0,10.3283681869507,0.58222097158432,4.3256983757019,,0.0833333358168602,40.0,4.66418409347534,0.347453951835632,3.53414583206177,0.0,,0.117238402366638,1.0,2.7127788066864,0.246773108839989,0.142258897423744,0.0226804614067078,1.73736357688904,-0.11570879817009,7.11111116409302,1.37377345561981,,0.00146951584611088,3.23966932296753,0.0,0.142576977610588,366.640869140625,0.0,0.0,0.686886727809906,2.0,-0.00875858776271343,0.5,6.0,,,0.0,391.148651123047,0.0,0.0,0.0,-0.0671387538313866,0.117851130664349,0.0,0.0,0.200000002980232,0.492799282073975,0.333333343267441,1.15470051765442,0.0,90.0,,0.0,466.898284912109,0.901047587394714,0.0,0.0,0.63245552778244,352.550903320312,0.0,,0.937443673610687,0.0,0.0,137.953765869141,0.0,,4.0,29.4599990844727,1.06903564929962,0.0,,,,0.0,77.0,0.0,,0.0,,, -InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.142258897423744,0.0,0.0,1543.0400390625,2.0,0.0909090936183929,17.0,0.0,0.0,11.7040605545044,0.0,21.0978755950928,0.0,12.6958742141724,7.01516723632812,18.9925518035889,2.0,5.08435297012329,4.23136281967163,5.16992521286011,0.0,0.0,21.5414905548096,4.0,0.0,2.62245202064514,13.6399822235107,2.0,0.0,18.9925518035889,1.71209478378296,8.70190715789795,0.0,0.0,70.0,17.9925518035889,1.00230050086975,6.48636436462402,0.0,2.0,0.620345115661621,875.0,4.20679569244385,0.53695148229599,0.0,0.376150250434875,2.96697902679443,-0.333634793758392,18.0,1.56472265720367,0.0,0.117190361022949,13.4320983886719,0.0,0.117851130664349,746.705932617188,0.0,0.0909090936183929,1.01803767681122,13.2871971130371,-0.0435490682721138,0.466666668653488,8.0,0.0,0.0,0.0,741.867126464844,0.0666666701436043,0.0,0.0,-0.00943206343799829,0.657361328601837,0.0,0.0,0.852802872657776,0.577350258827209,0.111111111938953,3.19239592552185,0.0,891.0,0.0,0.0,762.90283203125,0.816496610641479,0.0,0.0,0.666666686534882,721.759643554688,0.0,0.0,0.985598564147949,0.0,0.0,668.157836914062,10.0,0.0,0.0,52.5999984741211,0.696923434734344,0.0,0.0,0.16666667163372,0.0,0.0,388.0,0.0,0.201184466481209,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,,1.0,0.0320750139653683,233.009994506836,,0.0,7.0,0.0226804614067078,0.0,4.67120838165283,,8.35998821258545,0.0,7.73231601715088,2.6724853515625,8.16618537902832,0.0,3.96540641784668,1.68972265720367,4.0,0.0,1.0,9.16618537902832,1.0,0.0,1.07852697372437,5.81999111175537,0.0,0.0,7.33237028121948,0.614093363285065,3.9318516254425,,0.102062076330185,34.0,3.33237051963806,0.349584937095642,2.91228413581848,0.0,,0.0907218456268311,0.666666686534882,2.30209517478943,0.0295683071017265,0.0721687823534012,0.0261891391128302,1.59538793563843,-0.0122158136218786,6125.0,1.10517168045044,,-0.00217621214687824,3.11111116409302,0.0,0.117851130664349,371.371765136719,0.0,0.0,0.348461717367172,1.79999995231628,-0.000379743170924485,0.400000005960464,5.0,,,0.0,387.458221435547,0.0,0.0,0.0,-1.22295241453685e-05,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,,0.0,435.116180419922,0.492799282073975,0.0,0.0,0.0,312.362762451172,0.0,,0.594861328601837,0.0,0.0,112.549018859863,1.0,,5.0,26.0200004577637,0.492799282073975,0.0,,0.20412415266037,,0.0,60.0,0.0,0.196418553590775,0.0,,,1.0 -InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,0.0,34.0400009155273,0.0,0.0,4.0,0.0,0.0,4.29235076904297,0.0,22.559965133667,0.0,0.0,2.07158923149109,9.40175247192383,1.0,0.0,1.78220152854919,3.58496260643005,0.0,0.0,18.6679725646973,1.0,0.0,0.620096862316132,5.154700756073,0.0,0.0,14.748517036438,0.0,2.64273452758789,2.0,0.0,22.0,0.0,0.0,2.48803377151489,1.0,0.0,0.0,0.5,1.33333337306976,0.221600770950317,0.0,0.0,0.0,-0.0728827565908432,6.0,0.0,0.0,-0.110800169408321,2.22222232818604,0.0,0.435703456401825,243.511444091797,0.0,0.0,0.0,3.0,0.0728825405240059,0.333333343267441,0.0,0.0,0.0,0.0,232.625213623047,0.0,0.0,0.0,0.0,0.0,0.0,0.0829925015568733,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,229.193252563477,1.33333337306976,0.0,0.0,0.0,118.14525604248,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,44.0800018310547,0.0,0.0,0.0,0.497946888208389,0.0,0.0,24.0,0.0,0.0,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.51108193397522,1.0,0.0,1441.01000976562,0.0,0.0,16.0,0.0,0.0,11.2147979736328,0.0,16.7744693756104,0.0,7.21301317214966,6.02148389816284,15.3320922851562,1.0,4.95931768417358,4.9705982208252,5.0,0.0,0.0,19.9962768554688,4.0,2.52457308769226,2.67428755760193,12.6044483184814,4.0,0.0,16.6641845703125,1.40342795848846,7.371009349823,0.0,0.0,68.0,13.3320922851562,0.717503070831299,6.83991765975952,0.0,0.0,0.61377340555191,0.833333313465118,3.98598146438599,0.0848287791013718,0.0,0.223943501710892,2.12475252151489,-0.022271515801549,16.0,1.21653461456299,0.0,-0.0212020892649889,8.14404392242432,3.0,1.07542383670807,919.804077148438,0.0,0.0,1.12832462787628,9.953125,-0.00853828620165586,0.454545468091965,4.0,0.0,0.0,0.0912870913743973,943.68994140625,1.57018625736237,0.0,0.0,0.0061208033002913,0.456948459148407,3.0,0.0,0.0,1.90403020381927,0.25,8.21028804779053,0.0,562.0,0.0,0.0,1091.09545898438,2.15403032302856,0.25,0.353553384542465,2.80009412765503,925.209045410156,1.0,0.0,1.84424364566803,0.0,1.31000518798828,787.005798339844,4.0,0.0,0.0,20.2299995422363,1.09887707233429,0.0,0.0,1.11366438865662,0.0,0.0,254.0,2.0,0.893750965595245,2.0,0.0,1.0,0.0 -InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,0.0,0.0,586.010009765625,0.0,0.0,7.0,0.0,0.0,6.8969612121582,0.0,10.3599882125854,0.0,11.2405834197998,4.28426694869995,9.16618537902832,0.0,0.0,2.67588090896606,4.32192802429199,0.0,0.0,8.16618537902832,1.0,0.0,1.64213347434998,7.65685415267944,1.0,0.0,7.16618537902832,0.984387040138245,4.91421365737915,0.0,0.0,34.0,6.16618537902832,0.571066737174988,3.12132024765015,0.0,0.0,0.315416812896729,0.800000011920929,1.95710682868958,0.09846381098032,0.0,0.160533368587494,1.20710682868958,-0.0162158533930779,10.0,0.728553414344788,0.0,-0.0282709784805775,9.0,0.0,0.0,402.924194335938,0.0,0.0,0.426776707172394,9.14285755157471,-0.00442190608009696,0.444444447755814,7.0,0.0,1.0,0.0,380.191986083984,0.0,0.0,0.0,-0.00031278096139431,0.239276692271233,0.0,0.0,0.0,0.0,0.0,2.12520051002502,0.0,165.0,0.0,0.0,341.943817138672,0.0,0.0,0.0,0.0,293.960388183594,0.0,0.0,0.0,0.0,0.0,242.073608398438,7.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,1.36202049255371,0.0,0.0833333358168602,268.019989013672,0.0,0.0,8.0,0.188982233405113,0.0,6.25091457366943,0.0,23.4255065917969,0.0,3.96540641784668,3.9591372013092,11.9034748077393,0.0,4.29827976226807,3.4376106262207,4.0,0.0,0.0,17.8069496154785,0.0,0.0,2.77599596977234,5.98312759399414,0.0,0.0,23.519702911377,1.60095417499542,3.80453038215637,2.0,0.0833333358168602,36.0,5.90347480773926,1.09458804130554,3.23902487754822,2.0,0.0,0.377964466810226,0.333333343267441,2.54033637046814,0.0880997404456139,0.16666667163372,0.107142858207226,1.50166130065918,-0.0181152038276196,6125.0,1.02437734603882,0.0,-0.0434028655290604,2.51999998092651,0.0,0.534522473812103,498.044982910156,0.0,0.0,0.333333343267441,1.48760330677032,0.0181152038276196,0.25,6.0,0.0,0.0,0.0,534.559753417969,0.0,0.0,0.0,-0.000647004751954228,0.0833333358168602,0.0,0.214285716414452,0.0,0.471404522657394,1.0,0.0,0.0,60.0,0.0,0.0,633.143127441406,1.13807117938995,0.0,0.0,0.0,441.573120117188,0.0,0.0,1.04044008255005,0.16666667163372,0.0,93.9672698974609,4.0,0.0,0.0,0.0,1.13807117938995,0.0,0.0,1.36202049255371,0.0,0.0,54.0,0.0,1.23035514354706,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.536715269088745,2.0,0.0,473.010009765625,0.0,0.0,8.0,0.0,0.0,6.17926454544067,0.0,8.77446937561035,0.0,0.0,3.23426651954651,7.33209180831909,0.0,0.0,2.9786262512207,4.0,0.0,0.0,9.66418361663818,4.0,0.0,1.36608517169952,6.73205089569092,4.0,0.0,9.32836818695068,0.769800364971161,3.55341792106628,0.0,0.0,32.0,4.0,0.0,3.34715056419373,3.0,0.0,0.0,1.0,2.10313367843628,0.0750840380787849,0.0,0.0,0.769800364971161,-0.0243248660117388,8.0,0.0,0.0,-0.011153245344758,3.11111116409302,0.0,0.752732992172241,355.050231933594,0.0,0.0,0.0,2.8125,-0.00209324085153639,0.5,1.0,0.0,0.0,0.0,355.142730712891,1.88988161087036,0.0,0.0,2.9333579732338e-05,0.0,0.0,0.172132596373558,0.0,0.859116733074188,2.38110160827637,0.0,0.0,65.0,0.0,0.0,403.723968505859,1.82136726379395,0.0,0.0,6.60385465621948,307.47705078125,0.0,0.0,1.53960072994232,0.38490018248558,0.0,137.986129760742,0.0,0.0,0.0,20.2299995422363,0.962250471115112,0.0,0.0,1.02730774879456,0.0,0.0,43.0,0.0,1.11406552791595,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.419062048196793,2.0,0.0496903993189335,547.02001953125,0.0,0.0,15.0,0.0351364202797413,0.111111111938953,7.92744302749634,0.0,14.7199764251709,0.0,13.9110145568848,4.72793626785278,15.664740562439,0.0,8.9230842590332,3.21092367172241,4.80735492706299,0.0,2.0,18.6647415161133,4.0,0.0,2.20106244087219,9.63998222351074,0.0,0.0,15.3323707580566,1.38758409023285,6.94948959350586,0.0,0.20412415266037,66.0,10.3323707580566,0.902263045310974,5.58542203903198,0.0,0.0,0.423324823379517,0.800000011920929,4.43265295028687,0.127998381853104,0.144337564706802,0.234345406293869,3.42303419113159,-0.0704569667577744,10.5155553817749,2.70790815353394,0.0,0.00102635368239135,5.77777767181396,0.0,0.235702261328697,767.909057617188,0.0,0.0,1.28445708751678,3.59183669090271,0.00548818614333868,0.444444447755814,6.0,0.0,0.0,0.0,839.787170410156,0.0,0.0,0.0,0.000208212208235636,0.870790839195251,0.0,0.0,0.0,0.40824830532074,0.333333343267441,0.0,0.0,343.0,0.0,0.0,1012.21008300781,0.866025388240814,0.0,0.0,0.0,857.872192382812,0.0,0.0,1.18728744983673,0.0,0.0,589.890075683594,2.0,0.0,8.0,25.7800006866455,1.33742988109589,0.0,2.0,0.438832193613052,0.0,0.0,212.0,0.0,0.47606697678566,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,125.0,294.0,0.0,0.0,3.0,0.0,0.0,4.24264049530029,0.0,6.0,0.0,9.12546539306641,3.0,6.0,0.0,0.0,2.12132024765015,3.58496260643005,0.0,0.0,6.0,0.0,0.0,1.5,4.24264049530029,0.0,0.0,3.0,1.06066012382507,3.0,0.0,125.0,24.0,0.0,0.75,2.12132024765015,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,1.06066012382507,0.0,4.16666650772095,0.75,0.0,0.0,2.22222232818604,0.0,0.0,257.709838867188,0.0,0.0,0.0,1.33333337306976,0.0,0.0,6.0,0.0,0.0,0.0,257.709838867188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,257.709838867188,0.0,0.0,0.0,0.0,128.854919433594,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,4.59279346466064,2.0,0.0,604.010009765625,0.0,0.0,6.0,0.0,0.0,8.22474479675293,0.0,15.1277532577515,0.0,0.0,4.22474479675293,11.3395700454712,0.0,0.0,6.98042106628418,4.16992521286011,0.5,0.0,23.0187110900879,6.0,0.0,1.83711731433868,7.707106590271,6.0,0.0,6.0,2.75567603111267,3.70710682868958,0.0,0.0,42.0,9.0,0.0,5.29809713363647,0.0,0.0,0.0,1.0,1.06066012382507,0.0244091507047415,0.0,0.0,1.5909903049469,-0.00873476453125477,9.0,0.0,0.0,-0.00707833096385002,2.31952667236328,0.0,4.67423439025879,675.666687011719,0.0,0.0,0.0,8.0,0.00255358102731407,0.5,0.0,1.0,0.0,1.22474491596222,712.807495117188,4.94815444946289,0.0,0.0,0.00105493958108127,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,0.0,88.0,0.0,0.0,906.790893554688,1.06066012382507,0.70710676908493,0.0,0.0,487.81640625,2.0,0.0,3.5355339050293,0.0,6.92820310592651,494.99853515625,0.0,0.0,0.0,25.2999992370605,2.65165042877197,0.0,0.0,1.83711731433868,0.0,0.0,52.0,0.0,6.12372446060181,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,1.93211650848389,3.0,0.0680413842201233,851.010009765625,0.0,0.0,14.0,0.137754127383232,0.0,7.87793493270874,0.0,11.7744693756104,0.0,1.65096366405487,4.78990936279297,11.3320922851562,0.0,6.83080291748047,4.39344358444214,4.45943164825439,0.0,0.0,15.6641836166382,3.0,0.0,2.98719000816345,8.43072128295898,3.0,0.0,14.9962759017944,2.15188241004944,5.10906076431274,0.0,0.0680413842201233,52.0,11.3283681869507,1.3444105386734,4.80337953567505,4.0,0.0,0.915320217609406,1.0,3.35415959358215,0.0752622708678246,0.175366476178169,0.174703046679497,2.6792049407959,-0.0240425206720829,9.09090900421143,1.46274888515472,0.0,-0.0120851658284664,3.59999990463257,0.0,0.863500475883484,642.672729492188,0.0,0.0,1.04373681545258,2.21453285217285,-0.00141777843236923,0.5,4.0,0.0,0.0,0.0,708.489624023438,0.721124768257141,0.0,0.0,-8.63958412082866e-05,0.196418553590775,0.0,0.179115906357765,0.0,0.993793487548828,3.14734530448914,2.88884544372559,0.0,150.0,0.0,0.0,915.533935546875,1.83847367763519,0.0,0.0,4.83966255187988,795.748779296875,0.0,0.0,2.72335362434387,0.232307806611061,0.0,469.149505615234,3.0,0.0,0.0,20.2299995422363,2.77096581459045,0.0,0.0,1.52066850662231,0.0,0.0,95.0,0.0,1.88056206703186,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.392622888088226,1.0,0.0240562614053488,251.029998779297,,0.0,14.0,0.0344681032001972,0.0,6.07311105728149,,13.3234071731567,0.0,2.94168281555176,3.09839057922363,12.3283681869507,1.0,7.06555128097534,2.04913735389709,4.45943164825439,0.0,3.0,15.6604595184326,0.0,0.0,1.33986151218414,8.26758480072021,1.0,0.0,16.7670211791992,0.767520546913147,5.27438688278198,,0.0680413842201233,50.0,10.9925518035889,0.462006390094757,4.23293828964233,0.0,,0.165331438183784,1.0,3.57280492782593,0.390182554721832,0.164266422390938,0.0492044426500797,2.45243382453918,-0.155402511358261,9.09090900421143,1.80933880805969,,-0.0736911967396736,4.13265323638916,0.0,0.219700336456299,477.889282226562,0.0,0.16666667163372,0.996030151844025,2.21453285217285,0.106002047657967,0.5,5.0,,,0.0,527.120422363281,0.0,0.0,0.0,-0.12760517001152,0.336787670850754,1.0,0.0152145158499479,0.516397774219513,0.606493055820465,1.65096366405487,0.961124539375305,0.0,154.0,,0.0,665.341796875,1.51372230052948,0.0,0.0,1.04004192352295,586.152709960938,0.0,,1.93947446346283,0.117851130664349,0.0,319.019897460938,0.0,,3.0,46.5299987792969,2.29637384414673,0.0,,0.392601042985916,0.0,0.0,101.0,0.0,0.415612012147903,0.0,0.0,,0.0 -InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.681526958942413,1.0,0.0240562614053488,142.070007324219,,0.0,20.0,0.0335447043180466,0.0,6.57686805725098,,21.1895275115967,0.0,1.65096366405487,3.36734247207642,17.350564956665,0.0,5.85380077362061,2.45632076263428,4.80735492706299,0.0,3.0,29.686695098877,1.0,1.04004192352295,1.48223352432251,10.930721282959,0.0,0.0,25.981819152832,0.910287320613861,6.32038593292236,,0.0680413842201233,70.0,27.8475952148438,0.5373694896698,6.79861450195312,0.0,,0.185482487082481,1.0,4.13460493087769,0.406477302312851,0.141345784068108,0.0607890188694,3.19801902770996,-0.143035486340523,12.0714282989502,2.78661441802979,,0.112565957009792,4.24489784240723,0.0,0.382662236690521,487.724243164062,0.0,0.721124768257141,1.2486971616745,2.99432897567749,-0.0682803615927696,0.5,5.0,,0.0,0.0134987309575081,563.487915039062,0.0,0.0,0.0,-0.347396463155746,0.525238394737244,0.0,0.0603216663002968,0.0,2.24196767807007,1.65096366405487,0.0,0.0,279.0,,0.00389674794860184,772.481567382812,3.01694202423096,0.288675129413605,1.65096366405487,0.0,713.579223632812,1.0,,4.18998670578003,0.537748694419861,0.0,511.052795410156,0.0,,3.0,66.0500030517578,6.80650806427002,0.117851130664349,,0.587254524230957,0.0,0.0,126.0,0.0,0.663491129875183,0.0,0.0,,0.0 -InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.527409732341766,1.0,0.0240562614053488,157.050003051758,,0.0,16.0,0.0350094325840473,0.0,5.82125902175903,,18.3681640625,0.0,1.65096366405487,3.03263783454895,14.4933252334595,0.0,5.85380077362061,2.22933149337769,4.58496236801147,0.0,3.0,25.747428894043,1.0,1.04004192352295,1.32074058055878,9.35337162017822,0.0,0.0,21.1528358459473,0.773996710777283,5.40970230102539,,0.0680413842201233,60.0,20.3544292449951,0.431912183761597,5.86802673339844,0.0,,0.128793135285378,0.666666686534882,3.57036972045898,0.373515367507935,0.170103460550308,0.0431502535939217,2.73935198783875,-0.175306901335716,10.0833330154419,2.07811546325684,0.0,0.0826151967048645,3.3950617313385,0.0,0.352636516094208,430.265991210938,0.0,0.0,0.709433674812317,2.49307489395142,-0.077116921544075,0.400000005960464,5.0,,0.0,0.0134987309575081,487.8076171875,0.0,0.0,0.0,-0.151220262050629,0.382482409477234,0.0,0.0549857392907143,0.0,2.00825381278992,1.65096366405487,0.0,0.0,183.0,,0.00389674794860184,656.061096191406,2.55712699890137,0.288675129413605,1.65096366405487,0.0,561.957397460938,1.0,,3.83925700187683,0.436886727809906,0.0,336.720397949219,0.0,,3.0,26.0200004577637,5.20578670501709,0.117851130664349,,0.522438228130341,0.0,0.0,98.0,0.0,0.557991981506348,0.0,0.0,,1.0 -InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.51448118686676,1.0,0.0240562614053488,157.050003051758,,0.0,16.0,0.0350094325840473,0.0,5.82125902175903,,18.3681640625,0.0,1.65096366405487,3.03263783454895,14.4933252334595,0.0,5.85380077362061,2.23704266548157,4.58496236801147,0.0,3.0,25.747428894043,1.0,1.04004192352295,1.29581725597382,9.35337162017822,0.0,0.0,21.5684356689453,0.760125875473022,5.40970230102539,,0.0680413842201233,60.0,21.9109992980957,0.446943044662476,5.86802673339844,0.0,,0.132947012782097,0.666666686534882,3.57036972045898,0.377680867910385,0.170103460550308,0.0454620607197285,2.73935198783875,-0.166479095816612,10.0833330154419,2.07811546325684,,0.0836170017719269,3.3950617313385,0.0,0.357088625431061,425.601318359375,0.0,0.0,0.709433674812317,2.49307489395142,-0.160611912608147,0.400000005960464,5.0,,0.0,0.0134987309575081,480.899688720703,0.0,0.0,0.0,-0.0338882319629192,0.382482409477234,0.0,0.0466779991984367,0.0,2.00825381278992,1.65096366405487,0.0,0.0,183.0,,0.00389674794860184,642.834838867188,2.55712699890137,0.288675129413605,1.65096366405487,0.0,545.423889160156,1.0,,3.83925700187683,0.436886727809906,0.0,333.564880371094,0.0,,3.0,26.0200004577637,5.20578670501709,0.117851130664349,,0.496229767799377,0.0,0.0,98.0,0.0,0.515963613986969,0.0,0.0,,1.0 -InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,4.91846036911011,2.0,0.0416666679084301,736.059997558594,0.0,0.0,38.0,0.133958354592323,0.0,14.2394018173218,,53.3999519348145,0.0,1.88988161087036,7.52440166473389,30.471134185791,0.0,11.9187173843384,6.83079862594604,5.39231729507446,0.0,8.0,50.942268371582,2.0,2.0,4.62962627410889,15.947229385376,2.0,0.0,66.6702117919922,2.99350905418396,9.64077186584473,4.0,0.111111111938953,112.0,61.7035903930664,2.1597273349762,9.78539180755615,0.0,0.0,1.11266982555389,1.0,8.3198823928833,0.359791100025177,0.388888895511627,0.566095888614655,5.5161771774292,-0.0498427376151085,17.3553714752197,4.48137760162354,0.0,-0.202001109719276,6.24567461013794,0.0,1.6831237077713,1764.46069335938,0.0,0.100000001490116,2.95205354690552,3.34710741043091,0.0401734858751297,0.5,10.0,0.0,0.0,125.0,2087.84399414062,0.5,0.0,0.0,0.0372894555330276,1.61463057994843,0.0,0.4797183573246,0.0,2.52706789970398,8.66441917419434,2.66666674613953,0.0,876.0,0.0,0.0833333358168602,3035.49829101562,6.18225860595703,0.16666667163372,3.26598644256592,4.49873065948486,3172.05639648438,1.0,0.0,7.75148296356201,1.16633951663971,2.0,2563.7197265625,0.0,0.0,4.0,40.4599990844727,11.509015083313,0.16666667163372,0.0,3.06810331344604,0.0,0.0,330.0,0.0,3.64101243019104,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.20412415266037,0.0,0.0510310381650925,319.019989013672,0.0,0.0,5.0,0.0510310381650925,0.333333343267441,4.69867038726807,0.0,7.71997594833374,0.0,1.65096366405487,2.83493375778198,7.66474103927612,0.0,1.65096366405487,2.05929589271545,3.80735492706299,0.0,0.0,8.83092594146729,4.0,0.0,1.24509978294373,5.11288404464722,1.0,0.0,5.52617311477661,0.797693967819214,3.3938467502594,0.0,0.102062076330185,30.0,1.0,0.48041707277298,2.74318218231201,1.0,0.0,0.102062076330185,0.333333343267441,1.89384686946869,0.136016860604286,0.102062076330185,0.0,1.30671286582947,-0.0657647103071213,5.14285707473755,0.901047587394714,0.0,-0.0698919892311096,2.34375,0.0,0.20412415266037,311.625305175781,0.0,0.0,0.20412415266037,1.5,0.0654624551534653,0.25,1.0,0.0,0.0,0.0,321.555725097656,0.0,0.0,0.0,0.00218581408262253,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.04004192352295,0.0,42.0,0.0,0.0,356.160491943359,0.40824830532074,0.0,0.0,1.0,213.625366210938,0.0,0.0,0.433012694120407,0.0,0.0,36.9691848754883,3.0,0.0,0.0,24.0599994659424,0.40824830532074,0.0,0.0,0.246399641036987,2.0,0.0,45.0,0.0,0.246399641036987,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,1.04668736457825,0.0,0.0240562614053488,72.0299987792969,0.0,0.0,10.0,0.0818317085504532,0.0,6.6337308883667,,32.1382598876953,0.0,1.65096366405487,3.43887400627136,14.8552122116089,0.0,5.85380077362061,2.8092668056488,4.16992521286011,0.0,3.0,23.7104244232178,0.0,0.0,1.85577392578125,6.85337114334106,0.0,0.0,29.4231777191162,0.99654233455658,4.19837713241577,,0.0680413842201233,42.0,17.5679664611816,0.642360031604767,3.87279200553894,0.0,0.0,0.21723484992981,0.666666686534882,2.86036610603333,0.130278706550598,0.20412415266037,0.0309294778853655,1.81676292419434,-0.0240906346589327,7.11111116409302,1.33160018920898,0.0,-0.0340112745761871,2.72222232818604,0.0,0.516309082508087,593.140625,0.0,0.0,0.504473328590393,1.70414197444916,-0.015189565718174,0.400000005960464,6.0,,0.0,0.0,647.274169921875,0.0,0.0,0.0,-0.017867797985673,0.0680413842201233,0.0,0.107142858207226,0.0,0.760079681873322,1.65096366405487,0.0,0.0,84.0,,0.0,804.811279296875,1.47827804088593,0.0,0.0,0.0,608.571533203125,0.0,0.0,1.55802857875824,0.16666667163372,0.0,211.006469726562,0.0,0.0,3.0,0.0,2.07593297958374,0.0,0.0,0.940058887004852,0.0,0.0,67.0,0.0,0.854308247566223,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.379105448722839,1.0,0.0277777779847383,1664.01000976562,0.0,0.0,17.0,0.0356793627142906,0.0,11.2507123947144,,17.3599872589111,0.0,20.674201965332,7.17070245742798,17.1661853790283,0.0,7.09404230117798,4.96645545959473,5.08746290206909,0.0,2.0,19.3323707580566,1.0,0.0,3.29872441291809,12.3470888137817,1.0,0.0,17.3323707580566,2.14731168746948,8.32569885253906,,0.0833333358168602,72.0,13.1661853790283,1.46899211406708,6.38944673538208,0.0,0.0,0.864569783210754,1.0,4.60135412216187,0.0269772820174694,0.142258897423744,0.526162683963776,3.1846866607666,-0.0086592398583889,15.0588235855103,2.49182486534119,0.0,-0.00447222637012601,9.97229957580566,0.0,0.214076176285744,937.443603515625,0.0,0.0,1.43789565563202,7.84000015258789,-0.000343370455084369,0.5,14.0,,0.0,0.0,972.696838378906,0.0,0.0,0.0,-1.36019343699445e-05,0.836394667625427,0.0,0.0,0.0,0.492799282073975,0.333333343267441,2.29101085662842,0.0,722.0,,0.0,1084.75,0.841260969638824,0.0,0.0,0.175411596894264,966.244750976562,0.0,0.0,0.95495480298996,0.0,0.0,743.310241699219,9.0,0.0,4.0,26.0200004577637,1.23672640323639,0.0,0.0,0.33052721619606,0.0,0.0,363.0,0.0,0.35010626912117,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,7.05999994277954,0.0,0.0,9.0,0.0,0.0,7.80336046218872,0.0,54.2765197753906,0.0,0.0,3.65168023109436,18.7104244232178,0.0,0.0,5.55798292160034,4.0,1.0,0.0,69.986946105957,2.0,0.0,2.89285707473755,7.0,0.0,0.0,78.4147796630859,0.0,3.25,6.0,0.0,38.0,0.0,0.0,4.5,0.0,0.0,0.0,0.5,2.25,0.292480915784836,0.0,0.0,0.0,-0.109680347144604,8.0,0.0,0.0,-0.146240457892418,1.75,0.0,3.38643431663513,708.911071777344,0.0,0.0,0.0,2.22222232818604,0.109680347144604,0.333333343267441,0.0,0.0,0.0,0.728931486606598,771.783020019531,0.0,0.0,0.0,0.0,0.0,0.0,3.7193877696991,0.0,2.5,0.0,0.0,0.0,58.0,0.0,2.81159281730652,998.993408203125,4.5,0.5,0.0,0.0,581.665893554688,2.0,0.0,1.5,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,6.56038331985474,0.0,0.0,34.0,0.0,2.47959184646606,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,2.93214631080627,0.0,0.0441941730678082,974.010009765625,1.0,0.0,19.0,0.158098042011261,0.0,9.68426895141602,0.0,14.7744693756104,0.0,4.20685720443726,5.32191467285156,14.3320922851562,0.0,6.53404712677002,4.87542581558228,4.80735492706299,0.0,0.0,20.6641845703125,4.0,2.44179677963257,3.027174949646,10.7675848007202,4.0,0.0,19.3320922851562,2.21103620529175,6.43235731124878,0.0,0.0589255653321743,68.0,15.3320922851562,1.20450508594513,6.43578386306763,0.0,0.0,0.852577865123749,0.75,4.22625827789307,0.128190889954567,0.218443363904953,0.194149136543274,3.22459936141968,-0.0316778309643269,12.0714282989502,1.96971929073334,0.0,-0.0346379764378071,4.67999982833862,3.0,1.32390344142914,953.084106445312,0.0,0.0,1.6204639673233,3.27272725105286,-0.00588914006948471,0.428571432828903,3.0,0.0,0.0,0.176776692271233,1072.49426269531,1.3747296333313,0.0,0.0,0.00429035071283579,0.426967412233353,2.0,0.225261896848679,0.0,1.81227850914001,1.31037068367004,5.93121337890625,0.0,301.0,0.0,0.0510310381650925,1463.72277832031,2.77725625038147,0.20412415266037,1.5,4.37765836715698,1352.49011230469,1.0,0.0,4.19459772109985,0.367851138114929,2.03253102302551,930.196899414062,3.0,0.0,0.0,17.0699996948242,4.70335006713867,0.0833333358168602,0.0,1.89396524429321,0.0,0.0,153.0,2.0,2.82041382789612,3.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.235652387142181,0.0,0.0277777779847383,135.039993286133,,0.0,12.0,0.0248451996594667,0.0,5.02032470703125,,12.6833953857422,0.0,3.96540641784668,2.6397123336792,11.6052093505859,0.0,4.29827976226807,1.74582409858704,4.32192802429199,0.0,2.0,15.4352073669434,0.0,0.0,1.07842814922333,7.56047773361206,0.0,0.0,14.8783884048462,0.618550598621368,4.71521425247192,,0.0833333358168602,46.0,11.3755836486816,0.324955672025681,4.16961240768433,0.0,,0.0875446274876595,0.666666686534882,3.03412985801697,0.158273980021477,0.131445854902267,0.0258415769785643,2.33534574508667,0.00628289626911283,8.10000038146973,1.34171581268311,,-0.0645871832966805,3.40828394889832,0.0,0.166367247700691,369.583862304688,0.0,0.944940805435181,0.565641164779663,1.99111115932465,-0.0679580122232437,0.400000005960464,6.0,,,0.0,406.441741943359,0.0,0.0,0.0,0.0478783808648586,0.240562617778778,0.0,0.0274249538779259,0.0,0.705118358135223,1.0,0.0,0.0,114.0,,0.0,503.678497314453,1.49826681613922,0.0,0.0,0.0,411.869232177734,0.0,,2.17455840110779,0.232307806611061,0.0,197.748870849609,0.0,,4.0,66.0500030517578,2.13370633125305,0.0,,0.299661338329315,0.0,0.0,76.0,0.0,0.301945507526398,0.0,0.0,,0.0 -InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,957.02001953125,0.0,0.0,9.0,0.0,0.0,10.1063442230225,0.0,24.2555065155029,0.0,8.88671493530273,7.37831497192383,17.6791400909424,0.0,0.0,5.38134145736694,4.58496236801147,0.0,0.0,16.6791400909424,6.0,0.0,4.07282114028931,9.07106781005859,2.0,0.0,15.6791410446167,2.70314264297485,5.91421365737915,0.0,0.0,42.0,11.3395700454712,1.85339784622192,3.82842707633972,0.0,0.0,1.2695289850235,0.833333313465118,2.45710682868958,0.0531855337321758,0.0,0.868686199188232,1.56066012382507,-0.029333308339119,12.0,0.978553414344788,0.0,0.00139558664523065,11.0,0.0,0.0,812.207763671875,0.0,0.0,0.603553414344788,11.1111106872559,0.0023224176838994,0.454545468091965,4.0,2.0,0.0,0.0,775.087524414062,0.0909090936183929,0.0,0.0,-0.0143098924309015,0.364276707172394,0.0,0.0,0.0,0.0,0.0,3.60309743881226,0.0,286.0,0.0,0.0,714.576721191406,0.0,0.0,0.0,0.0,635.462036132812,0.0,0.0,0.0,0.0,0.0,555.460754394531,8.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0286887660622597,91.0100021362305,0.0,0.0,3.0,0.0,0.0,3.33396482467651,0.0,6.35998821258545,0.0,6.08364343643188,1.84973108768463,6.33237028121948,0.0,0.0,1.02456390857697,3.58496260643005,0.0,0.0,6.33237028121948,2.0,0.0,0.566487431526184,4.24264049530029,0.0,0.0,3.16618514060974,0.312602013349533,3.0,0.0,125.0,24.0,0.0,0.172132596373558,2.12132024765015,0.0,0.0,0.0,0.0,1.5,0.0639998093247414,0.0,0.0,1.06066012382507,-0.0352250933647156,4.16666650772095,0.75,0.0,0.000525138864759356,2.22222232818604,0.0,0.0,214.527816772461,0.0,0.0,0.0,1.33333337306976,0.00270005012862384,0.0,3.0,0.0,0.0,0.0,214.456436157227,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,214.338394165039,0.0,0.0,0.0,0.0,107.139686584473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,12.8900003433228,0.0,0.0,1.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.372311323881149,0.0,0.0598527938127518,443.019989013672,0.0,0.0,16.0,0.0368574000895023,0.0,7.55161428451538,,15.5489377975464,0.0,11.3306121826172,4.36390590667725,15.9962759017944,0.0,10.1704950332642,2.90901565551758,4.80735492706299,0.0,3.0,20.9925518035889,0.0,0.0,1.81562829017639,9.80311870574951,0.0,0.0,17.9925518035889,1.13879895210266,6.84333658218384,,0.185395404696465,68.0,11.9962759017944,0.747662782669067,5.86563587188721,0.0,1.0,0.261257171630859,0.800000011920929,4.52684020996094,0.235175102949142,0.214427679777145,0.139742210507393,3.45906400680542,-0.0888798013329506,10.5155553817749,2.92398381233215,0.0,-0.0256509277969599,5.18559551239014,0.0,0.210618361830711,716.460205078125,0.0,0.0,1.44286894798279,3.27272725105286,-0.00787150394171476,0.444444447755814,12.0,,0.0,0.0,793.655700683594,0.0,0.0,0.0,-0.0677465125918388,0.949323654174805,0.0,0.0,0.200000002980232,0.696923434734344,0.965489387512207,0.0,0.0,329.0,,0.0,992.119689941406,1.22130084037781,0.0,0.0,0.0,841.705444335938,0.0,0.0,1.62162148952484,0.0,0.0,588.1796875,0.0,0.0,9.0,29.4599990844727,2.17115259170532,0.0,0.0,0.311242520809174,0.0,0.0,206.0,0.0,0.355018734931946,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.556917726993561,0.0,0.020833333954215,369.040008544922,0.0,0.0,10.0,0.0520833320915699,1.65096366405487,5.654700756073,0.0,10.4399518966675,0.0,0.0,3.06538414955139,10.1909141540527,0.0,0.0,2.36602544784546,4.16992521286011,0.0,0.0,14.077075958252,2.0,0.0,1.54684817790985,6.85337114334106,2.0,0.0,11.5509023666382,0.699759542942047,4.19837713241577,0.0,0.0680413842201233,42.0,4.4985556602478,0.399919837713242,3.87279200553894,2.0,0.0,125.0,0.666666686534882,2.86036610603333,0.134244427084923,0.20412415266037,0.020833333954215,1.81676292419434,-0.0848964154720306,7.11111116409302,1.33160018920898,0.0,-0.00606157071888447,2.72222232818604,0.0,0.395833343267441,452.586364746094,0.0,0.0,0.504473328590393,1.70414197444916,0.0382755063474178,0.400000005960464,2.0,0.0,0.0,0.0,490.183990478516,0.333333343267441,0.0,1.31037068367004,-0.0118374163284898,0.0680413842201233,0.0,0.0833333358168602,0.0,0.760079681873322,1.65096366405487,0.0,0.0,84.0,0.0,0.0,615.891174316406,1.47827804088593,0.0,0.0,3.14734530448914,470.142120361328,0.0,0.0,1.55802857875824,0.16666667163372,0.0,162.253005981445,0.0,0.0,0.0,59.939998626709,2.07593297958374,0.0,0.0,0.734001040458679,3.0,0.0,67.0,0.0,0.551335453987122,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.323749840259552,1.0,0.0277777779847383,234.029998779297,,0.0,12.0,0.0299263969063759,0.0,5.33396482467651,,11.4944448471069,0.0,3.96540641784668,2.83963227272034,10.6644620895386,1.0,5.55315780639648,1.93585729598999,4.32192802429199,0.0,2.0,14.3841133117676,0.0,0.0,1.21591067314148,7.56047773361206,0.0,0.0,13.4951105117798,0.712661445140839,4.71521425247192,,0.0833333358168602,46.0,10.0761938095093,0.363393574953079,4.16961240768433,0.0,,0.108950696885586,0.666666686534882,3.03412985801697,0.12496292591095,0.131445854902267,0.034330241382122,2.33534574508667,-0.0458364821970463,8.10000038146973,1.34171581268311,,0.0075347600504756,3.40828394889832,0.0,0.2114038169384,490.016387939453,0.25,0.0,0.565641164779663,1.99111115932465,-0.0572878643870354,0.400000005960464,5.0,,,0.0,536.364807128906,0.0,0.0,0.0,0.0335734114050865,0.240562617778778,0.0,0.0401936918497086,0.0,0.705118358135223,2.38110160827637,0.0,0.0,114.0,,0.0,671.675048828125,1.49826681613922,0.0,0.0,0.0,563.707275390625,0.0,,2.17455840110779,0.232307806611061,0.0,292.952880859375,0.0,,4.0,70.0999984741211,2.13370633125305,0.0,,0.391476660966873,,0.0,76.0,0.0,0.412392318248749,1.0,,,1.0 -InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.264359831809998,0.0,0.0456435456871986,412.029998779297,0.0,0.0,8.0,0.0322748608887196,0.0,5.54531621932983,0.0,10.9089260101318,0.0,6.67872285842896,3.34226131439209,10.4948320388794,0.0,0.0,2.17761993408203,4.16992521286011,0.0,0.0,11.4948320388794,6.0,0.0,1.51993262767792,6.52709770202637,0.0,0.0,9.10693168640137,0.966191947460175,4.43185186386108,0.0,0.102062076330185,38.0,5.99627590179443,0.556435465812683,3.29271101951599,0.0,1.0,0.169924274086952,1.0,2.42166829109192,0.366603791713715,0.0721687823534012,0.0745110586285591,1.88406312465668,-0.185292974114418,7.11111116409302,1.30929589271545,0.0,-0.176175087690353,3.92000007629395,0.0,0.15811388194561,370.242767333984,0.0,0.0,0.492799282073975,2.38016533851624,0.261632174253464,0.5,0.0,0.0,0.0,0.0,389.223419189453,0.0,0.0,0.0,-0.0204705260694027,0.246399641036987,0.0,0.0,0.16666667163372,0.20412415266037,0.0,0.0,0.0,94.0,0.0,0.0,438.845947265625,0.433012694120407,0.0,0.0,0.0,332.861877441406,0.0,0.0,0.654647946357727,0.0,0.0,168.480224609375,6.0,1.0,0.0,32.7000007629395,0.637136876583099,0.0,0.0,0.335410207509995,0.0,0.0,81.0,0.0,0.378457903862,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.534224450588226,1.0,0.0240562614053488,1097.03002929688,,0.333333343267441,21.0,0.0335307456552982,0.0,10.5696802139282,,19.3234062194824,0.0,10.111554145813,6.0746898651123,18.6604595184326,1.0,8.7603759765625,3.93726968765259,5.08746290206909,0.0,3.0,21.9925518035889,2.0,0.0,2.57922148704529,12.5102252960205,2.0,0.0,24.0991134643555,1.58769059181213,8.31239128112793,,0.0680413842201233,74.0,20.6567363739014,0.991406619548798,6.21862268447876,0.0,,0.489290118217468,1.0,5.02865123748779,0.474863916635513,0.144337564706802,0.264237940311432,3.68484449386597,-0.218447789549828,15.0588235855103,2.81112456321716,,-0.0770831108093262,9.0,0.0,0.214076176285744,841.335021972656,0.0,0.0,1.81620156764984,5.44444465637207,0.165237843990326,0.5,9.0,,,0.0,905.096130371094,0.100000001490116,0.0,0.0,-0.202653497457504,1.08299374580383,1.0,0.0138888889923692,0.365148365497589,0.537457466125488,1.65096366405487,3.5966112613678,0.0,618.0,,0.0,1090.64880371094,1.43631136417389,0.0,0.0,1.23050880432129,1072.39001464844,0.0,,2.10492348670959,0.0833333358168602,0.0,856.695251464844,5.0,,3.0,35.5299987792969,2.62386274337769,0.0,,0.423181384801865,,0.0,303.0,0.0,0.515020430088043,0.0,,,0.0 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.554040491580963,2.0,0.0240562614053488,289.010009765625,,0.0,10.0,0.0588708110153675,0.0,5.67926454544067,,9.77446937561035,0.0,1.65096366405487,2.96164059638977,9.33209228515625,0.0,5.85380077362061,2.28994083404541,4.16992521286011,0.0,3.0,12.6641836166382,2.0,0.0,1.35229527950287,6.85337114334106,2.0,0.0,10.9962759017944,0.805386602878571,4.19837713241577,,0.0680413842201233,42.0,4.33209180831909,0.427143216133118,3.87279200553894,0.0,,0.159408286213875,0.666666686534882,2.86036610603333,0.0752639174461365,0.20412415266037,0.0107582872733474,1.81676292419434,-0.0240341313183308,7.11111116409302,1.33160018920898,,-0.0120532419532537,2.72222232818604,0.0,0.375553965568542,439.542633056641,0.0,0.0,0.504473328590393,1.70414197444916,-0.00151138694491237,0.400000005960464,4.0,,,0.0,475.014129638672,0.25,0.0,0.0,-3.25954570143949e-05,0.0680413842201233,0.0,0.0372678004205227,0.0,0.760079681873322,1.65096366405487,2.33481526374817,0.0,84.0,,0.0,596.638549804688,1.47827804088593,0.0,0.0,2.94168281555176,455.307525634766,0.0,,1.55802857875824,0.16666667163372,0.0,163.102615356445,0.0,,3.0,20.2299995422363,2.07593297958374,0.0,,0.538695514202118,,0.0,67.0,0.0,0.553166747093201,0.0,,,0.0 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,,1.0,0.0320750139653683,183.0,,0.0,5.0,0.0320750139653683,0.0,4.38675117492676,,7.0,0.0,6.08364343643188,2.41068363189697,7.0,0.0,3.04182171821594,1.65470051765442,3.80735492706299,0.0,1.0,8.0,1.0,0.0,0.940455734729767,5.11288404464722,1.0,0.0,5.0,0.534377872943878,3.3938467502594,,0.102062076330185,30.0,1.0,0.303561210632324,2.74318218231201,0.0,,0.0641500279307365,0.333333343267441,1.89384686946869,0.0,0.102062076330185,0.0,1.30671286582947,0.0,5.14285707473755,0.901047587394714,,0.0,2.34375,0.0,0.16666667163372,310.962677001953,0.0,0.0,0.20412415266037,1.5,0.0,0.25,5.0,,,0.0,320.438293457031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.85053586959839,0.0,42.0,,0.0,355.858245849609,0.40824830532074,0.0,0.0,1.0,213.793838500977,0.0,,0.433012694120407,0.0,0.0,36.9196434020996,0.0,,5.0,0.0,0.40824830532074,0.0,,,,0.0,45.0,0.0,,0.0,,, -InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.321676075458527,2.0,0.0277777779847383,184.009994506836,,0.0,10.0,0.0416666679084301,0.0,5.25661468505859,,9.35998821258545,0.0,5.08567523956299,2.8009569644928,9.16618537902832,0.0,5.67623996734619,1.92672479152679,4.16992521286011,0.0,2.0,11.1661853790283,1.0,0.0,1.26551902294159,6.69023466110229,1.0,0.0,10.3323707580566,0.69834315776825,4.3425350189209,,0.0833333358168602,40.0,5.4985556602478,0.362319260835648,3.43006896972656,0.0,,0.106514222919941,0.666666686534882,2.81349611282349,0.0950725525617599,0.142258897423744,0.0263114888221025,1.99955224990845,-0.0167440250515938,7.11111116409302,1.20977282524109,,-0.0221121329814196,3.23966932296753,0.0,0.216506347060204,417.618835449219,0.0,0.0,0.469913214445114,1.70414197444916,-0.00775807676836848,0.400000005960464,4.0,,,0.0,450.041473388672,0.0,0.0,0.0,-0.000901900522876531,0.176776692271233,0.0,0.0416666679084301,0.0,0.402368932962418,1.0,1.70639371871948,0.0,86.0,,0.0,544.014892578125,1.06903564929962,0.0,0.0,1.41421353816986,429.316986083984,0.0,,1.40829122066498,0.117851130664349,0.0,162.610809326172,0.0,,4.0,23.7900009155273,1.30473780632019,0.0,,0.426612436771393,,0.0,67.0,0.0,0.401657193899155,0.0,,,0.0 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.591486513614655,2.0,0.0277777779847383,1384.0400390625,2.0,0.16666667163372,25.0,0.0277777779847383,0.0,12.1850347518921,,23.0978755950928,0.0,10.2197999954224,7.12942743301392,21.9925518035889,2.0,11.9879331588745,4.55974960327148,5.32192802429199,0.0,2.0,27.5414905548096,4.0,0.0,2.79607033729553,14.7946825027466,2.0,0.0,28.9851036071777,1.55821263790131,9.6850700378418,,0.0833333358168602,88.0,26.9851036071777,0.951488316059113,7.632896900177,0.0,2.0,0.520785868167877,1.0,5.89084339141846,0.533067166805267,0.0962250456213951,0.289397418498993,4.20448064804077,-0.335376560688019,18.0499992370605,3.15141296386719,0.0,0.148624777793884,10.6875,0.0,0.25,982.750549316406,0.0,0.16666667163372,2.12307548522949,7.02551031112671,-0.0223286151885986,0.5,8.0,,0.0,0.0,1060.421875,0.0714285746216774,0.0,0.0,-0.0225588083267212,1.32686877250671,0.0,0.0277777779847383,1.15470051765442,0.804737865924835,2.94168281555176,3.50760173797607,0.0,961.0,,0.0,1283.79650878906,1.99718797206879,0.0,0.0,1.17348229885101,1281.34143066406,0.0,0.0,2.58277082443237,0.235702261328697,0.0,1136.38024902344,6.0,0.0,4.0,52.5999984741211,3.4168872833252,0.0,0.0,0.470791757106781,0.0,0.0,400.0,0.0,0.549710690975189,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.182574182748795,0.0,0.102062076330185,319.010009765625,0.0,0.0,5.0,0.0456435456871986,0.0,4.56009769439697,0.0,7.77446889877319,0.0,6.08364343643188,3.0746955871582,7.33209180831909,0.0,3.04182171821594,2.29183387756348,3.80735492706299,0.0,0.0,8.66418361663818,0.0,0.0,1.57469546794891,5.11288404464722,0.0,0.0,5.66418409347534,1.0810387134552,3.3938467502594,0.0,0.102062076330185,30.0,1.33209192752838,0.741471886634827,2.74318218231201,1.0,0.0,0.0912870913743973,0.333333343267441,1.89384686946869,0.0754449218511581,0.102062076330185,0.0,1.30671286582947,-0.023737970739603,5.14285707473755,0.901047587394714,0.0,-0.0129378978163004,2.34375,0.0,0.129099443554878,296.036651611328,0.0,0.0,0.20412415266037,1.5,-0.00100534723605961,0.25,6.0,0.0,0.0,0.0,306.966735839844,0.0,0.0,0.0,-4.12444060202688e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,42.0,0.0,0.0,337.466003417969,0.40824830532074,0.0,0.0,0.0,199.294494628906,0.0,0.0,0.433012694120407,0.0,0.0,30.8566970825195,5.0,0.0,0.0,20.2299995422363,0.40824830532074,0.0,0.0,0.182574182748795,0.0,0.0,45.0,0.0,0.193649172782898,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0170103460550308,0.0,0.0,328.029998779297,1.0,0.333333343267441,6.0,0.0,0.0,5.84606504440308,0.0,11.3234071731567,0.0,1.65096366405487,2.98138046264648,9.66045951843262,1.0,0.965489387512207,1.5369668006897,4.16992521286011,0.0,0.0,10.434928894043,5.0,0.0,0.737120270729065,7.11288404464722,2.0,0.0,7.10656118392944,0.38865852355957,4.27005577087402,0.0,0.0,32.0,5.99627590179443,0.147065356373787,3.24318218231201,0.0,2.0,0.0709536969661713,0.75,1.63502776622772,0.454492509365082,0.0,0.041490912437439,0.979362547397614,-0.253198981285095,9.0,0.567513883113861,0.0,-0.0359141528606415,6125.0,0.0,0.0833333358168602,255.379318237305,0.0,0.0,0.306186228990555,8.0,0.155779883265495,0.428571432828903,0.0,0.0,0.0,0.0,238.723480224609,0.142857149243355,0.0,0.0,-0.159043148159981,0.20412415266037,0.0,0.0,0.63245552778244,0.40824830532074,0.0,1.94416129589081,0.0,114.0,0.0,0.0,226.814590454102,0.288675129413605,0.0,0.0,0.816496610641479,177.748413085938,0.0,0.0,0.20412415266037,0.0,0.0,141.299301147461,3.0,0.0,0.0,35.5299987792969,0.144337564706802,0.0,0.0,0.0589255653321743,0.0,0.0,87.0,0.0,0.0416666679084301,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,1.11978113651276,1.0,0.0240562614053488,192.039993286133,,0.0,16.0,0.0665826052427292,0.0,7.81633424758911,,28.9744453430176,0.0,1.65096366405487,3.93842387199402,16.8997497558594,1.0,6.6689920425415,2.95938587188721,4.58496236801147,0.0,3.0,25.2456016540527,0.0,0.0,1.89840137958527,9.13782787322998,1.0,0.0,27.4191474914551,1.13068354129791,5.64706563949585,,0.0680413842201233,56.0,25.0475521087646,0.837095618247986,4.94489479064941,0.0,,0.260868519544601,1.0,3.89509630203247,0.362339735031128,0.175366476178169,0.0708944946527481,2.67215824127197,-0.188664823770523,10.0833330154419,2.1304943561554,0.0,0.104545593261719,4.296875,0.0,0.466481119394302,689.514099121094,0.0,0.0,0.849589467048645,2.49307489395142,-0.137934401631355,0.5,5.0,,0.0,0.0,768.424743652344,0.0,0.0,0.0,-0.0329020246863365,0.355642169713974,0.0,0.0592736899852753,0.5,0.896162390708923,3.30192732810974,0.608220219612122,0.0,192.0,,0.0,992.730651855469,1.92184162139893,0.0,0.0,1.20855021476746,896.427917480469,0.0,,2.66147828102112,0.19245009124279,0.0,566.345581054688,0.0,0.0,3.0,26.2999992370605,3.72749519348145,0.0,0.0,0.77947860956192,0.0,0.0,110.0,0.0,0.866591334342957,1.0,0.0,,0.0 -InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,0.0,0.0,132.009994506836,0.0,0.0,1.0,0.0,0.0,2.99156379699707,0.0,4.35998821258545,0.0,1.0,1.61535501480103,3.16618514060974,0.0,0.0,0.788675129413605,3.0,0.0,0.0,2.16618514060974,2.0,0.0,0.288675129413605,3.41421365737915,1.0,0.0,1.16618525981903,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0296333432197571,0.0,0.0,0.0,-0.0120881423354149,4.0,0.0,0.0,-0.00252103852108121,3.0,0.0,0.0,106.089729309082,0.0,0.0,0.0,4.0,-0.000207490578759462,0.333333343267441,1.0,0.0,0.0,0.0,83.7223052978516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,51.9660339355469,0.0,0.0,0.0,0.0,21.2611293792725,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,195.009994506836,1.0,0.0,3.0,0.0,0.0,4.27005577087402,0.0,6.77446889877319,0.0,1.0,2.20689940452576,5.33209180831909,1.0,1.41421353816986,1.79621577262878,3.58496260643005,0.0,0.0,5.33209180831909,2.0,0.0,0.56762957572937,4.99156379699707,2.0,0.0,3.33209204673767,0.19245009124279,2.77005553245544,0.0,0.0,20.0,2.66418385505676,0.0,2.18252205848694,1.0,0.0,0.0,1.0,0.866025388240814,0.132057368755341,0.0,0.0,0.577350258827209,-0.0442985966801643,6.0,0.0,0.0,-0.0193438325077295,3.20000004768372,0.0,0.40824830532074,191.229797363281,0.0,0.0,0.0,5.33333349227905,-0.00210653175599873,0.5,1.0,0.0,0.0,0.0,175.201019287109,0.5,0.0,0.0,-0.000279725209111348,0.0,1.0,0.0,0.0,0.40824830532074,0.0,1.63299322128296,0.0,32.0,0.0,0.0,160.587356567383,0.288675129413605,0.0,0.0,2.0,80.716552734375,0.0,0.0,0.288675129413605,0.0,0.0,38.0709648132324,1.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.235702261328697,0.0,0.0,31.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,,1.0,0.0277777779847383,290.029998779297,,0.0,14.0,0.0252291187644005,0.0,6.16486310958862,,12.9089260101318,0.0,3.96540641784668,3.16332960128784,12.1624612808228,1.0,5.55315780639648,2.04889035224915,4.45943164825439,0.0,2.0,15.7159271240234,0.0,0.0,1.3620947599411,8.26758480072021,1.0,0.0,15.9928302764893,0.840273797512054,5.25321865081787,,0.0833333358168602,50.0,13.6565818786621,0.467504769563675,4.36065673828125,0.0,,0.141878455877304,0.666666686534882,3.34855341911316,0.270350337028503,0.107038088142872,0.0546620637178421,2.62088251113892,-0.130517691373825,9.09090900421143,1.79927670955658,,0.00252233794890344,4.13265323638916,0.0,0.186996042728424,519.834899902344,0.0,0.0,0.702221035957336,2.21453285217285,-0.0899475887417793,0.400000005960464,5.0,,,0.0,571.609252929688,0.0,0.0,0.0,0.134907275438309,0.34432190656662,0.0,0.0331477746367455,0.25,0.636082768440247,2.38110160827637,1.01626551151276,0.0,150.0,,0.0,720.221313476562,1.48758697509766,0.0,0.0,1.04004192352295,652.752014160156,0.0,,2.22699189186096,0.20412415266037,0.0,406.627838134766,0.0,,4.0,53.310001373291,2.58764219284058,0.0,,0.397810816764832,,0.0,89.0,0.0,,1.0,,, -InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,0.0,88.0199966430664,0.0,0.0,1.0,0.0,0.0,2.43877744674683,0.0,5.13445711135864,0.0,1.0,1.22447609901428,3.49827718734741,0.0,0.0,0.512281954288483,3.0,0.0,0.0,2.49827718734741,2.0,0.0,0.129099443554878,3.41421365737915,0.0,0.0,1.55346596240997,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.127010121941566,0.0,0.0,0.0,-0.0337489172816277,4.0,0.0,0.0,-0.0580213516950607,3.0,0.0,0.0,81.9915924072266,0.0,0.0,0.0,4.0,0.0282652117311954,0.333333343267441,0.0,0.0,0.0,0.0,65.1293182373047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,39.5169258117676,0.0,0.0,0.0,0.0,15.3223676681519,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,46.25,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,1.0 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.86323297023773,1.0,0.0445750132203102,628.049987792969,,0.0,31.0,0.0474097840487957,0.5,9.29096126556396,,20.0433826446533,0.0,6.94562911987305,5.26710891723633,19.6610164642334,2.0,7.5181999206543,3.77830338478088,5.08746290206909,0.0,1.0,29.570405960083,1.0,2.62074136734009,2.96345019340515,12.4662551879883,1.0,0.0,35.3180313110352,1.9982715845108,8.10822582244873,,0.150174587965012,88.0,35.7520942687988,1.08343553543091,7.17953109741211,0.0,,0.519090533256531,1.0,6.324462890625,0.408480614423752,0.25716707110405,0.242734625935555,5.65824890136719,-0.299358695745468,13.4320983886719,3.53914260864258,,0.287190735340118,5.32544374465942,0.0,0.551823198795319,1080.85302734375,0.0,0.75,2.31121063232422,2.29072308540344,-0.338165611028671,0.5,6.0,,,0.0441941730678082,1282.33203125,0.0,0.0,0.0,0.153257921338081,1.17533838748932,0.0,0.175469577312469,0.0,1.29103946685791,2.67269611358643,1.63976919651031,0.0,458.0,,0.0324090607464314,1854.34838867188,3.75820827484131,0.0680413842201233,3.03934264183044,1.17348229885101,2014.71813964844,1.0,,7.24003458023071,0.635379731655121,0.5,1560.09875488281,1.0,,5.0,82.25,8.61607551574707,0.130245730280876,,1.46950852870941,0.0,0.0,210.0,0.0,2.1247763633728,3.0,0.0,,0.0 -InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.360342979431152,1.0,0.0277777779847383,244.050003051758,,0.0,17.0,0.0263114888221025,0.0,6.88960790634155,,16.4578647613525,0.0,3.30192732810974,3.47661900520325,15.2693929672241,1.0,7.06555128097534,2.295565366745,4.70043992996216,0.0,2.0,20.2096767425537,0.0,0.0,1.4992208480835,9.84493541717529,1.0,0.0,20.3211975097656,0.837080180644989,6.14706563949585,,0.0833333358168602,60.0,14.8229207992554,0.492020964622498,5.30440902709961,0.0,,0.221921861171722,1.0,4.20799398422241,0.340107887983322,0.0962250456213951,0.102668054401875,2.7140154838562,-0.174256935715675,11.0769233703613,1.83241188526154,,0.0727529898285866,5.02422142028809,0.0,0.236803397536278,524.327514648438,0.0,0.650697648525238,1.24490690231323,3.0,-0.0303171742707491,0.5,5.0,,,0.0,582.343811035156,0.0,0.0,0.0,0.0115666436031461,0.910866022109985,0.0,0.0263114888221025,0.650697648525238,0.902368903160095,1.31037068367004,0.894427180290222,0.0,262.0,,0.0,739.125427246094,2.12969565391541,0.0,0.0,0.908560276031494,672.144836425781,0.0,,2.33282566070557,0.284517794847488,0.0,422.677947998047,0.0,,4.0,72.120002746582,2.29763031005859,0.0,,0.444003134965897,,0.0,153.0,0.0,0.427365094423294,1.0,,,0.0 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,2.3848934173584,0.0,0.0180421955883503,59.0499992370605,0.0,0.0,17.0,0.0899004265666008,0.0,8.06013774871826,,42.6254844665527,0.0,0.0,4.06874370574951,19.1390419006348,0.0,3.04182171821594,3.36055588722229,4.45943164825439,0.0,5.0,32.2780838012695,0.0,0.0,2.82485914230347,8.59385776519775,0.0,0.0,59.3483276367188,1.35166883468628,5.03658103942871,,0.0453609228134155,54.0,38.4285202026367,0.701646268367767,4.76762008666992,0.0,0.0,0.306734055280685,0.666666686534882,4.19739627838135,0.280820846557617,0.226804599165916,0.0787403881549835,2.53098058700562,-0.0162514057010412,9.09090900421143,1.52339267730713,0.0,-0.115922793745995,3.1640625,0.0,0.653423190116882,816.74267578125,0.0,0.0,0.753461480140686,1.60000002384186,-0.0690034627914429,0.400000005960464,6.0,,0.0,0.0,928.669799804688,0.0,0.0,0.0,0.000419377931393683,0.181443691253662,0.0,0.290098965167999,0.0,1.04875481128693,6.08364343643188,0.0,0.0,140.0,0.0,0.0,1254.63745117188,2.88704609870911,0.0,0.0,0.0,1133.80932617188,0.0,0.0,3.69016051292419,0.494387745857239,0.0,501.830200195312,0.0,0.0,1.0,20.2299995422363,5.03910875320435,0.0,0.0,1.80107724666595,0.0,0.0,89.0,0.0,2.0223650932312,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,1.0,0.0320750139653683,106.029998779297,,0.0,9.0,0.0160375069826841,0.0,4.29499959945679,,14.2127227783203,0.0,6.08364343643188,2.36480784416199,9.66418361663818,1.0,4.74510288238525,1.46808743476868,4.32192802429199,0.0,1.0,12.4386529922485,0.0,0.0,0.891640186309814,6.69023466110229,0.0,0.0,10.3283681869507,0.506194233894348,4.30453062057495,,0.102062076330185,40.0,6.32836771011353,0.287289351224899,3.6421070098877,0.0,,0.054755475372076,999.0009765625,2.59263896942139,0.264795362949371,0.0589255653321743,0.0130945695564151,1.80083346366882,-0.138900905847549,10.0,1.25044357776642,,0.0180205646902323,4.76033067703247,0.0,0.0833333358168602,357.433959960938,0.0,0.5,0.451184451580048,3.11111116409302,-0.010925030335784,0.999000012874603,5.0,,,0.0,383.633331298828,0.0,0.0,0.0,-0.000577134662307799,0.235702261328697,0.0,0.0,0.0,0.5,1.0,0.0,0.0,9000000512.0,,0.0,450.459320068359,1.04044008255005,0.0,0.0,0.0,335.864044189453,0.0,,1.05473780632019,0.16666667163372,0.0,144.976303100586,0.0,,5.0,40.1300010681152,1.04044008255005,0.0,,0.130245730280876,,0.0,820130816.0,0.0,0.122617043554783,1.0,,,0.0 -InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.203779503703117,1.0,0.0277777779847383,153.020004272461,,0.0,10.0,0.0284601077437401,0.0,4.74221324920654,,10.5489377975464,0.0,5.08567523956299,2.5753345489502,9.66418361663818,1.0,5.67623996734619,1.67666685581207,4.16992521286011,0.0,2.0,11.9962759017944,0.0,0.0,1.06372153759003,6.69023466110229,0.0,0.0,11.6604595184326,0.587186932563782,4.3425350189209,,0.0833333358168602,40.0,6.77074480056763,0.315203547477722,3.43006896972656,0.0,,0.0813550129532814,0.666666686534882,2.81349611282349,0.213321149349213,0.142258897423744,0.0202667620033026,1.99955224990845,-0.0543274320662022,7.11111116409302,1.20977282524109,,-0.0156051628291607,3.23966932296753,0.0,0.147883057594299,374.6103515625,0.0,0.25,0.469913214445114,1.70414197444916,-0.0910379067063332,0.400000005960464,5.0,,,0.0,405.678802490234,0.0,0.0,0.0,0.0551012977957726,0.176776692271233,1.0,0.0215165745466948,0.0,0.402368932962418,1.0,0.0,0.0,86.0,,0.0,487.115997314453,1.06903564929962,0.0,0.0,0.0,380.551849365234,0.0,,1.40829122066498,0.117851130664349,0.0,142.357681274414,0.0,,4.0,37.2999992370605,1.30473780632019,0.0,,0.279316931962967,,0.0,67.0,0.0,0.260628938674927,0.0,,,0.0 -InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.401226162910461,0.0,0.102062076330185,515.02001953125,1.0,0.0,11.0,0.0416666679084301,0.0,6.71383762359619,0.0,12.5489377975464,0.0,6.40992593765259,4.15737056732178,11.9962759017944,2.0,5.14491653442383,2.90102982521057,4.45943164825439,0.0,0.0,15.1028366088867,0.0,0.0,2.00168609619141,8.10444831848145,0.0,0.0,12.6604595184326,1.39536130428314,5.3256983757019,0.0,0.102062076330185,48.0,8.99627590179443,0.99775218963623,4.25315809249878,1.0,1.0,0.27250462770462,0.75,3.15737056732178,0.267305880784988,0.0721687823534012,0.133764311671257,2.15854430198669,-0.174462333321571,9.09090900421143,1.62123441696167,0.0,0.0612367428839207,4.79289960861206,1.0,0.165963649749756,502.193420410156,0.0,0.0,0.713373184204102,3.26530623435974,-0.0104256104677916,0.428571432828903,6.0,0.0,0.0,0.0,531.114685058594,0.0,0.0,0.0,-0.0094142397865653,0.402368932962418,1.0,0.0,0.5,0.492799282073975,0.5,1.39613628387451,0.0,168.0,0.0,0.0,617.490844726562,0.86186808347702,0.0,0.0,0.70710676908493,504.780609130859,0.0,0.0,1.07640624046326,0.0,0.0,342.497833251953,5.0,0.0,0.0,26.2999992370605,1.26007962226868,0.0,0.0,0.28739070892334,0.0,0.0,118.0,0.0,0.377112537622452,1.0,0.0,0.0,0.0 -InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,2.0,0.0,628.090026855469,0.0,0.0,18.0,0.0,0.0,14.1977872848511,0.0,65.5999298095703,0.0,0.0,6.34889364242554,26.3746089935303,0.0,0.0,8.67601680755615,5.08746290206909,6.00000021222513e-06,0.0,83.9794998168945,6.0,0.0,4.16231918334961,14.0,4.0,0.0,59.0127639770508,0.0,6.5,6.0,0.0,76.0,0.0,0.0,9.0,0.0,0.0,0.0,999.0009765625,4.5,0.426843076944351,0.0,0.0,0.0,-0.146236464381218,22.2040824890137,0.0,0.0,-0.164087653160095,6.25,0.0,4.78086137771606,1027.05688476562,0.0,9.99999971718069e-10,0.0,9.67901229858398,0.096902571618557,0.999000012874603,0.0,0.0,0.0,0.952538251876831,1098.83435058594,4.76220293421648e-06,0.0,0.0,0.0,0.0,0.0,3.6535382270813,0.0,5.0,0.0,0.0,0.0,80000000000.0,0.0,2.2433910369873,1452.37145996094,9.0,1.0,0.0,0.0,865.379821777344,4.0,0.0,3.0,4.5,0.000425463658757508,0.0,0.0,0.0,0.0,40.4599990844727,0.0,3.0,0.0,7.94174385070801,0.0,0.0,-2064771072.0,0.0,2.54448986053467,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,385.019989013672,0.0,0.0,5.0,0.0,0.0,6.94842290878296,0.0,20.2555065155029,0.0,2.40685200691223,5.03687238693237,16.4673233032227,0.0,0.0,3.64900183677673,4.0,0.0,0.0,12.6791410446167,4.0,0.0,2.74539113044739,6.24264049530029,2.0,0.0,11.6791410446167,1.91809749603271,3.91421365737915,0.0,0.0,26.0,7.33957052230835,1.07540082931519,2.41421365737915,0.0,0.0,0.561797738075256,0.75,1.45710682868958,0.0232434086501598,0.0,0.280898869037628,0.853553414344788,-0.0027900175191462,8.0,0.478553384542465,0.0,-0.013208587653935,7.0,0.0,0.0,577.820068359375,0.0,0.0,0.25,7.19999980926514,0.00250104675069451,0.428571432828903,2.0,2.0,0.0,0.0,536.88134765625,0.142857149243355,0.0,0.0,0.00156295159831643,125.0,0.0,0.0,0.0,0.0,0.0,2.87443280220032,0.0,84.0,0.0,0.0,464.163787841797,0.0,0.0,0.0,0.0,367.315826416016,0.0,0.0,0.0,0.0,0.0,264.881225585938,4.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,0.0,91.0199966430664,0.0,0.0,3.0,0.0,0.0,3.30864071846008,0.0,7.54893827438354,0.0,3.96540641784668,1.58956229686737,5.66418409347534,0.0,0.0,0.669781148433685,3.58496260643005,0.0,0.0,4.66418409347534,2.0,0.0,0.283113896846771,4.8284273147583,0.0,0.0,3.66418385505676,0.111803397536278,2.91421365737915,0.0,0.0,18.0,2.66418385505676,0.025000000372529,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.222211331129074,0.0,0.0,0.5,-0.129923298954964,6.0,0.25,0.0,-0.0055545661598444,5.0,0.0,0.0,136.854614257812,0.0,0.200000002980232,0.0,5.33333349227905,0.0879452005028725,0.400000005960464,0.0,0.0,0.0,0.0,121.180557250977,0.0,0.0,0.0,-0.105551101267338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,94.4327774047852,0.0,0.0,0.0,0.0,65.6001739501953,0.0,0.0,0.0,0.0,0.0,37.582691192627,2.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0527046285569668,0.0,0.0,282.010009765625,0.0,0.0,5.0,0.0,0.0,4.7232346534729,0.0,7.77446889877319,0.0,1.65096366405487,2.61513566970825,6.33209180831909,1.0,2.38110160827637,1.5917249917984,3.80735492706299,0.0,0.0,6.66418409347534,1.0,0.0,0.856517195701599,5.69867038726807,1.0,0.0,5.66418409347534,0.413617253303528,3.30806040763855,0.0,0.0,24.0,3.33209204673767,0.117851130664349,2.30209517478943,1.0,0.0,0.0,0.666666686534882,1.47839784622192,0.0797122344374657,0.0,0.0,0.696923434734344,-0.0302930995821953,7.0,0.20412415266037,0.0,-0.00931228045374155,4.16666650772095,1.0,0.105409257113934,262.653900146484,0.0,0.0,0.0,3.83999991416931,-0.000220820147660561,0.400000005960464,3.0,0.0,0.0,0.0,245.887252807617,0.200000002980232,0.0,0.0,-2.96745365631068e-05,0.0,1.0,0.0,0.0,0.288675129413605,0.0,2.80396580696106,0.0,50.0,0.0,0.0,231.756607055664,0.492799282073975,0.0,0.0,0.816496610641479,171.465881347656,0.0,0.0,0.40824830532074,0.0,0.0,91.2363204956055,2.0,0.0,0.0,20.2299995422363,0.20412415266037,0.0,0.0,0.149071201682091,0.0,0.0,45.0,0.0,0.127240225672722,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,0.0,80.0199966430664,0.0,0.0,2.0,0.0,0.0,6.04924249649048,2.0,91.5161819458008,0.0,2.38110160827637,3.77746033668518,15.3053512573242,0.0,0.0,2.31751441955566,3.32192802429199,0.0,0.0,14.3053512573242,2.0,0.0,1.38873016834259,4.12132024765015,0.0,0.0,13.3053512573242,1.36370599269867,2.41421365737915,0.0,0.0,14.0,44.2580909729004,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0603084452450275,0.0,0.0,0.353553384542465,-0.0199051816016436,5.0,0.0,0.0,0.00153926759958267,4.0,0.0,0.0,292.561614990234,0.0,0.0,0.0,4.0,-0.0289087221026421,0.5,1.0,0.0,0.0,0.0,246.932342529297,0.0,0.0,0.0,0.0171204134821892,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,177.120544433594,0.0,0.0,0.0,0.0,108.673385620117,0.0,0.0,0.0,0.0,0.0,41.9482917785645,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,0.0,0.0304290316998959,91.0199966430664,0.0,0.0,2.0,0.0,0.0,3.51016235351562,0.0,7.13445711135864,0.0,0.5,1.74188530445099,6.99655437469482,0.0,1.41421353816986,1.12982392311096,3.58496260643005,0.0,1.0,8.21792888641357,2.0,0.0,0.555794894695282,4.40577745437622,1.0,0.144337564706802,2.33209204673767,0.272891163825989,2.8938467502594,0.0,0.144337564706802,26.0,0.0,0.0608580633997917,2.38962864875793,0.0,0.0,0.0,0.5,1.64384686946869,0.239799708127975,0.0,0.0,1.12993609905243,-0.177006289362907,4.16666650772095,0.288675129413605,0.0,0.0592698305845261,1.63265311717987,0.0,0.129099443554878,159.186920166016,0.0,0.0,0.0,0.979591846466064,-0.00216339901089668,0.333333343267441,1.0,0.0,0.0,0.0,163.589599609375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.816496610641479,0.0,26.0,0.0,0.0,184.139907836914,0.40824830532074,0.0,0.0,1.0,46.7314300537109,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,2.0,26.0300006866455,0.0,0.0,1.0,0.127240225672722,0.0,0.0304290316998959,29.0,0.0,0.0912870913743973,0.0,1.0,0.0,0.0 -InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0689354091882706,0.0,0.0248451996594667,88.0199966430664,0.0,0.0,7.0,0.0124225998297334,0.0,4.20382833480835,0.0,8.7199764251709,0.0,5.08567523956299,2.24408769607544,8.49855613708496,0.0,3.04182171821594,1.32678127288818,4.0,0.0,1.0,9.66474056243896,1.0,0.0,0.779442012310028,5.81999111175537,0.0,0.0,7.69235849380493,0.428894191980362,3.9318516254425,0.0,0.102062076330185,34.0,3.33237051963806,0.23654879629612,2.91228413581848,0.0,0.0,0.0468903034925461,0.666666686534882,2.30209517478943,0.169190898537636,0.0721687823534012,0.0111111113801599,1.59538793563843,-0.0581484660506248,6125.0,1.10517168045044,0.0,-0.0628332123160362,3.11111116409302,0.0,0.0645497217774391,303.426055908203,0.0,0.0,0.348461717367172,1.79999995231628,0.0630652233958244,0.400000005960464,4.0,0.0,1.0,0.0,318.813079833984,0.0,0.0,0.333333343267441,-0.021705212071538,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,0.0,0.0,357.383239746094,0.492799282073975,0.0,0.0,0.0,248.888458251953,0.0,0.0,0.594861328601837,0.0,0.0,83.0436706542969,0.0,0.0,4.0,36.6800003051758,0.492799282073975,0.0,1.0,0.103403113782406,0.0,0.0,60.0,0.0,0.097883053123951,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,0.0,0.0,139.009994506836,0.0,0.0,3.0,0.0,0.0,3.80902099609375,0.0,6.77446889877319,0.0,1.0,1.88602602481842,5.33209180831909,0.0,1.41421353816986,1.25726962089539,3.58496260643005,0.0,0.0,5.66418409347534,1.0,0.0,0.413262367248535,4.99156379699707,1.0,0.0,3.33209204673767,0.170555755496025,2.77005553245544,0.0,0.0,20.0,2.33209204673767,0.0,2.18252205848694,1.0,0.0,0.0,1.0,0.866025388240814,0.0962972640991211,0.0,0.0,0.577350258827209,-0.0196815580129623,6.0,0.0,0.0,-0.0427490584552288,3.20000004768372,0.0,0.182574182748795,175.262023925781,0.0,0.0,0.0,5.33333349227905,0.0116288773715496,0.5,2.0,0.0,0.0,0.0,159.869140625,0.25,0.0,0.0,0.00265310751274228,0.0,0.0,0.0,0.0,0.40824830532074,0.0,2.14913988113403,0.0,32.0,0.0,0.0,145.18083190918,0.288675129413605,0.0,0.0,1.15470051765442,79.3972930908203,0.0,0.0,0.288675129413605,0.0,0.0,40.8301239013672,1.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0912870913743973,0.0,0.0,31.0,0.0,0.0527046285569668,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.9914710521698,0.0,0.020833333954215,179.039993286133,,0.0,15.0,0.0650676786899567,0.0,7.27794933319092,,27.9744453430176,0.0,0.333333343267441,3.62457323074341,15.8997507095337,0.0,5.65685415267944,2.75256586074829,4.45943164825439,0.0,4.0,24.1353168487549,0.0,0.0,1.94393134117126,8.43072128295898,1.0,0.0,32.6225395202637,0.993140041828156,5.14706563949585,,0.0555555559694767,52.0,19.7637214660645,0.633584558963776,4.57158422470093,0.0,,0.263694375753403,1.0,3.71862435340881,0.352315306663513,0.205950379371643,0.0643035173416138,2.52238631248474,-0.115598127245903,9.09090900421143,1.8050400018692,0.0,-0.0866861343383789,3.59999990463257,0.0,0.450802117586136,626.899536132812,0.0,0.0,0.862070739269257,1.9753086566925,0.00937171746045351,0.5,6.0,,0.0,0.0,697.917297363281,0.0,0.0,0.0,-0.0427984781563282,0.228962242603302,0.0,0.122357375919819,0.333333343267441,0.873773455619812,3.30192732810974,0.577350258827209,0.0,148.0,,0.0,909.876647949219,2.09372901916504,0.0,0.0,1.20855021476746,799.546203613281,0.0,0.0,2.48133158683777,0.284517794847488,0.0,404.024444580078,0.0,0.0,2.0,29.4599990844727,3.43489599227905,0.0,0.0,0.968455731868744,0.0,0.0,97.0,0.0,0.841096341609955,0.0,0.0,,0.0 -InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0228217728435993,0.0,0.0,674.02001953125,1.0,0.0,8.0,0.0,0.0,7.30520915985107,0.0,12.5489377975464,0.0,9.33325862884521,4.48839092254639,10.6641836166382,1.0,2.07099652290344,2.91150546073914,4.45943164825439,0.0,0.0,11.4386529922485,1.0,0.0,1.74419558048248,8.52709770202637,1.0,0.0,8.66418361663818,1.05655586719513,5.27005577087402,0.0,0.0,40.0,7.66418409347534,0.622097790241241,3.95028901100159,0.0,0.0,0.351501196622849,0.800000011920929,2.13502788543701,0.191857397556305,0.0,0.186048895120621,1.33291590213776,-0.0930832847952843,11.0,0.817513883113861,0.0,0.00166334968525916,8.10000038146973,0.0,0.0645497217774391,436.058807373047,0.0,0.5,0.489681273698807,10.0,-0.00427390495315194,0.444444447755814,7.0,0.0,0.0,0.0,418.575042724609,0.0,0.0,0.0,-0.000228688033530489,0.283756941556931,0.0,0.0,0.0,0.40824830532074,0.0,2.07099652290344,0.0,212.0,0.0,0.0,397.980804443359,0.288675129413605,0.0,0.0,125.0,334.842498779297,0.0,0.0,0.20412415266037,0.0,0.0,282.629791259766,7.0,0.0,0.0,37.2999992370605,0.144337564706802,0.0,0.0,0.0456435456871986,0.0,0.0,139.0,0.0,0.0322748608887196,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,358.010009765625,0.0,0.0,4.0,0.0,0.0,6.05317211151123,0.0,13.1277532577515,0.0,2.94168281555176,4.14626455307007,9.33957004547119,0.0,0.0,2.83711719512939,3.80735492706299,0.0,0.0,8.33957004547119,4.0,0.0,2.09077024459839,5.5355339050293,2.0,0.0,7.33957052230835,1.17221164703369,3.41421365737915,0.0,0.0,22.0,3.0,0.61237245798111,2.06066012382507,0.0,0.0,0.306186228990555,1.0,1.20710682868958,0.0265687238425016,0.0,0.0,0.676776707172394,-0.0147826205939054,7.0,0.353553384542465,0.0,0.000153306478750892,6.0,0.0,0.0,382.405700683594,0.0,0.0,0.176776692271233,6.0,0.0010801957687363,0.5,2.0,1.0,0.0,0.0,347.0576171875,0.16666667163372,0.0,0.0,0.000242304551647976,0.0,0.0,0.0,0.0,0.0,0.0,3.18108296394348,0.0,56.0,0.0,0.0,289.407623291016,0.0,0.0,0.0,0.0,216.12141418457,0.0,0.0,0.0,0.0,0.0,146.643371582031,4.0,0.0,0.0,25.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.229917213320732,0.0,0.0,731.02001953125,1.0,0.0,10.0,0.0,0.0,7.89099597930908,0.0,12.1344566345215,0.0,4.61053943634033,4.42057418823242,10.8306474685669,0.0,1.83548891544342,2.8324511051178,4.45943164825439,0.0,0.0,12.1627397537231,6.0,0.0,1.89760756492615,8.69023418426514,3.0,0.0,10.4982776641846,1.09144377708435,5.20190715789795,0.0,0.0,42.0,8.49827766418457,0.446741998195648,4.00727272033691,0.0,0.0,0.269250333309174,0.75,2.5485475063324,0.212510138750076,0.0,0.157446950674057,1.51169800758362,-0.0764127895236015,11.0,0.6910440325737,0.0,-0.0299161802977324,6.69421482086182,1.0,0.302451461553574,496.725036621094,0.0,0.0,0.5,6.40000009536743,-0.00386526179499924,0.428571432828903,2.0,0.0,0.0,0.0,492.121978759766,0.516459047794342,0.0,0.0,-0.0464363880455494,0.333333343267441,0.0,0.0,0.0,0.61237245798111,0.0,4.78212213516235,0.0,188.0,0.0,0.0,521.638488769531,0.841260969638824,0.0,0.0,0.908560276031494,461.131866455078,0.0,0.0,0.798985481262207,0.0,0.0,348.683898925781,5.0,1.0,0.0,20.3099994659424,0.380900830030441,0.0,0.0,0.530093252658844,0.0,0.0,111.0,0.0,0.532946407794952,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0510310381650925,0.0,0.0,1339.01000976562,1.0,0.0,11.0,0.0,0.0,9.97931575775146,0.0,14.7744693756104,0.0,15.159595489502,6.26478433609009,13.3320922851562,0.0,2.20812511444092,4.280442237854,4.80735492706299,0.0,0.0,13.6641836166382,2.0,0.0,2.63239216804504,10.6484184265137,2.0,0.0,11.3320922851562,1.68460559844971,6.77005577087402,0.0,0.0,52.0,10.3320922851562,1.06619608402252,5.01094913482666,0.0,0.0,0.665526151657104,1.0,2.88502788543701,0.121041655540466,0.0,0.408098042011261,1.86324608325958,-0.0234891343861818,14.0,1.19251394271851,0.0,-0.0351925380527973,11.0769233703613,1.0,0.144337564706802,645.704162597656,0.0,0.0,0.754846334457397,13.0909090042114,-0.00172985868994147,0.5,10.0,0.0,0.0,0.0,625.938781738281,0.0833333358168602,0.0,0.0,-0.000106062878330704,0.471256941556931,0.0,0.0,0.0,0.40824830532074,0.0,3.91727495193481,0.0,444.0,0.0,0.0,607.423950195312,0.288675129413605,0.0,0.0,0.603022694587708,534.887145996094,0.0,0.0,0.20412415266037,0.0,0.0,480.387420654297,10.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,239.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.305605411529541,0.0,0.0,3446.080078125,1.0,3.63291311264038,27.0,0.0,0.0,17.1354961395264,0.0,37.0716972351074,0.0,17.7129859924316,10.3153896331787,37.7298355102539,0.0,0.0,6.26254415512085,5.70043992996216,0.0,0.0,39.3721618652344,12.0,0.0,3.73256421089172,19.3492431640625,3.0,0.0,38.0450286865234,2.06110692024231,12.6819801330566,0.0,0.0,104.0,39.2871360778809,1.20912551879883,9.3639612197876,0.0,6.0,0.714866280555725,1.0,6.40165042877197,1.10208320617676,0.0,0.387459248304367,4.37132024765015,-0.837706208229065,26.0,2.98115539550781,0.0,0.350542187690735,19.7530860900879,0.0,0.182665541768074,924.474060058594,0.0,0.0,2.03033018112183,18.1728401184082,0.190811038017273,0.5,6.0,0.0,0.0,0.0186432246118784,914.166259765625,0.1875,0.0,0.0,-0.865942060947418,1.38074266910553,0.0,0.0,1.89736664295197,0.926776707172394,0.0,5.92270755767822,0.0,2221.0,0.0,0.0,939.019348144531,1.43566012382507,0.176776692271233,0.0,0.0,936.070983886719,0.0,0.0,2.03033018112183,0.0,0.0,933.927307128906,15.0,0.0,0.0,82.2600021362305,1.88832521438599,0.0,0.0,0.290619105100632,0.0,0.0,593.0,0.0,0.3820461332798,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,0.0,604.010009765625,0.0,0.0,6.0,0.0,0.0,6.3969612121582,0.0,9.77446937561035,0.0,9.33325862884521,4.02333450317383,8.33209228515625,0.0,0.0,2.49137377738953,4.16992521286011,0.0,0.0,7.33209180831909,2.0,0.0,1.51166725158691,6.94974756240845,1.0,0.0,6.33209180831909,0.892133474349976,4.41421365737915,0.0,0.0,30.0,5.33209180831909,0.505833625793457,2.76776695251465,0.0,0.0,0.269290059804916,1.0,1.70710682868958,0.0834003686904907,0.0,0.127916812896729,1.03033006191254,-0.0336307436227798,9.0,0.603553414344788,0.0,-0.00744553282856941,8.0,0.0,0.0,358.569061279297,0.0,0.0,0.338388353586197,8.0,-0.000603174732532352,0.5,6.0,0.0,0.0,0.0,334.787200927734,0.0,0.0,0.0,-2.04328189283842e-05,0.176776692271233,0.0,0.0,0.0,0.0,0.0,2.07099652290344,0.0,120.0,0.0,0.0,295.125946044922,0.0,0.0,0.0,0.0,247.241943359375,0.0,0.0,0.0,0.0,0.0,196.14469909668,7.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,0.0,0.0,351.019989013672,0.0,0.0,7.0,0.0,0.0,6.1370677947998,0.0,10.7199764251709,0.0,11.2405834197998,3.65432047843933,9.33237075805664,0.0,0.0,2.2304413318634,4.32192802429199,0.0,0.0,8.33237075805664,0.0,0.0,1.32716023921967,7.65685415267944,0.0,0.0,7.33237028121948,0.761667251586914,4.91421365737915,0.0,0.0,34.0,6.33237028121948,0.41358008980751,3.12132024765015,0.0,0.0,0.204056948423386,0.800000011920929,1.95710682868958,0.196927860379219,0.0,0.0871516987681389,1.20710682868958,-0.032428715378046,10.0,0.728553414344788,0.0,-0.0564901493489742,9.0,0.0,0.0,358.535797119141,0.111111111938953,0.0,0.426776707172394,9.14285755157471,-0.00824443250894547,0.444444447755814,6.0,0.0,2.0,0.0,341.387145996094,0.0,0.0,0.0,0.00375056429766119,0.239276692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,165.0,0.0,0.0,308.104827880859,0.0,0.0,0.0,0.0,262.674133300781,0.0,0.0,0.0,0.0,0.0,212.838973999023,6.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.567142248153687,2.0,0.0320750139653683,331.010009765625,,0.0,14.0,0.0160375069826841,0.0,6.41131544113159,,11.7744693756104,0.0,6.94562911987305,3.42296552658081,11.3320922851562,0.0,3.53277564048767,2.58257651329041,4.45943164825439,0.0,1.0,15.9962759017944,1.0,2.62074136734009,1.61695730686188,8.31999111175537,1.0,0.0,14.9962759017944,0.846021771430969,5.16583204269409,,0.102062076330185,52.0,9.66418361663818,0.483488887548447,4.67706823348999,0.0,,0.168031319975853,1.0,3.62157440185547,0.0841167643666267,0.0510310381650925,0.0784944146871567,2.17273831367493,-0.0306191369891167,9.09090900421143,1.51341998577118,,-0.0113081112504005,3.59999990463257,0.0,0.487841844558716,574.026794433594,0.0,0.0,0.637136876583099,2.21453285217285,1.08727454062318e-05,0.5,5.0,,,0.0559016987681389,633.110595703125,0.333333343267441,0.0,0.0,-0.000138163653900847,0.378354996442795,0.0,0.0975683629512787,0.0,1.19481432437897,0.0,3.42215824127197,0.0,150.0,,0.0186339002102613,819.947021484375,2.34226155281067,0.20412415266037,1.0,0.816496610641479,696.141662597656,1.0,,2.63822722434998,0.348461717367172,1.41421353816986,403.102691650391,0.0,,5.0,20.2299995422363,2.54129409790039,0.102062076330185,,0.765472948551178,0.0,0.0,99.0,0.0,0.707322776317596,0.0,0.0,,0.0 -InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,1.37862288951874,0.0,0.0320750139653683,466.019989013672,,0.0,11.0,0.0226804614067078,0.0,9.43906593322754,,121.998649597168,0.0,6.08364343643188,4.38555717468262,10.664740562439,0.0,3.04182171821594,4.66757917404175,4.45943164825439,0.0,1.0,14.3323707580566,0.0,0.0,2.06756949424744,7.61288404464722,3.0,0.0,11.3323707580566,1.18511736392975,4.60517168045044,,0.102062076330185,48.0,7.16618537902832,0.679265797138214,4.70095920562744,0.0,,0.281063169240952,999.0009765625,2.82991647720337,0.114621914923191,0.0510310381650925,0.136082768440247,1.96861410140991,-0.0831901207566261,11.0,1.3690824508667,0.0,0.0192621946334839,4.13265323638916,0.0,1.88561809062958,615.638793945312,0.0,0.0,0.535074770450592,3.26530623435974,0.00600936589762568,0.999000012874603,6.0,,0.0,0.353553384542465,634.633850097656,1.5,0.0,0.0,0.000586918380577117,0.306186228990555,0.0,0.353553384542465,0.0,1.51036298274994,0.0,4.02369213104248,0.0,10000000000.0,,0.117851130664349,823.591674804688,1.86188173294067,0.288675129413605,0.0,1.5,623.849670410156,0.0,,2.10315251350403,0.433012694120407,0.0,347.911804199219,0.0,,5.0,0.0,2.15055680274963,0.144337564706802,,1.71438097953796,0.0,0.0,-1474836480.0,0.0,1.64145445823669,0.0,0.0,,0.0 -InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.84952402114868,2.0,0.135100573301315,784.039978027344,,0.333333343267441,22.0,0.190714806318283,0.0,9.65008163452148,,18.6833953857422,0.0,3.14734530448914,5.16204738616943,18.9928302764893,0.0,6.85405731201172,4.39117097854614,5.0,0.0,3.0,29.2060451507568,2.0,1.51967132091522,2.44751119613647,11.7591485977173,3.0,0.0833333358168602,25.2652988433838,1.81172013282776,7.51596832275391,,0.341746121644974,84.0,21.6570148468018,1.22671377658844,7.43650150299072,0.0,,0.60541707277298,1.0,5.36593198776245,0.464573055505753,0.58547580242157,0.323538035154343,4.44936418533325,-0.329578787088394,12.4567470550537,3.6977527141571,1.0,0.119165107607841,4.7039999961853,0.0,1.09919619560242,902.191467285156,0.0,0.0,2.29166650772095,2.83111119270325,0.0452915504574776,0.5,6.0,,0.0,0.144337564706802,1052.16345214844,0.595275402069092,0.0,0.0,-0.16602486371994,1.52478992938995,0.0,0.0328614637255669,0.63245552778244,1.96519804000854,3.14734530448914,2.70229744911194,0.0,425.0,,0.0,1517.44091796875,2.73729491233826,0.25,1.43721640110016,3.10280632972717,1305.22058105469,1.0,0.0,4.53355503082275,0.136082768440247,1.56827390193939,1047.15185546875,1.0,0.0,3.0,51.0499992370605,6.39498090744019,0.0,0.0,1.08976674079895,0.0,0.0360843911767006,208.0,0.0,1.63325119018555,1.0,0.0,,0.0 -InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,0.0,0.0,810.010009765625,0.0,0.0,7.0,0.0,0.0,7.23420429229736,0.0,10.3599882125854,0.0,11.2405834197998,4.61535501480103,9.16618537902832,0.0,0.0,2.90999555587769,4.32192802429199,0.0,0.0,8.16618537902832,2.0,0.0,1.80767750740051,7.65685415267944,1.0,0.0,7.16618537902832,1.10144436359406,4.91421365737915,0.0,0.0,34.0,6.16618537902832,0.653838753700256,3.12132024765015,0.0,0.0,0.373945474624634,0.800000011920929,1.95710682868958,0.0296331718564034,0.0,0.201919376850128,1.20710682868958,-0.0120891109108925,10.0,0.728553414344788,0.0,-0.00252518872730434,9.0,0.0,0.0,439.604064941406,0.0,0.0,0.426776707172394,9.14285755157471,-0.000196016044355929,0.444444447755814,7.0,0.0,0.0,0.0,412.755950927734,0.0,0.0,0.0,-6.19201682638959e-06,0.239276692271233,0.0,0.0,0.0,0.0,0.0,2.12520051002502,0.0,165.0,0.0,0.0,370.323547363281,0.0,0.0,0.0,0.0,320.386596679688,0.0,0.0,0.0,0.0,0.0,267.09033203125,8.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.06422424316406,2.0,0.0277777779847383,652.0,,0.0,15.0,0.0299263969063759,0.0,8.09385776519775,,12.0,0.0,4.88359355926514,4.26829051971436,12.0,1.0,6.59753942489624,4.07613277435303,4.58496236801147,0.0,2.0,17.0,3.0,1.76976454257965,2.01241135597229,9.19023418426514,3.0,0.0,15.0,1.11920237541199,5.53702354431152,,0.0833333358168602,58.0,10.0,0.636488676071167,5.4919228553772,0.0,,0.421832323074341,0.75,3.64884853363037,0.00121217640116811,0.100592233240604,0.208075866103172,2.43672227859497,-0.00027736253105104,10.0833330154419,1.63807117938995,0.0,-0.000279504369245842,3.80622839927673,1.0,1.42955839633942,751.80029296875,0.0,0.0,1.19280898571014,2.77777767181396,-4.66834135295358e-05,0.428571432828903,4.0,,0.0,0.25,828.0185546875,1.60356748104095,0.0,0.0,-2.49632171289704e-06,0.721404492855072,1.0,0.25,0.0,1.71448707580566,0.333333343267441,5.65763330459595,0.0,201.0,,0.0833333358168602,1094.2109375,2.35468101501465,0.288675129413605,1.0,2.52982211112976,922.826721191406,1.0,,2.63406991958618,0.433012694120407,2.55577230453491,574.133850097656,0.0,0.0,4.0,0.0,2.49030327796936,0.144337564706802,0.0,1.39140295982361,0.0,0.0,126.0,0.0,1.3194385766983,0.0,0.0,,0.0 -InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.01235008239746,3.0,0.020833333954215,1360.01000976562,0.0,0.0,25.0,0.050983615219593,0.0,11.6019144058228,,16.7744693756104,0.0,0.5,5.8783073425293,16.3320922851562,0.0,5.11154460906982,6.70864915847778,5.0,0.25,4.0,26.6641845703125,7.0,1.41421353816986,2.8702826499939,12.723614692688,7.0,0.0,26.3283672332764,1.92223536968231,7.03171062469482,,0.0555555559694767,84.0,27.3246440887451,1.46375644207001,8.38072967529297,0.0,0.0,0.662971496582031,0.5,4.80670404434204,0.0750797763466835,0.16666667163372,0.305070132017136,3.95738744735718,-0.0243459865450859,14.0625,3.03390645980835,0.0,-0.0112260207533836,4.34911251068115,0.0,2.86690592765808,1162.05151367188,0.0,0.0,1.39334714412689,3.25,-0.00184562150388956,0.333333343267441,3.0,,0.0,0.5,1343.06982421875,5.04674816131592,0.0,0.0,-0.000124447862617671,0.768928706645966,0.0,0.465287566184998,0.0,3.44887828826904,3.53277564048767,3.97268962860107,0.0,392.0,0.0,0.144337564706802,1959.61437988281,4.23766851425171,0.577350258827209,3.88393425941467,9.26410293579102,1870.52038574219,2.0,0.0,6.63111352920532,0.843189537525177,5.76183605194092,1646.66882324219,0.0,0.0,2.0,20.2299995422363,9.66980648040771,0.235702261328697,0.0,2.54504346847534,0.0,0.0,154.0,0.0,3.04190325737,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,,0.0,0.0277777779847383,140.020004272461,,0.0,8.0,0.0248451996594667,0.0,4.20382833480835,,9.54893779754639,0.0,3.96540641784668,2.27456378936768,8.66418361663818,0.0,4.29827976226807,1.48871433734894,4.0,0.0,2.0,11.3283681869507,0.0,0.0,0.881731867790222,5.98312759399414,0.0,0.0,10.1028366088867,0.464163094758987,3.80453038215637,,0.0833333358168602,36.0,2.66418385505676,0.259390205144882,3.23902487754822,0.0,,0.0496903993189335,0.333333343267441,2.54033637046814,0.166801989078522,0.16666667163372,0.00555555569007993,1.50166130065918,-0.0340428240597248,6125.0,1.02437734603882,,-0.0821191072463989,2.51999998092651,0.0,0.129099443554878,310.432037353516,0.0,0.333333343267441,0.333333343267441,1.48760330677032,0.0340428240597248,0.25,6.0,,,0.0,331.359985351562,0.0,0.0,0.0,-0.00128189276438206,0.0833333358168602,0.0,0.0166666675359011,0.0,0.471404522657394,1.0,0.0,0.0,60.0,,0.0,393.240386962891,1.13807117938995,0.0,0.0,0.0,277.594329833984,0.0,,1.04044008255005,0.16666667163372,0.0,60.4979057312012,0.0,,4.0,40.4599990844727,1.13807117938995,0.0,,0.206806227564812,,0.0,54.0,0.0,,0.0,,, -InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.260930955410004,1.0,0.0320750139653683,469.019989013672,,0.0,14.0,0.0226804614067078,0.0,7.61746168136597,,14.5489377975464,0.0,7.73231601715088,4.06471395492554,13.9962759017944,2.0,5.66530609130859,2.84206128120422,4.70043992996216,0.0,1.0,17.7707443237305,2.0,0.0,1.56121611595154,9.68179798126221,1.0,0.0,16.3246440887451,0.846315920352936,6.19837713241577,,0.102062076330185,58.0,9.99627590179443,0.511972844600677,5.30268716812134,0.0,,0.220041275024414,1.0,3.89307284355164,0.268662869930267,0.0721687823534012,0.100851751863956,2.30774211883545,-0.189448982477188,11.0769233703613,1.75152254104614,,0.101356007158756,5.671875,0.0,0.336294502019882,617.083984375,0.0,0.0,0.941583514213562,4.15224933624268,-0.0470252819359303,0.5,5.0,,,0.0,654.369567871094,0.5,0.0,0.0,0.000549990742001683,0.563737988471985,0.0,0.0294627826660872,0.5,0.773159742355347,1.31037068367004,1.93749153614044,0.0,280.0,,0.0,771.837951660156,1.64011943340302,0.0,0.0,2.78495335578918,647.779174804688,0.0,,1.18986868858337,0.235702261328697,0.0,440.771453857422,1.0,,5.0,26.2999992370605,1.27373421192169,0.0,,0.429125070571899,,0.0,163.0,1.0,0.313521504402161,2.0,,,0.0 -InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,0.0,176.020004272461,0.0,0.0,2.0,0.0,0.0,3.27602076530457,0.0,5.71997594833374,0.0,2.38110160827637,1.81649661064148,4.33237028121948,0.0,0.0,0.930903673171997,3.32192802429199,0.0,0.0,3.33237051963806,2.0,0.0,0.40824830532074,4.12132024765015,0.0,0.0,2.33237051963806,0.117851130664349,2.41421365737915,0.0,0.0,14.0,1.35998809337616,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.061121940612793,0.0,0.0,0.353553384542465,-0.0200450010597706,5.0,0.0,0.0,0.00138093659188598,4.0,0.0,0.0,149.694702148438,0.25,0.0,0.0,4.0,-0.029267393052578,0.5,1.0,0.0,0.0,0.0,126.857109069824,0.0,0.0,0.0,0.0173704866319895,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,91.5453491210938,0.0,0.0,0.0,0.0,53.8754463195801,0.0,0.0,0.0,0.0,0.0,21.0899085998535,3.0,0.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,2.0 -InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.348336428403854,2.0,0.0277777779847383,217.009994506836,,0.0,10.0,0.0438152849674225,0.0,5.29499959945679,,9.77446937561035,0.0,5.08567523956299,2.85172772407532,9.33209228515625,1.0,5.67623996734619,1.97443914413452,4.16992521286011,0.0,2.0,11.3320922851562,1.0,0.0,1.31542837619781,6.69023466110229,1.0,0.0,10.6641836166382,0.719017624855042,4.3425350189209,,0.0833333358168602,40.0,5.99627590179443,0.372509866952896,3.43006896972656,0.0,,0.112065367400646,0.666666686534882,2.81349611282349,0.130894526839256,0.142258897423744,0.0291320774704218,1.99955224990845,-0.0453170649707317,7.11111116409302,1.20977282524109,,-0.0155455488711596,3.23966932296753,0.0,0.227670907974243,421.653839111328,0.0,0.0,0.469913214445114,1.70414197444916,-0.00417868467047811,0.400000005960464,4.0,,,0.0,454.935119628906,0.0,0.0,0.0,-0.000398202042561024,0.176776692271233,1.0,0.0481125228106976,0.0,0.402368932962418,1.0,1.70639371871948,0.0,86.0,,0.0,549.718139648438,1.06903564929962,0.0,0.0,1.41421353816986,432.431579589844,0.0,,1.40829122066498,0.117851130664349,0.0,161.649627685547,0.0,,4.0,17.0699996948242,1.30473780632019,0.0,,0.463579058647156,,0.0,67.0,0.0,0.431221038103104,0.0,,,0.0 -InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,5.61797761917114,2.0,0.0,639.02001953125,0.0,0.0,7.0,0.0,0.0,9.11999607086182,0.0,22.2555065155029,0.0,0.0,5.18359327316284,18.4673233032227,0.0,0.0,7.30358934402466,4.32192802429199,0.333333343267441,0.0,27.3582820892334,6.0,0.0,3.6516854763031,8.41421318054199,6.0,0.0,17.0187110900879,1.68539321422577,4.207106590271,0.0,0.0,46.0,6.0,2.52809000015259,5.62132024765015,0.0,0.0,0.0,0.666666686534882,1625.0,0.0196872893720865,0.0,0.0,0.75,0.00226076738908887,10.0,1125.0,0.0,-0.0132690677419305,2.93877553939819,0.0,4.17999362945557,909.141418457031,0.0,0.0,0.0,9.14285755157471,-0.00348744099028409,0.400000005960464,0.0,2.0,0.0,1.05999791622162,954.89501953125,4.32809972763062,0.0,0.0,0.00342542259022593,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,0.0,127.0,0.0,0.0,1181.5283203125,1.5,0.70710676908493,0.0,0.0,682.0400390625,2.0,0.0,1.25,0.0,6.0,544.869812011719,0.0,0.0,0.0,50.5999984741211,2.5,0.0,0.0,3.37078642845154,0.0,0.0,74.0,0.0,2.80898880958557,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.347976624965668,0.0,0.0215165745466948,88.0299987792969,0.0,0.0,8.0,0.0518802180886269,0.0,5.59043884277344,1.0,52.3925476074219,0.0,2.38110160827637,2.89273476600647,14.3171377182007,0.0,2.94168281555176,2.06447649002075,4.0,0.0,2.0,23.4074821472168,2.0,0.0,1.35039246082306,5.98312759399414,0.0,0.0,28.2190704345703,0.627931296825409,3.80453038215637,0.0,0.0833333358168602,36.0,7.9847674369812,0.344017654657364,3.23902487754822,0.0,0.0,0.103760436177254,0.333333343267441,2.54033637046814,0.182701244950294,0.16666667163372,0.0188982244580984,1.50166130065918,-0.073107123374939,6125.0,1.02437734603882,0.0,-0.0586676821112633,2.51999998092651,0.0,0.284127235412598,423.512176513672,0.0,0.0,0.333333343267441,1.48760330677032,0.0627846419811249,0.25,3.0,0.0,0.0,0.0,451.019592285156,0.0,0.0,0.0,-0.0223604589700699,0.0833333358168602,0.0,0.0566946715116501,0.0,0.471404522657394,1.0,0.0,0.0,60.0,0.0,0.0,534.815551757812,1.13807117938995,0.0,0.0,0.0,377.154235839844,0.0,0.0,1.04044008255005,0.16666667163372,0.0,81.7845764160156,0.0,0.0,3.0,33.1199989318848,1.13807117938995,0.0,1.0,0.544652760028839,0.0,0.0,54.0,0.0,0.404314607381821,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.394697576761246,0.0,0.0277777779847383,106.040000915527,,0.0,11.0,0.043919637799263,0.0,5.70700454711914,,19.6216793060303,0.0,3.53277564048767,2.97706913948059,13.2248544692993,0.0,5.11154460906982,2.17341661453247,4.32192802429199,0.0,2.0,18.6744976043701,0.0,0.0,1.25411629676819,7.56047773361206,0.0,0.0,16.5642127990723,0.774217426776886,4.69837713241577,,0.0833333358168602,46.0,12.8885631561279,0.444135636091232,4.27587413787842,0.0,,0.147373199462891,0.666666686534882,2.91976571083069,0.107667833566666,0.131445854902267,0.0402064956724644,2.08652830123901,0.00154757336713374,8.10000038146973,1.57210290431976,,-0.0129320975393057,3.40828394889832,0.0,0.300785630941391,441.793731689453,0.0,0.5,0.603098630905151,2.28571438789368,-0.0385814048349857,0.400000005960464,6.0,,0.0,0.0,482.695373535156,0.0,0.0,0.0,-0.0403765290975571,0.328532844781876,0.0,0.0124225998297334,0.0,0.788675129413605,0.5,0.0,0.0,117.0,,0.0,590.271484375,1.38960480690002,0.0,0.0,0.0,457.109893798828,0.0,,1.52280783653259,0.16666667163372,0.0,231.102996826172,0.0,,4.0,45.8199996948242,1.98179233074188,0.0,,0.387792229652405,0.0,0.0,80.0,0.0,0.413243144750595,0.0,0.0,,0.0 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,,0.0,0.0277777779847383,290.029998779297,,0.0,11.0,0.0248451996594667,0.0,6.15104198455811,,12.9089260101318,0.0,3.30192732810974,3.21579432487488,11.9965543746948,1.0,6.29469060897827,2.17541480064392,4.45943164825439,0.0,2.0,16.0482978820801,1.0,0.0,1.14061212539673,8.26758480072021,1.0,0.0,12.3286466598511,0.71400249004364,5.18154048919678,,0.0833333358168602,50.0,9.16246128082275,0.431203037500381,4.75544691085815,0.0,,0.141808107495308,0.75,2.94016623497009,0.223567694425583,0.142258897423744,0.0676819086074829,2.23148417472839,-0.105715855956078,9.09090900421143,1.74555850028992,,0.0160901062190533,4.13265323638916,0.0,0.249071195721626,492.451721191406,0.0,0.142857149243355,0.788991153240204,3.26530623435974,-0.0116178514435887,0.428571432828903,6.0,,,0.0,529.390014648438,0.0,,0.0,-0.0537859573960304,0.532657027244568,0.0,0.0,0.0,0.901047587394714,0.965489387512207,0.894427180290222,0.0,166.0,,0.0,645.596069335938,1.05047678947449,0.0,0.0,1.14471423625946,511.763366699219,,,1.38447082042694,0.0,0.0,331.091003417969,0.0,,4.0,52.8199996948242,,0.0,,,,0.0,115.0,0.0,,1.0,,, -InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.333333343267441,0.0,0.0,385.0,0.0,0.0,5.0,0.0,0.0,6.154700756073,0.0,8.0,0.0,1.0,2.91068363189697,7.0,0.0,2.82842707633972,2.48803377151489,4.0,0.0,0.0,8.0,4.0,0.0,0.75,6.56891393661499,4.0,0.0,5.0,0.333333343267441,3.62589764595032,0.0,0.0,30.0,4.0,0.333333343267441,3.3650438785553,0.0,0.0,0.0,0.666666686534882,1.32136726379395,0.00670999940484762,0.0,0.0,0.666666686534882,-0.00372301391325891,8.0,0.666666686534882,0.0,0.00121886190026999,3.9375,2.0,0.577350258827209,387.452789306641,0.0,0.0,0.0,7.19999980926514,0.000971426081378013,0.400000005960464,0.0,0.0,0.0,0.0,369.910003662109,1.62865054607391,0.0,0.0,-0.0045738616026938,0.0,2.0,0.0,0.0,0.816496610641479,0.333333343267441,3.26598644256592,0.0,74.0,0.0,0.0,381.741851806641,0.577350258827209,0.0,0.0,4.0,248.440658569336,0.0,0.0,0.333333343267441,0.0,0.0,185.932998657227,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,0.0,0.0,56.0,2.0,0.16666667163372,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,0.0,0.0,226.020004272461,0.0,0.0,3.0,0.0,0.0,4.0685338973999,0.0,7.13445711135864,0.0,1.65096366405487,2.2304413318634,5.66446256637573,0.0,0.0,1.07716023921967,3.58496260643005,0.0,0.0,4.66446256637573,4.0,0.0,0.538580119609833,4.8284273147583,1.0,0.0,3.55346608161926,0.255833625793457,2.91421365737915,0.0,0.0,18.0,2.33209204673767,0.079056940972805,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.158862069249153,0.0,0.0,0.5,-0.0632346495985985,6.0,0.25,0.0,-0.0640473663806915,5.0,0.0,0.0,178.663284301758,0.0,0.0,0.0,5.33333349227905,0.0677055940032005,0.400000005960464,0.0,0.0,0.0,0.0,157.189636230469,0.0,0.0,0.0,-0.0153458695858717,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,35.0,0.0,0.0,123.331535339355,0.0,0.0,0.0,0.0,85.7261734008789,0.0,0.0,0.0,0.0,0.0,49.2192535400391,3.0,0.0,0.0,32.2599983215332,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,,1.0,0.0277777779847383,200.009994506836,,0.0,8.0,0.0402003787457943,0.0,4.75661468505859,,8.77446937561035,0.0,3.96540641784668,2.5509569644928,8.33209228515625,0.0,4.29827976226807,1.78648662567139,4.0,0.0,2.0,10.6641836166382,1.0,0.0,1.11545419692993,5.98312759399414,1.0,0.0,8.99627590179443,0.563420534133911,3.80453038215637,,0.0833333358168602,36.0,2.33209204673767,0.316696524620056,3.23902487754822,0.0,,0.0804007574915886,0.333333343267441,2.54033637046814,0.0752639174461365,0.16666667163372,0.0124225998297334,1.50166130065918,-0.0240341164171696,6125.0,1.02437734603882,,-0.0120530817657709,2.51999998092651,0.0,0.208887293934822,353.765655517578,0.0,0.0,0.333333343267441,1.48760330677032,-0.00151115446351469,0.25,5.0,,,0.0,375.984771728516,0.0,0.0,0.0,-3.36064622388221e-05,0.0833333358168602,0.0,0.0372678004205227,0.0,0.471404522657394,1.0,1.3731781244278,0.0,60.0,,0.0,449.103363037109,1.13807117938995,0.0,0.0,1.41421353816986,320.611419677734,0.0,,1.04044008255005,0.16666667163372,0.0,70.842643737793,0.0,,4.0,20.2299995422363,1.13807117938995,0.0,,0.370301723480225,,0.0,54.0,0.0,,0.0,,, -InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.527648627758026,1.0,0.0240562614053488,135.029998779297,,0.0,12.0,0.0519244112074375,0.0,5.79875659942627,,19.2616920471191,0.0,2.62074136734009,3.05296468734741,12.6159210205078,1.0,7.48569059371948,2.2574245929718,4.32192802429199,0.0,3.0,17.8997497558594,0.0,0.0,1.35164141654968,7.56047773361206,0.0,0.0,17.5639343261719,0.800312936306,4.73638200759888,,0.0680413842201233,46.0,12.674220085144,0.487526714801788,4.06383609771729,0.0,,0.152287214994431,0.666666686534882,3.14904141426086,0.25451734662056,0.184195280075073,0.0286874156445265,2.21913194656372,-0.0616728328168392,8.10000038146973,1.67126762866974,,0.00167034287005663,3.40828394889832,0.0,0.336865305900574,493.759979248047,0.0,0.25,0.587806642055511,1.99111115932465,-0.0852982550859451,0.400000005960464,5.0,,,0.0,543.41748046875,0.0,0.0,0.0,-0.0575808621942997,0.212378948926926,1.0,0.0215165745466948,0.0,0.6910440325737,1.65096366405487,0.0,0.0,115.0,,0.0,679.777954101562,1.4182003736496,0.0,0.0,0.0,553.189270019531,0.0,,1.83720648288727,0.117851130664349,0.0,257.094512939453,0.0,,3.0,37.2999992370605,2.34755921363831,0.0,,0.476471155881882,0.0,0.0,80.0,0.0,0.50006091594696,0.0,0.0,,0.0 -InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,2.02230882644653,0.0,0.0180421955883503,46.0900001525879,4.0,0.0,25.0,0.0775112137198448,0.0,9.00645065307617,,41.956111907959,0.0,0.0,4.45570087432861,23.4014472961426,0.0,3.04182171821594,3.55799293518066,4.90689039230347,0.0,5.0,37.2524719238281,0.0,0.0,2.42109251022339,11.7485589981079,0.0,0.0,49.8009910583496,1.94392800331116,6.85794830322266,,0.0453609228134155,74.0,80.798454284668,0.683086752891541,6.69212102890015,0.0,0.0,0.476093947887421,1.0,4.81154680252075,0.309976428747177,0.188461050391197,0.0747336819767952,4.7221040725708,0.0712371617555618,13.0666666030884,2.00908374786377,0.0,-0.069266676902771,4.88842964172363,0.0,0.655402481555939,870.779846191406,0.0,1.44224953651428,1.81475341320038,2.57142853736877,-0.244723379611969,0.5,6.0,,0.0,0.0,1020.03991699219,0.0,0.25,0.0,0.0400769934058189,0.419026225805283,0.0,0.155212968587875,0.0,1.5527435541153,6.08364343643188,0.0,0.0,332.0,0.0,0.0,1428.94458007812,3.20506525039673,0.0,0.0,0.0,1462.1005859375,0.0,2.0,6.35879898071289,0.507657110691071,0.0,1044.51696777344,0.0,0.0,1.0,91.6399993896484,6.92584466934204,0.0,0.0,1.28204202651978,0.0,0.0,141.0,0.0,2.11044883728027,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,0.0,0.0,169.020004272461,0.0,0.0,5.0,0.0,0.0,4.72285413742065,0.0,8.7199764251709,0.0,7.47342491149902,2.65432047843933,7.33237028121948,0.0,0.0,1.52333450317383,4.0,0.0,0.0,6.33237028121948,0.0,0.0,0.827160179615021,6.24264049530029,0.0,0.0,5.33237028121948,0.408113896846771,3.91421365737915,0.0,0.0,26.0,4.33237028121948,0.174303397536278,2.41421365737915,0.0,0.0,0.0559016987681389,0.75,1.45710682868958,0.197031334042549,0.0,0.0125000001862645,0.853553414344788,-0.0318293534219265,8.0,0.478553384542465,0.0,-0.0521659031510353,7.0,0.0,0.0,244.528839111328,0.142857149243355,0.0,0.25,7.19999980926514,0.00860859267413616,0.428571432828903,4.0,0.0,2.0,0.0,227.976898193359,0.0,0.0,0.0,0.0197225213050842,125.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0,0.0,196.422775268555,0.0,0.0,0.0,0.0,154.321517944336,0.0,0.0,0.0,0.0,0.0,110.238548278809,4.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.249767690896988,1.0,0.0,604.010009765625,0.0,0.0,8.0,0.0,0.0,6.56009769439697,0.0,9.77446937561035,0.0,4.61053943634033,3.95518612861633,8.33209228515625,0.0,3.49413561820984,2.59907650947571,4.16992521286011,0.0,0.0,8.33209228515625,3.0,0.0,1.8014749288559,7.11288404464722,2.0,0.0,8.66418361663818,0.917309939861298,4.34606504440308,0.0,0.0,32.0,6.66418409347534,0.497562438249588,2.8247504234314,1.0,0.0,0.208887293934822,1.0,2.12062644958496,0.0831926763057709,0.0,0.0,1.18972265720367,-0.0340108722448349,9.0,0.577350258827209,0.0,-0.00637883879244328,6125.0,0.0,0.20412415266037,391.716217041016,0.0,0.0,0.288675129413605,4.5,-0.00116552773397416,0.5,4.0,0.0,0.0,0.0,381.131378173828,0.16666667163372,0.0,0.0,-4.08006890211254e-05,0.0,0.0,0.0,0.0,0.20412415266037,0.0,3.60465431213379,0.0,104.0,0.0,0.0,380.83154296875,0.55258584022522,0.0,0.0,0.70710676908493,334.722686767578,0.0,0.0,0.594861328601837,0.0,0.0,226.124649047852,5.0,0.0,0.0,20.2299995422363,0.306186228990555,0.0,0.0,0.439748793840408,0.0,0.0,74.0,0.0,0.402236461639404,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.997958481311798,1.0,0.0277777779847383,515.010009765625,,0.0,13.0,0.0263114888221025,0.0,7.25661468505859,,11.7744693756104,0.0,3.30192732810974,3.79497408866882,11.3320922851562,0.0,5.65685415267944,3.79687404632568,4.45943164825439,0.0,2.0,16.6641845703125,3.0,1.63299322128296,1.73333013057709,8.48312759399414,3.0,0.0,13.6641836166382,0.961430132389069,4.99901866912842,,0.0833333358168602,54.0,8.33209228515625,0.545080125331879,5.32282114028931,0.0,,0.308763951063156,1.0,3.24060010910034,0.0754449218511581,125.0,0.0833333358168602,2.12610507011414,-0.0237379856407642,9.09090900421143,1.52022004127502,0.0,-0.0129380654543638,3.1640625,0.0,1.40786898136139,621.145935058594,0.0,0.0,1.10355341434479,2.5,-0.00100556970573962,0.5,5.0,,0.0,0.25,685.753173828125,1.5,0.0,0.0,-4.02414443669841e-05,0.25,0.0,0.25,0.0,1.7990380525589,0.333333343267441,3.46410155296326,0.0,152.0,,0.0833333358168602,913.033325195312,2.27012991905212,0.288675129413605,1.0,1.89736664295197,717.285095214844,1.0,,2.45670580863953,0.433012694120407,3.0,406.163848876953,0.0,,4.0,20.2299995422363,2.49030327796936,0.144337564706802,,1.29831671714783,0.0,0.0,99.0,0.0,1.22111892700195,0.0,0.0,,0.0 -InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,3.83268976211548,4.0,0.232307806611061,619.010009765625,1.0,0.0,16.0,0.503899335861206,0.0,6.75318336486816,0.0,11.7744693756104,0.0,4.35275268554688,4.86395740509033,13.3320922851562,0.0,13.6409406661987,4.70677804946899,4.45943164825439,0.0,0.0,20.6641845703125,0.0,0.0,3.94280910491943,7.42228507995605,0.0,0.0,17.3283672332764,3.64862942695618,5.32649993896484,0.0,0.247193872928619,66.0,5.66418409347534,3.05985927581787,5.2898383140564,4.0,0.0,1.95335066318512,0.666666686534882,4.69813776016235,0.117957569658756,0.617830872535706,1.23965048789978,4.19731521606445,-0.025341572239995,6.50887584686279,3.73612689971924,0.0,-0.0262378212064505,2.02500009536743,1.0,0.764964818954468,735.814514160156,0.0,0.0,2.39275622367859,0.816326558589935,-0.00696497270837426,0.400000005960464,5.0,0.0,0.0,0.0,905.466735839844,0.0,0.0,0.0,-0.000417841045418754,1.64162373542786,0.0,0.0680413842201233,0.0,0.93403172492981,5.29611921310425,0.0,0.0,126.0,0.0,0.0,1353.38110351562,2.16212153434753,0.0,0.0,0.0,1026.94812011719,0.0,0.0,3.5809805393219,0.19245009124279,0.0,285.347045898438,5.0,0.0,0.0,17.0699996948242,5.53957986831665,0.0,0.0,1.51740801334381,0.0,0.0,101.0,0.0,2.68967580795288,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,604.010009765625,0.0,0.0,6.0,0.0,0.0,6.65088891983032,0.0,9.77446937561035,0.0,6.12046384811401,3.99156379699707,8.66418361663818,0.0,0.0,2.31947922706604,4.16992521286011,0.0,0.0,7.66418409347534,4.0,0.0,1.28445708751678,6.94974756240845,2.0,0.0,6.66418409347534,0.594861328601837,4.41421365737915,0.0,0.0,30.0,5.66418409347534,0.348461717367172,2.76776695251465,0.0,1.0,0.195368602871895,1.0,1.70710682868958,0.167645782232285,0.0,0.102062076330185,1.03033006191254,-0.0912995636463165,9.0,0.603553414344788,0.0,-0.00174596952274442,8.0,0.0,0.0,334.455200195312,0.0,0.0,0.338388353586197,8.0,0.00731924269348383,0.5,4.0,0.0,0.0,0.0,307.666778564453,125.0,0.0,0.0,0.00170192983932793,0.176776692271233,0.0,0.0,0.0,0.0,0.0,3.65134453773499,0.0,120.0,0.0,0.0,268.514038085938,0.0,0.0,0.0,0.0,225.821853637695,0.0,0.0,0.0,0.0,0.0,184.786926269531,6.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,7.3593692779541,2.0,0.0277777779847383,192.039993286133,,0.0,16.0,0.0320750139653683,0.0,12.3199453353882,,185.032363891602,0.0,3.96540641784668,6.94027423858643,34.6107025146484,0.0,6.87156677246094,8.35054874420166,4.58496236801147,0.0,2.0,125.126884460449,2.0,0.0,3.43921208381653,9.13782787322998,0.0,0.0,61.2214050292969,2.57613372802734,5.6258978843689,,0.0833333358168602,56.0,81.8321075439453,2.38648676872253,5.10020017623901,2.0,,0.534344255924225,0.666666686534882,3.58746767044067,0.118335634469986,0.0962250456213951,0.261235564947128,2.84367418289185,-0.0654089227318764,10.0833330154419,2.1034984588623,,0.0229575634002686,4.296875,0.0,2.39358901977539,1287.28576660156,0.0,0.0,0.797948956489563,2.49307489395142,0.0159539636224508,0.400000005960464,4.0,,,0.0,1416.76000976562,0.0,0.0,0.0,-0.0821253806352615,0.412677943706512,0.0,0.670634925365448,0.0,0.938832223415375,3.96540641784668,0.0,0.0,188.0,,0.0,1787.41027832031,1.94267082214355,0.0,0.0,0.0,1707.15209960938,0.0,,2.74542021751404,0.32772108912468,0.0,1282.66845703125,0.0,,4.0,0.0,3.73111653327942,0.0,,3.34250426292419,,0.0,98.0,0.0,3.76210188865662,0.0,,,0.0 -InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.55139684677124,1.0,0.0598527938127518,544.030029296875,,0.0,21.0,0.0406558699905872,0.0,8.53779315948486,,17.9089260101318,0.0,10.1548261642456,4.8824610710144,17.9965553283691,1.0,11.4499855041504,3.28810834884644,5.0,0.0,3.0,24.0482978820801,0.0,0.0,2.13614797592163,11.3804693222046,0.0,0.0,23.6572933197021,1.3477668762207,7.7708568572998,,0.185395404696465,78.0,20.4869499206543,0.817752182483673,6.64261770248413,0.0,,0.30809023976326,0.800000011920929,5.33859014511108,0.227246761322021,0.203614637255669,0.158401027321815,4.31372308731079,-0.096268817782402,12.4567470550537,3.08332085609436,,0.0189494118094444,6.07438039779663,0.0,0.261254101991653,886.784606933594,0.0,0.25,1.59447717666626,3.49519896507263,-0.110300146043301,0.444444447755814,11.0,,,0.0,994.983459472656,0.0,0.0,0.0,0.0958635434508324,0.992761492729187,0.0,0.0330676548182964,0.0,0.811611413955688,3.14734530448914,0.0,0.0,459.0,,0.0,1272.59228515625,1.87561523914337,0.0,0.0,0.0,1175.03601074219,0.0,,2.97497844696045,0.19245009124279,0.0,901.506713867188,0.0,,9.0,52.8199996948242,3.57279539108276,0.0,,0.489169985055923,0.0,0.0,238.0,0.0,0.573345720767975,1.0,0.0,,0.0 -InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.257659107446671,0.0,0.0523782782256603,251.039993286133,1.0,0.0,9.0,0.0370370373129845,0.0,6.54334783554077,0.0,20.6216793060303,0.0,7.73231601715088,3.41117024421692,11.1627397537231,1.0,2.00414514541626,2.49352622032166,4.45943164825439,0.0,0.0,13.9372091293335,3.0,0.0,1.6868462562561,7.39734125137329,0.0,0.0,10.2731170654297,1.06851434707642,4.7876935005188,0.0,0.102062076330185,44.0,8.32836818695068,0.632248282432556,4.13358497619629,0.0,0.0,0.18358501791954,999.0009765625,2.5294828414917,0.380399882793427,0.0721687823534012,0.0632261782884598,2.08950853347778,-0.199464559555054,11.0,1.45456779003143,0.0,-0.108492955565453,5625.0,0.0,0.19245009124279,384.123138427734,0.0,0.5,0.595522046089172,4.44444465637207,0.192170277237892,0.999000012874603,3.0,0.0,0.0,0.0,403.256988525391,0.0,0.0,0.0,-0.0569314360618591,0.319035589694977,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,10000000000.0,0.0,0.0,471.110229492188,0.642228543758392,0.0,0.0,0.0,354.544067382812,0.0,0.0,1.04188847541809,0.0,0.0,213.443450927734,1.0,0.0,5.0,40.1300010681152,1.09341299533844,0.0,1.0,0.318447262048721,0.0,0.0,-1474836480.0,0.0,0.342844903469086,1.0,1.0,0.0,0.0 -InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,2.01121258735657,1.0,0.020833333954215,157.039993286133,1.0,0.0,18.0,0.0812850072979927,0.0,8.46462917327881,,35.9127311706543,0.0,1.0,4.31564807891846,18.1873035430908,0.0,5.08567523956299,3.44222593307495,4.58496236801147,0.0,4.0,29.3746089935303,1.0,0.0,2.70807790756226,9.30096530914307,1.0,0.0,47.7518539428711,1.4663097858429,5.53658103942871,,0.0555555559694767,58.0,33.0676116943359,0.726183891296387,5.180739402771,0.0,,0.410944193601608,1.0,4.21390581130981,0.263634711503983,0.198741674423218,0.127988070249557,2.82970356941223,-0.0313687138259411,10.0833330154419,1.69728994369507,0.0,-0.0865208059549332,3.80622839927673,1.0,0.621367633342743,839.675109863281,0.0,0.0,1.07184708118439,2.04081630706787,-0.0290437769144773,0.5,5.0,,0.0,0.0,951.560607910156,0.0,0.0,0.0,-0.00178506725933403,0.382597297430038,0.0,0.243524208664894,0.0,1.09001851081848,5.67623996734619,0.577350258827209,0.0,185.0,,0.0,1275.64880371094,2.73249387741089,0.0,0.0,1.91925978660583,1187.52648925781,0.0,0.0,3.65220069885254,0.461844056844711,0.0,657.121887207031,0.0,0.0,2.0,17.0699996948242,4.5040488243103,0.0,0.0,1.59148192405701,0.0,0.0,106.0,0.0,1.86304497718811,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.735280394554138,0.0,0.0555555559694767,404.049987792969,,0.0,23.0,0.0666000992059708,0.0,9.42465400695801,,27.3961486816406,0.0,8.5731258392334,5.21266746520996,21.8890380859375,0.0,11.7915306091309,3.71725249290466,5.08746290206909,0.0,4.0,31.0028667449951,0.0,0.0,2.35537528991699,12.2507123947144,0.0,0.0,30.4460468292236,1.44989538192749,8.16470336914062,,0.16666667163372,84.0,24.8255977630615,0.975395083427429,7.3140082359314,0.0,,0.408461213111877,0.800000011920929,5.59568738937378,0.278544008731842,0.249296993017197,0.200819447636604,4.39962244033813,-0.0590477026998997,13.4320983886719,3.56419587135315,0.0,-0.0962091162800789,6.25,0.0,0.417766720056534,911.908203125,0.0,0.5,2.04442381858826,3.72889423370361,-0.0473708882927895,0.444444447755814,12.0,,0.0,0.0,1031.66455078125,0.0,0.0,0.0,0.0553323477506638,1.28978502750397,0.0,0.0259728021919727,0.5,1.12888205051422,2.10257887840271,0.0,0.0,538.0,,0.0,1341.6640625,2.23192000389099,0.0,0.0,0.0,1241.10119628906,0.0,,3.14892601966858,0.20412415266037,0.0,951.216979980469,0.0,,8.0,55.0499992370605,4.09240627288818,0.0,0.0,0.648405492305756,0.0,0.0,255.0,0.0,0.692980468273163,0.0,0.0,,0.0 -InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.257157266139984,1.0,0.0277777779847383,289.010009765625,,0.0,9.0,0.0320644564926624,0.0,5.46372127532959,,9.77446937561035,0.0,4.88359355926514,3.1056342124939,9.33209228515625,0.0,6.59753942489624,2.02000045776367,4.16992521286011,0.0,2.0,11.6641836166382,1.0,0.0,1.34458863735199,6.69023466110229,1.0,0.0,9.66418361663818,0.731650173664093,4.3256983757019,,0.0833333358168602,40.0,4.33209180831909,0.448296964168549,3.53414583206177,0.0,,0.184874922037125,1.0,2.7127788066864,0.0754449218511581,0.142258897423744,0.039283711463213,1.73736357688904,-0.0237379856407642,7.11111116409302,1.37377345561981,,-0.0129380654543638,3.23966932296753,0.0,0.192386731505394,420.4736328125,0.0,0.0,0.686886727809906,2.0,-0.00100556772667915,0.5,6.0,,,0.0,446.806182861328,0.0,0.0,0.0,-4.02387158828788e-05,0.117851130664349,0.0,0.0,0.0,0.492799282073975,0.333333343267441,1.85053586959839,0.0,90.0,,0.0,530.289916992188,0.901047587394714,0.0,0.0,0.63245552778244,405.135162353516,0.0,,0.937443673610687,0.0,0.0,163.543014526367,1.0,,4.0,20.2299995422363,1.06903564929962,0.0,,0.340000182390213,,0.0,77.0,0.0,0.311286211013794,0.0,,,0.0 -InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,1.37719345092773,2.0,0.0555555559694767,1102.02001953125,1.0,0.0,26.0,0.0526068583130836,0.0,11.5126485824585,,20.5489387512207,0.0,10.4966163635254,6.32536029815674,20.9962768554688,1.0,13.3479442596436,5.56678056716919,5.24792766571045,0.0,4.0,29.6604595184326,3.0,1.91039526462555,2.95021891593933,13.8804693222046,3.0,0.0,27.9925518035889,1.81040227413177,8.98651313781738,,0.16666667163372,96.0,22.6604595184326,1.09535574913025,8.62628173828125,0.0,1.0,0.592442750930786,0.833333313465118,6.20692682266235,0.290812760591507,0.218443363904953,0.3103968501091,4.72275590896606,-0.110439784824848,15.3900003433228,3.60732364654541,0.0,-0.0310250259935856,6.63520431518555,0.0,1.56564116477966,1156.4736328125,0.0,0.0,2.41494607925415,4.5,0.0017357433680445,0.454545468091965,10.0,,0.0,0.25,1308.97241210938,1.5,0.0,0.0,-0.0926549136638641,1.60863292217255,1.0,0.25,0.200000002980232,2.12273550033569,1.74020218849182,4.59843301773071,0.0,784.0,0.0,0.0833333358168602,1755.94458007812,3.11476063728333,0.288675129413605,1.07456994056702,2.39522385597229,1590.72741699219,1.0,0.0,3.9630823135376,0.433012694120407,3.0,1239.00732421875,0.0,0.0,8.0,26.2999992370605,4.35696125030518,0.144337564706802,0.0,1.575115442276,0.0,0.0,339.0,0.0,1.60090887546539,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.411610573530197,0.0,0.0,352.049987792969,2.0,0.25,14.0,0.0,0.0,7.75845050811768,0.0,22.8106288909912,0.0,0.16666667163372,4.04006433486938,14.9442892074585,2.0,2.0800838470459,2.30308771133423,4.58496236801147,0.0,0.0,20.4449653625488,4.0,0.0,1.34341764450073,9.56047821044922,2.0,0.0,27.720495223999,0.653058409690857,5.62942743301392,1.0,0.0,48.0,19.6655349731445,0.340356945991516,4.3910346031189,1.0,2.0,0.08006951212883,1.0,3.28317070007324,0.64945262670517,0.0,0.0240562614053488,1.9973076581955,-0.289221823215485,12.0,0.854316294193268,0.0,-0.0827962681651115,6.50887584686279,0.0,0.259888470172882,462.749389648438,0.0,0.25,0.376645386219025,4.59183692932129,-0.155701458454132,0.5,1.0,0.0,0.0,0.0,476.337036132812,125.0,0.0,0.0,0.366990983486176,0.0962250456213951,0.0,0.0545544736087322,1.41421353816986,0.663854598999023,2.38110160827637,1.51185786724091,0.0,219.0,0.0,0.0,543.85498046875,1.73396909236908,0.0,0.0,1.53261888027191,523.922790527344,0.0,0.0,2.07702302932739,0.272165536880493,0.0,408.977111816406,2.0,0.0,0.0,52.5999984741211,2.26467275619507,0.0,0.0,0.492524087429047,0.0,0.0,127.0,0.0,0.422097533941269,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,0.0,109.019996643066,0.0,0.0,1.0,0.0,0.0,2.56891417503357,0.0,4.71997594833374,0.0,1.0,1.31649661064148,3.33237051963806,0.0,0.0,0.577350258827209,3.0,0.0,0.0,2.33237051963806,2.0,0.0,0.16666667163372,3.41421365737915,0.0,0.0,1.35998809337616,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0673389583826065,0.0,0.0,0.0,-0.0168347395956516,4.0,0.0,0.0,-0.0336694791913033,3.0,0.0,0.0,99.7112579345703,0.333333343267441,0.0,0.0,4.0,0.0168347395956516,0.333333343267441,0.0,0.0,0.0,0.0,79.0205688476562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,48.6549606323242,0.0,0.0,0.0,0.0,19.4900169372559,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,2.0 -InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.03374695777893,2.0,0.0555555559694767,489.029998779297,,0.0,23.0,0.0753123238682747,0.0,9.23829460144043,,24.8472099304199,0.0,8.5731258392334,5.20846366882324,19.4500141143799,0.0,14.7861557006836,3.85970330238342,5.0,0.0,4.0,27.9000301361084,0.0,0.0,2.56380248069763,11.5436058044434,0.0,0.0,28.7303981781006,1.58654379844666,7.68154048919678,,0.16666667163372,80.0,22.1659412384033,1.07518696784973,6.80466413497925,0.0,,0.499836266040802,0.800000011920929,5.65725517272949,0.188762947916985,0.262891709804535,0.233091965317726,4.28728103637695,-0.0388695523142815,12.4567470550537,3.27055549621582,0.0,-0.0287047419697046,5.55765581130981,1.0,0.478848725557327,1021.55822753906,0.0,0.0,1.88617920875549,3.02972650527954,-0.0370303988456726,0.444444447755814,10.0,,0.0,0.0,1163.11999511719,0.0,0.0,0.0,0.0259053688496351,1.00756800174713,0.0,0.0557979978621006,0.0,1.0195769071579,4.32963848114014,0.0,0.0,441.0,,0.0,1537.06799316406,2.43880081176758,0.0,0.0,0.0,1458.01171875,0.0,0.0,3.51687669754028,0.271017521619797,0.0,1092.20971679688,0.0,0.0,8.0,43.0900001525879,4.66897916793823,0.0,0.0,0.832473039627075,0.0,0.0,232.0,0.0,0.920912444591522,1.0,0.0,0.0,1.0 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.786946952342987,0.0,0.0,494.070007324219,1.0,0.0,17.0,0.0,0.333333343267441,9.33009624481201,0.0,23.5311241149902,0.471404522657394,0.0,4.91400766372681,18.8864231109619,2.0,0.0,3.19255828857422,4.80735492706299,0.0,0.0,23.3808555603027,0.0,0.0,1.8198299407959,11.13782787323,4.0,0.0,27.8798160552979,0.94701474905014,6.52327442169189,0.0,0.0,58.0,22.164493560791,0.480935782194138,5.36223173141479,0.0,1.0,0.123080663383007,1.0,4.04669427871704,0.500825941562653,0.0,0.0519884414970875,2.08585000038147,-0.35731640458107,14.0,1.21754932403564,2.0,0.0755857601761818,7.3125,0.0,0.447005808353424,718.696838378906,0.0,0.16666667163372,0.722775995731354,5.48096895217896,0.117517948150635,0.5,0.0,1.0,0.0,0.0,746.991577148438,1.13008189201355,0.0,0.0,-0.0335905402898788,0.380336970090866,0.0,0.0706435441970825,0.70710676908493,0.981125235557556,1.31037068367004,0.0,0.0,337.0,0.0,0.0,879.05810546875,2.22305798530579,0.0,0.0,3.5361020565033,869.51220703125,0.0,0.0,2.19790649414062,0.288675129413605,0.0,706.517272949219,0.0,1.0,0.0,99.7900009155273,2.36686515808105,0.0,0.0,0.739745199680328,0.0,0.0,161.0,0.0,0.80246776342392,3.0,0.0,1.0,0.0 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.0,0.0,37.0099983215332,1.0,0.0,1.0,0.0,0.0,2.27005553245544,0.0,4.77446889877319,0.0,1.0,0.977283895015717,3.33209204673767,2.0,0.0,0.371785014867783,3.0,0.0,0.0,2.33209204673767,0.0,0.0,0.0962250456213951,3.41421365737915,0.0,0.0,1.33209192752838,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.137713983654976,0.0,0.0,0.0,-0.0556201115250587,4.0,0.0,0.0,-0.0122001171112061,3.0,1.0,0.0,81.6017379760742,0.0,0.0,0.0,4.0,-0.00103676482103765,0.333333343267441,0.0,0.0,0.0,0.0,64.2808227539062,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0,0.0,0.0,38.6713829040527,0.0,0.0,0.0,0.0,14.9384889602661,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,0.0,0.0,91.0299987792969,0.0,0.0,4.0,0.0,0.0,6.36669921875,2.0,93.2906494140625,0.0,0.5,3.65534782409668,16.6374435424805,0.0,2.0,2.87660050392151,3.58496260643005,0.0,0.0,22.2901191711426,2.0,0.0,2.62928676605225,4.99156379699707,0.0,0.0,61.1048355102539,0.253546267747879,2.80806040763855,0.0,0.0,20.0,8.86197566986084,0.0,1.92166829109192,1.0,0.0,0.0,1.0,1.39384686946869,0.159825444221497,0.0,0.0,0.288675129413605,-0.0318429954349995,6.0,0.0,0.0,-0.0662257596850395,3.20000004768372,0.0,0.566946685314178,364.503234863281,0.0,0.0,0.0,3.0,-0.0101871890947223,0.5,1.0,0.0,0.0,0.0,339.024841308594,0.0,0.0,0.0,0.0283432155847549,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,31.0,0.0,0.0,306.55859375,0.577350258827209,0.0,0.0,0.0,180.809051513672,0.0,0.0,0.288675129413605,0.0,0.0,33.2800483703613,2.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,1.36700749397278,0.0,0.0,29.0,0.0,0.497954994440079,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,52.0200004577637,0.0,0.0,1.0,0.0,0.0,2.99532055854797,0.0,12.4872226715088,0.0,1.0,1.61801147460938,5.28382921218872,0.0,0.0,0.790553510189056,3.0,0.0,0.0,4.28382921218872,2.0,0.0,0.253546267747879,3.41421365737915,0.0,0.0,3.93198561668396,0.0,1.91421353816986,1.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.144259199500084,0.0,0.0,0.0,-0.0369667001068592,4.0,0.0,0.0,-0.0696160346269608,3.0,0.0,0.0,101.964263916016,0.0,0.0,0.0,4.0,0.034453134983778,0.333333343267441,0.0,0.0,0.0,0.0,81.2007675170898,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,48.2859039306641,0.0,0.0,0.0,0.0,18.0514488220215,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,,0.0,0.0320750139653683,124.029998779297,,0.0,9.0,0.0143443830311298,0.0,4.65046167373657,,10.9089260101318,0.0,6.08364343643188,2.49943876266479,10.2731170654297,0.0,3.04182171821594,1.59265899658203,4.16992521286011,0.0,1.0,12.7710237503052,0.0,0.0,0.967012107372284,6.69023466110229,0.0,0.0,10.660737991333,0.549710214138031,4.30453062057495,,0.102062076330185,40.0,6.49455308914185,0.312413334846497,3.6421070098877,0.0,,0.0692608058452606,0.666666686534882,2.59263896942139,0.065277062356472,0.0589255653321743,0.0234242789447308,1.80083346366882,0.00701689021661878,7.11111116409302,1.25044357776642,,-0.0229502823203802,3.23966932296753,0.0,0.111803397536278,326.585784912109,0.0,0.5,0.451184451580048,2.0,-0.0154836475849152,0.400000005960464,6.0,,,0.0,350.343994140625,0.0,0.0,0.0,-0.00118250551167876,0.235702261328697,0.0,0.0124225998297334,0.0,0.5,0.0,0.0,0.0,88.0,,0.0,409.316162109375,1.04044008255005,0.0,0.0,0.0,301.99365234375,0.0,,1.05473780632019,0.16666667163372,0.0,126.101943969727,0.0,,5.0,45.8199996948242,1.04044008255005,0.0,,0.189957499504089,,0.0,69.0,0.0,,0.0,,, -InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.099380798637867,1.0,0.0248451996594667,154.009994506836,0.0,0.0,5.0,0.0248451996594667,0.0,4.25661468505859,0.0,7.35998821258545,0.0,3.53277564048767,2.26041460037231,7.33237028121948,0.0,2.55577230453491,1.53037548065186,3.80735492706299,0.0,1.0,8.33237075805664,3.0,0.0,0.809419989585876,5.11288404464722,1.0,0.0,5.33237028121948,0.448139190673828,3.3938467502594,0.0,0.102062076330185,30.0,1.0,0.235137492418289,2.74318218231201,0.0,0.0,0.0496903993189335,0.333333343267441,1.89384686946869,0.063943512737751,0.102062076330185,0.0,1.30671286582947,-0.0353187918663025,5.14285707473755,0.901047587394714,0.0,0.000924002146348357,2.34375,0.0,0.16666667163372,289.200286865234,0.0,0.0,0.20412415266037,1.5,0.00229194154962897,0.25,2.0,0.0,0.0,0.0,297.859436035156,0.0,0.0,0.0,0.000131089851493016,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.51967132091522,0.0,42.0,0.0,0.0,330.921539306641,0.40824830532074,0.0,0.0,1.0,198.001373291016,0.0,0.0,0.433012694120407,0.0,0.0,34.5189247131348,0.0,0.0,4.0,12.8900003433228,0.40824830532074,0.0,1.0,0.17076064646244,0.0,0.0,45.0,0.0,0.141621857881546,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,1.60666680335999,0.0,0.0176776703447104,469.049987792969,2.0,0.0,21.0,0.0610843934118748,0.0,8.55698871612549,0.0,21.3966674804688,0.0,0.908560276031494,4.66882371902466,16.3310813903809,2.0,4.30176639556885,3.10049414634705,4.70043992996216,0.0,0.0,25.0227737426758,4.0,0.0,2.43959522247314,10.0080718994141,2.0,0.0,30.3364334106445,1.7643529176712,6.11259078979492,0.0,0.0453609228134155,62.0,30.0001106262207,0.712603032588959,5.19359254837036,0.0,0.0,0.408052653074265,1.0,4.4988751411438,0.38701993227005,0.200232788920403,0.126180171966553,3.83826065063477,-0.213902652263641,11.0769233703613,1.82857739925385,0.0,0.154560446739197,4.48148155212402,0.0,0.40968781709671,871.670166015625,0.0,0.25,1.32906639575958,2.08333325386047,-0.3128522336483,0.5,1.0,0.0,0.0,0.0,989.142395019531,0.16666667163372,0.5,0.0,0.224781602621078,0.335167527198792,0.0,0.132246091961861,0.0,0.936020135879517,1.5,2.21041893959045,0.0,228.0,0.0,0.0,1338.80822753906,2.53813362121582,0.0,0.0,1.68686532974243,1355.60241699219,0.0,0.0,4.45027303695679,0.349584937095642,0.0,862.436950683594,3.0,2.0,0.0,72.7099990844727,5.09907817840576,0.0,0.0,1.11489295959473,0.0,0.0,119.0,0.0,1.69744086265564,3.0,0.0,0.0,0.0 -InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.273091167211533,0.0,0.0,731.02001953125,1.0,0.0,10.0,0.0,0.0,7.675452709198,0.0,12.1344566345215,0.0,8.17888736724854,4.54057025909424,10.8306474685669,0.0,0.0,2.84848475456238,4.45943164825439,0.0,0.0,10.8858366012573,4.0,0.0,1.74683237075806,8.52709770202637,2.0,0.0,10.9965543746948,0.939621388912201,5.34606504440308,0.0,0.0,40.0,9.99655437469482,0.638830482959747,3.55873084068298,0.0,0.0,0.288551181554794,1.0,2.509202003479,0.214923158288002,0.0,0.111803397536278,1.53818440437317,-0.170691668987274,11.0,1.07014954090118,0.0,0.102688163518906,8.10000038146973,0.0,0.129099443554878,486.927520751953,0.0,0.0,0.564968049526215,6.40000009536743,-0.0304331202059984,0.5,4.0,0.0,0.0,0.0,479.509063720703,125.0,0.0,0.0,-0.00828574597835541,0.144337564706802,1.0,0.0,0.0,0.20412415266037,0.0,4.01203870773315,0.0,188.0,0.0,0.0,485.759246826172,0.492799282073975,0.0,0.0,0.0,451.659790039062,0.0,0.0,0.594861328601837,0.0,0.0,376.435211181641,6.0,1.0,0.0,20.3099994659424,0.55258584022522,0.0,0.0,0.235278815031052,0.0,0.0,116.0,0.0,0.268184781074524,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.889094352722168,0.0,0.020833333954215,106.040000915527,,0.0,13.0,0.0658794566988945,0.0,6.31691455841064,,26.9744453430176,0.0,0.333333343267441,3.23580765724182,14.5676584243774,0.0,5.65685415267944,2.56943154335022,4.32192802429199,0.0,4.0,23.1353168487549,0.0,0.0,1.73962295055389,7.72361469268799,0.0,0.0,30.6225395202637,0.841646730899811,4.60906076431274,,0.0555555559694767,48.0,16.4316291809082,0.51725047826767,4.380539894104,0.0,,0.168355166912079,0.666666686534882,3.42994904518127,0.261346518993378,0.222222223877907,0.0309523809701204,2.10210156440735,-0.0333403162658215,8.10000038146973,1.57683420181274,0.0,-0.0824528485536575,2.93877553939819,0.0,0.456426292657852,558.199890136719,0.0,0.333333343267441,0.601579308509827,1.75,-0.0375123396515846,0.400000005960464,6.0,,0.0,0.0,620.203002929688,0.0,0.0,0.0,-0.0482204109430313,0.111111111938953,0.0,0.123809523880482,0.0,0.942809045314789,3.30192732810974,0.0,0.0,111.0,,0.0,803.541687011719,2.15380668640137,0.0,0.0,0.0,656.758361816406,0.0,0.0,2.17273211479187,0.333333343267441,0.0,259.969329833984,0.0,0.0,2.0,40.4599990844727,3.37359476089478,0.0,0.0,0.92061972618103,0.0,0.0,80.0,0.0,0.738453805446625,0.0,0.0,,0.0 -InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.29719686508179,0.0,0.020833333954215,79.0400009155273,,0.0,13.0,0.167783379554749,0.0,11.2083024978638,,342.690460205078,0.0,0.5,5.6815013885498,39.0298500061035,0.0,5.11154460906982,5.28805541992188,4.32192802429199,0.0,4.0,72.059700012207,0.0,0.0,3.24910378456116,7.72361469268799,0.0,0.0,97.2092590332031,4.11722755432129,4.60906076431274,,0.0555555559694767,48.0,367.945831298828,0.903182327747345,4.39026069641113,0.0,,1.06736612319946,0.666666686534882,3.34344482421875,0.112901046872139,0.222222223877907,0.0472455583512783,2.35571956634521,-0.0187863036990166,8.10000038146973,1.30466866493225,,-0.0442153625190258,2.93877553939819,0.0,1.21040391921997,1512.39709472656,0.0,0.0,0.69780433177948,1.75,0.00215482874773443,0.400000005960464,6.0,,,0.0,1661.36511230469,0.0,0.0,0.0,-0.0122345164418221,0.111111111938953,0.0,0.163663417100906,0.0,0.952529728412628,3.53277564048767,0.0,0.0,110.0,,0.0,2140.10327148438,2.00613451004028,0.0,0.0,0.0,1840.65600585938,0.0,,2.69851565361023,0.272165536880493,0.0,863.8642578125,0.0,,2.0,20.2299995422363,3.27736973762512,0.0,,1.82985210418701,,0.0,76.0,0.0,4.58729219436646,0.0,,,0.0 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,2.75499200820923,0.0,0.015625,64.0599975585938,0.0,0.0,21.0,0.0848437622189522,0.0,8.4300012588501,,44.3999519348145,0.0,0.0,4.21500062942505,20.471134185791,0.0,0.0,3.46500039100647,4.58496236801147,0.0,6.0,34.942268371582,0.0,0.0,3.00033211708069,9.46410179138184,0.0,0.0,67.7189712524414,1.44122493267059,5.46410179138184,,0.0370370373129845,60.0,47.624584197998,0.720612466335297,5.154700756073,0.0,0.0,0.313431233167648,0.25,4.97606754302979,0.388659000396729,0.222222223877907,0.0792395025491714,2.87293410301208,-0.00255934405140579,10.0833330154419,1.65868926048279,0.0,-0.19413349032402,3.3950617313385,0.0,0.678750097751617,879.179260253906,0.0,0.333333343267441,0.829344630241394,1.5625,-0.0915005579590797,0.200000002980232,6.0,0.0,0.0,0.0,1014.87487792969,0.0,0.0,0.0,-0.000196010849322192,0.222222223877907,0.0,0.316958010196686,0.0,1.15470051765442,9.12546539306641,0.0,0.0,174.0,0.0,0.0,1413.4326171875,3.64273452758789,0.0,0.0,0.0,1369.78271484375,0.0,0.0,4.97606754302979,0.666666686534882,0.0,663.156982421875,0.0,0.0,0.0,40.4599990844727,7.01965713500977,0.0,0.0,1.94658207893372,0.0,0.0,102.0,0.0,2.28286099433899,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,0.0,44.0200004577637,0.0,0.0,2.0,0.0,0.0,4.12959432601929,0.0,20.4255065917969,0.0,2.38110160827637,2.19801902770996,7.90347480773926,1.0,0.0,1.0765768289566,3.32192802429199,0.0,0.0,6.90347480773926,1.0,0.0,0.534522473812103,4.12132024765015,0.0,0.0,5.90347480773926,0.303045749664307,2.41421365737915,2.0,0.0,14.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,1.0,0.70710676908493,0.0772592276334763,0.0,0.0,0.353553384542465,-0.0332078598439693,5.0,0.0,0.0,0.0113530382514,4.0,1.0,0.0,206.063125610352,0.0,0.0,0.0,4.0,-0.0365978591144085,0.5,0.0,0.0,0.0,0.0,174.897933959961,0.0,0.0,0.0,0.0198230687528849,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,125.042137145996,0.0,0.0,0.0,0.0,74.689338684082,0.0,0.0,0.0,0.0,0.0,28.1061096191406,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,11.2857599258423,2.0,0.136082768440247,2454.02001953125,1.0,0.0,46.0,0.45179671049118,0.0,14.3217172622681,0.0,23.5489387512207,0.0,10.9977159500122,8.81054210662842,24.6641845703125,2.0,12.8106775283813,8.77551078796387,5.45943164825439,0.825481832027435,0.0,40.4386520385742,3.0,10.0277080535889,7.42953157424927,16.1733627319336,3.0,0.0,47.9925537109375,5.86364459991455,10.2506017684937,0.0,0.158069118857384,126.0,41.9925537109375,4.3814902305603,10.4234132766724,2.0,0.0,3.38740253448486,1.0,9.25158786773682,0.194829627871513,0.54302453994751,2.14462399482727,7.23648548126221,-0.0969144254922867,16.84375,5.7530345916748,0.0,0.0143301393836737,5.52268266677856,2.0,2.49027132987976,1986.7763671875,0.0,0.5,4.46832084655762,2.51239681243896,-0.00477427337318659,0.5,7.0,0.0,0.0,0.364250779151917,2449.72509765625,1.04277527332306,0.0,0.0,-0.0197735857218504,3.14135909080505,2.0,0.623733997344971,0.0,2.98756384849548,2.40685200691223,9.1124792098999,0.0,926.0,0.0,0.138051629066467,3851.10546875,7.19423627853394,0.41247895359993,5.38127613067627,4.10960149765015,4209.3828125,3.0,0.0,11.3045988082886,1.09257674217224,3.77682709693909,3418.43774414062,7.0,0.0,0.0,37.2999992370605,15.7465448379517,0.249296993017197,0.0,5.25473880767822,0.0,0.0,352.0,1.0,8.56502246856689,2.0,0.0,1.0,0.0 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.575930237770081,2.0,0.0569202154874802,394.019989013672,,0.0,18.0,0.0284601077437401,0.0,7.55161428451538,,15.1344566345215,0.0,11.3306121826172,4.37522268295288,15.6644620895386,0.0,11.1108913421631,2.93103837966919,4.80735492706299,0.0,2.0,19.9965553283691,2.0,0.0,1.97848701477051,9.80311870574951,0.0,0.0,19.4945526123047,1.25948309898376,6.87700986862183,,0.20412415266037,68.0,15.494553565979,0.787653148174286,5.65529680252075,0.0,,0.30060750246048,1.0,4.78679990768433,0.183282747864723,0.117851130664349,0.165538117289543,3.70480060577393,-0.0567022152245045,10.5155553817749,2.8459792137146,0.0,-0.0137330321595073,5.18559551239014,1.0,0.217697709798813,778.337341308594,0.0,0.0,1.33883595466614,2.75,0.00177895079832524,0.5,7.0,,0.0,0.0,875.009582519531,0.0,0.0,0.0,-0.0747613161802292,0.916116058826447,0.0,0.0340206921100616,0.0,0.52578341960907,2.38110160827637,0.0,0.0,307.0,,0.0,1111.03759765625,1.54151904582977,0.0,0.0,0.0,1014.00256347656,0.0,0.0,2.28553605079651,0.19245009124279,0.0,744.569702148438,0.0,0.0,9.0,29.9599990844727,2.983478307724,0.0,1.0,0.461675941944122,0.0,0.0,183.0,0.0,0.561244547367096,1.0,0.0,,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.499862968921661,1.0,0.0240562614053488,352.029998779297,,0.0,16.0,0.0326073467731476,0.0,6.99576091766357,,14.3234071731567,0.0,1.65096366405487,3.52813720703125,13.3283681869507,0.0,6.83080291748047,2.43926572799683,4.58496236801147,0.0,3.0,17.9925518035889,1.0,0.0,1.58419382572174,9.13782787322998,2.0,0.0,18.3246440887451,0.93613600730896,5.64706563949585,,0.0680413842201233,56.0,15.2093982696533,0.494468659162521,4.9724817276001,0.0,,0.246500313282013,0.75,3.7779233455658,0.375971794128418,0.155437618494034,0.111205689609051,2.89228701591492,-0.122756130993366,10.0833330154419,1.73592889308929,,-0.0293258633464575,4.296875,1.0,0.306821972131729,560.180541992188,0.0,0.25,1.13298404216766,2.49307489395142,-0.117153704166412,0.428571432828903,5.0,,,0.0,621.234375,0.142857149243355,0.0,0.0,0.118219912052155,0.607878863811493,0.0,0.0480966828763485,0.40824830532074,0.909242510795593,3.14734530448914,1.73205077648163,0.0,197.0,,0.0,806.11376953125,1.93399572372437,0.0,0.0,2.63586664199829,735.420654296875,0.0,,2.79964995384216,0.232307806611061,0.0,458.888580322266,0.0,,3.0,46.5299987792969,2.8740599155426,0.0,,0.570359647274017,0.0,0.0,122.0,0.0,0.611829042434692,1.0,,,0.0 -InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,0.0,0.0,520.010009765625,0.0,0.0,5.0,0.0,0.0,5.81999111175537,0.0,8.35998821258545,0.0,7.47342491149902,3.61535501480103,7.16618537902832,0.0,0.0,2.20288872718811,4.0,0.0,0.0,6.16618537902832,2.0,0.0,1.30767750740051,6.24264049530029,1.0,0.0,5.16618537902832,0.747890949249268,3.91421365737915,0.0,0.0,26.0,4.16618537902832,0.403838753700256,2.41421365737915,0.0,0.0,0.197168782353401,0.75,1.45710682868958,0.0296331718564034,0.0,0.0721687823534012,0.853553414344788,-0.0120891109108925,8.0,0.478553384542465,0.0,-0.00252518872730434,7.0,0.0,0.0,323.898345947266,0.0,0.0,0.25,7.19999980926514,-0.000196016044355929,0.428571432828903,5.0,0.0,0.0,0.0,297.338684082031,0.0,0.0,0.0,-6.19201682638959e-06,125.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,84.0,0.0,0.0,255.672561645508,0.0,0.0,0.0,0.0,207.22102355957,0.0,0.0,0.0,0.0,0.0,156.612869262695,6.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,5.03488159179688,3.0,0.0555555559694767,520.059997558594,0.0,0.0,35.0,0.0907718539237976,0.0,13.7354831695557,,59.3382377624512,0.0,8.69190216064453,7.45107460021973,31.0907783508301,0.0,12.3619976043701,7.37605953216553,5.32192802429199,1.0,4.0,69.7966995239258,1.0,5.49271249771118,4.25868463516235,14.9662551879883,0.0,0.0,64.6417007446289,2.78280520439148,9.24803733825684,,0.16666667163372,106.0,60.6526908874512,1.83735752105713,9.4462833404541,0.0,,1.0295535326004,1.0,7.34388542175293,0.292380005121231,0.25,0.785712778568268,5.27759647369385,-0.0997495949268341,16.3718814849854,4.07032012939453,0.0,-0.0886950492858887,6.01171875,0.0,2.46805334091187,1788.92126464844,0.0,0.0,2.62091851234436,3.27662110328674,0.0762806907296181,0.5,10.0,,0.0,0.392416596412659,2118.89111328125,0.0,0.0,0.0,0.0340955592691898,1.85684418678284,0.0,0.788515388965607,0.0,2.65470051765442,1.53261888027191,0.0,0.0,744.0,,0.380554795265198,3077.27563476562,5.67183017730713,0.333333343267441,3.18108296394348,0.0,3252.53540039062,2.0,0.0,8.12655830383301,1.51036298274994,0.0,2800.99780273438,0.0,0.0,8.0,20.2299995422363,11.0436019897461,0.705341815948486,0.0,3.2610764503479,0.0,0.0,301.0,0.0,4.27517080307007,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,0.0,0.0,428.010009765625,0.0,0.0,5.0,0.0,0.0,7.20660161972046,1.0,51.2580909729004,0.0,7.47342491149902,4.59583711624146,12.6526756286621,0.0,0.0,2.89619398117065,4.0,0.0,0.0,11.6526756286621,2.0,0.0,1.79791843891144,6.24264049530029,1.0,0.0,10.6526756286621,1.09454369544983,3.91421365737915,0.0,0.0,26.0,9.65267562866211,0.648959219455719,2.41421365737915,0.0,0.0,0.370495140552521,0.75,1.45710682868958,0.0292395427823067,0.0,0.24549512565136,0.853553414344788,-0.011964843608439,8.0,0.478553384542465,0.0,-0.0024591232649982,7.0,0.0,0.0,399.975402832031,0.0,0.0,0.25,7.19999980926514,-0.000189749858691357,0.428571432828903,5.0,0.0,0.0,0.0,363.579956054688,0.0,0.0,0.0,-5.97926509726676e-06,125.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,84.0,0.0,0.0,308.427764892578,0.0,0.0,0.0,0.0,251.769500732422,0.0,0.0,0.0,0.0,0.0,194.621551513672,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,195.009994506836,1.0,0.0,3.0,0.0,0.0,4.1069188117981,0.0,6.77446889877319,0.0,3.96540641784668,2.35105729103088,5.33209180831909,1.0,0.0,1.30889523029327,3.58496260643005,0.0,0.0,4.33209180831909,1.0,0.0,0.675528645515442,4.8284273147583,1.0,0.0,3.33209204673767,0.287457466125488,2.91421365737915,0.0,0.0,18.0,2.33209204673767,0.0833333358168602,1.70710682868958,0.0,0.0,0.0,0.666666686534882,0.95710676908493,0.132066652178764,0.0,0.0,0.5,-0.0442661456763744,6.0,0.25,0.0,-0.0192883852869272,5.0,0.0,0.0,178.732498168945,0.0,0.0,0.0,5.33333349227905,-0.00233783689327538,0.400000005960464,3.0,0.0,0.0,0.0,157.791107177734,0.0,0.0,0.0,-0.000136941438540816,0.0,1.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,35.0,0.0,0.0,123.370758056641,0.0,0.0,0.0,0.0,83.2615280151367,0.0,0.0,0.0,0.0,0.0,45.4917640686035,3.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,0.0,979.010009765625,0.0,0.0,8.0,0.0,0.0,7.94131135940552,0.0,11.3599882125854,0.0,13.1851243972778,5.11535501480103,10.1661853790283,0.0,0.0,3.26354885101318,4.45943164825439,0.0,0.0,9.16618537902832,2.0,0.0,2.05767750740051,8.3639612197876,1.0,0.0,8.16618537902832,1.2782210111618,5.41421365737915,0.0,0.0,38.0,7.16618537902832,0.778838753700256,3.47487378120422,0.0,0.0,0.462333828210831,1.0,2.20710682868958,0.0296331718564034,0.0,0.264419376850128,1.38388347625732,-0.0120891109108925,11.0,0.853553414344788,0.0,-0.00252518872730434,10.0,0.0,0.0,497.798522949219,0.0,0.0,0.515165030956268,10.0,-0.000196016044355929,0.5,8.0,0.0,0.0,0.0,470.896453857422,0.0,0.0,0.0,-6.19201682638959e-06,0.301776707172394,0.0,0.0,0.0,0.0,0.0,2.17015647888184,0.0,220.0,0.0,0.0,428.315948486328,0.0,0.0,0.0,0.0,378.086212158203,0.0,0.0,0.0,0.0,0.0,324.249298095703,9.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.437553197145462,0.0,0.0277777779847383,88.0199966430664,,0.0,7.0,0.0629940778017044,0.0,5.57718801498413,,23.4255065917969,0.0,3.53277564048767,2.95526051521301,11.9034748077393,0.0,5.11154460906982,2.31276178359985,4.0,0.0,2.0,17.8069496154785,0.0,0.0,1.25685811042786,5.98312759399414,0.0,0.0,14.8069496154785,0.896338224411011,3.78769373893738,,0.0833333358168602,36.0,14.6162281036377,0.384884566068649,3.37694931030273,0.0,,0.187847107648849,0.333333343267441,2.19858479499817,0.0816668495535851,0.16666667163372,0.0,1.73736357688904,-0.0206189267337322,6125.0,0.971404492855072,0.0,-0.00640978431329131,2.51999998092651,0.0,0.377964466810226,457.002960205078,0.0,0.0,0.451184451580048,1.79999995231628,-0.0324755646288395,0.25,6.0,,0.0,0.0,486.5703125,0.0,0.0,0.0,0.0186708495020866,0.0,0.0,0.0,0.0,0.577350258827209,0.5,0.0,0.0,61.0,,0.0,571.2197265625,0.741581618785858,0.0,0.0,0.0,384.018829345703,0.0,,1.09341299533844,0.0,0.0,129.127227783203,0.0,0.0,4.0,0.0,1.02022004127502,0.0,0.0,0.407200127840042,0.0,0.0,54.0,0.0,0.558491766452789,0.0,0.0,,0.0 -InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,0.0,0.0,149.020004272461,0.0,0.0,2.0,0.0,0.0,3.3998122215271,0.0,6.13445711135864,0.0,1.0,1.60517168045044,4.8303689956665,0.0,0.0,0.781474411487579,3.32192802429199,0.0,0.0,3.49827718734741,2.0,0.0,0.321975260972977,4.12132024765015,1.0,0.0,2.55346608161926,0.117851130664349,2.41421365737915,0.0,0.0,14.0,1.16618525981903,0.0,1.35355341434479,0.0,1.0,0.0,1.0,0.70710676908493,0.215468630194664,0.0,0.0,0.353553384542465,-0.112928450107574,5.0,0.0,0.0,-0.0419638343155384,4.0,0.0,0.0,121.218475341797,0.0,0.0,0.0,4.0,0.0695609524846077,0.5,0.0,0.0,0.0,0.0,101.745040893555,0.0,0.0,0.0,-0.0224029868841171,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,20.0,0.0,0.0,74.084114074707,0.0,0.0,0.0,0.0,44.3887825012207,0.0,0.0,0.0,0.0,0.0,18.3813076019287,2.0,0.0,0.0,35.25,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,2.60828137397766,2.0,0.20412415266037,553.010009765625,0.0,0.0,8.0,0.306186228990555,0.0,6.82246208190918,0.0,9.77446937561035,0.0,1.0,3.61535501480103,9.66418361663818,0.0,0.0,4.12144756317139,4.16992521286011,0.5,0.0,16.9925518035889,4.0,2.82842707633972,1.88171005249023,7.12132024765015,4.0,0.0883883461356163,8.0,1.45207858085632,3.91421365737915,0.0,0.353553384542465,48.0,4.0,0.90824830532074,5.00520372390747,0.0,1.0,0.0,1.0,2.43566012382507,0.154891967773438,0.530330061912537,0.0,2.14904856681824,-0.0497996956110001,7.11111116409302,1.20710682868958,0.0,-0.0458194985985756,1.74222218990326,0.0,1.69270539283752,475.127197265625,0.0,0.0,0.0,1.70414197444916,0.0146049540489912,0.5,2.0,0.0,0.0,0.288675129413605,531.43994140625,1.88988161087036,0.0,0.0,0.00356825883500278,0.0,0.0,0.0,0.0,2.41421365737915,0.0,3.26598644256592,0.0,79.0,0.0,0.0,775.13916015625,2.06066012382507,0.5,0.0,0.0,403.101196289062,2.0,0.0,3.87132024765015,0.0,4.61880207061768,154.188095092773,2.0,0.0,0.0,9.22999954223633,4.15165042877197,0.0,0.0,1.40104758739471,0.0,0.0510310381650925,56.0,0.0,2.34077024459839,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.225434228777885,0.0,0.0277777779847383,166.039993286133,,0.0,11.0,0.0284601077437401,0.0,5.15046167373657,,12.2689142227173,0.0,3.30192732810974,2.69879746437073,11.439302444458,0.0,5.65685415267944,1.8486419916153,4.32192802429199,0.0,2.0,15.1033935546875,0.0,0.0,1.10390663146973,7.56047773361206,0.0,0.0,12.9931087493896,0.596037983894348,4.69837713241577,,0.0833333358168602,46.0,7.66073846817017,0.369146585464478,4.26396894454956,0.0,,0.127193048596382,1.0,3.00332260131836,0.0926738679409027,0.131445854902267,0.0202860198915005,1.95252978801727,0.000441395677626133,8.10000038146973,1.44913530349731,0.0,-0.0158612821251154,3.40828394889832,0.0,0.208028450608253,397.485626220703,0.0,0.5,0.919957399368286,2.28571438789368,-0.00695121427997947,0.5,6.0,,0.0,0.0,433.122100830078,0.0,0.0,0.0,-0.0306083355098963,0.19245009124279,0.0,0.0124225998297334,0.0,0.788675129413605,0.333333343267441,0.0,0.200000002980232,120.0,,0.0,532.588928222656,1.44868838787079,0.0,0.0,0.0,411.584991455078,0.0,,1.40419375896454,0.16666667163372,0.0,182.236968994141,0.0,,4.0,71.8399963378906,1.49826681613922,0.0,,0.301068603992462,0.0,0.0,88.0,0.0,0.25062695145607,0.0,0.0,,1.0 -InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0277686323970556,0.0,0.0,169.029998779297,1.0,0.0,6.0,0.0,0.0,4.46238088607788,0.0,10.3234071731567,0.0,1.31037068367004,2.21007466316223,8.32836818695068,2.0,1.65096366405487,1.09522819519043,4.0,0.0,0.0,9.10283660888672,2.0,0.0,0.502274751663208,6.40577745437622,0.0,0.0,7.77074480056763,0.205161347985268,3.80806040763855,0.0,0.0,28.0,4.66418409347534,0.0866528823971748,2.65564846992493,0.0,1.0,0.0186339002102613,1.0,1.74740028381348,0.375927805900574,0.0,0.0,0.75670999288559,-0.205221518874168,8.0,0.492799282073975,0.0,-0.00877491198480129,5.14285707473755,1.0,0.0481125228106976,224.373260498047,0.0,0.200000002980232,0.144337564706802,5.0,0.0888329669833183,0.5,0.0,0.0,0.0,0.0,211.702728271484,0.0,0.0,0.0,-0.104447320103645,0.0,1.0,0.0,0.816496610641479,0.288675129413605,0.0,1.10520946979523,0.0,76.0,0.0,0.0,201.816757202148,0.492799282073975,0.0,0.0,0.5,161.382522583008,0.0,0.0,0.348461717367172,0.0,0.0,104.007804870605,2.0,0.0,0.0,46.5299987792969,0.288675129413605,0.0,0.0,0.0680413842201233,0.0,0.0,63.0,0.0,0.0481125228106976,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.301672488451004,1.0,0.0240562614053488,166.029998779297,,0.0,12.0,0.0354054644703865,0.0,5.11207675933838,,12.3234071731567,0.0,2.7494592666626,2.70962476730347,10.9962759017944,1.0,7.30836629867554,1.86096978187561,4.32192802429199,0.0,3.0,14.6604595184326,0.0,0.0,1.14098691940308,7.56047773361206,0.0,0.0,14.3246440887451,0.63171923160553,4.73638200759888,,0.0680413842201233,46.0,9.87730598449707,0.350392550230026,4.06383609771729,0.0,,0.116696782410145,1.0,3.13352584838867,0.292695134878159,0.184195280075073,0.0175515301525593,2.33458280563354,-0.0675194710493088,8.10000038146973,1.39430165290833,,-0.00881995726376772,3.40828394889832,0.0,0.222418650984764,415.324676513672,0.0,0.655185341835022,0.830066502094269,1.99111115932465,-0.131871625781059,0.5,5.0,,,0.0,458.114013671875,0.0,0.0,0.0,0.0887501835823059,0.144337564706802,1.0,0.0215165745466948,0.0,0.6910440325737,1.65096366405487,0.0,0.0,116.0,,0.0,575.706665039062,1.40924251079559,0.0,0.0,0.0,468.027191162109,0.0,,1.94750583171844,0.117851130664349,0.0,210.604507446289,0.0,,3.0,57.5299987792969,2.06838130950928,0.0,,0.354624956846237,0.0,0.0,84.0,0.0,0.33730536699295,0.0,0.0,,0.0 -InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.95635324716568,1.0,0.020833333954215,1422.05004882812,,1.08148372173309,26.0,0.0402469076216221,0.0,12.1161212921143,,22.4578647613525,0.0,5.32817316055298,6.24940156936646,21.989107131958,0.0,7.54479265213013,4.05671739578247,5.24792766571045,0.0,4.0,25.6570148468018,3.0,0.0,2.75565338134766,14.0875759124756,4.0,0.0,30.3721370697021,1.8116819858551,9.26107978820801,,0.0555555559694767,84.0,29.649133682251,1.16205608844757,6.94907760620117,0.0,,0.621584832668304,1.0,5.71924829483032,0.773651838302612,0.157134845852852,0.338327020406723,4.56478214263916,-0.420289307832718,17.0526313781738,3.42327094078064,0.0,-0.105541095137596,9.83364868164062,0.0,0.28673329949379,978.4990234375,0.0,0.0,2.07142686843872,5.47919130325317,0.201529026031494,0.5,6.0,,0.0,0.0,1075.9560546875,0.773526012897491,0.0,0.0,-0.0800084471702576,1.32377338409424,0.0,0.0240562614053488,0.0,0.673540234565735,3.53277564048767,4.28463840484619,0.0,806.0,,0.0,1364.93688964844,1.85495853424072,0.0,0.0,3.97737908363342,1439.69506835938,0.0,0.0,3.24797606468201,0.136082768440247,0.0,1240.61547851562,4.0,0.0,2.0,48.9500007629395,4.310142993927,0.0,0.0,0.612214744091034,1.0,0.0,347.0,0.0,0.859746098518372,0.0,0.0,,0.0 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,,2.0,0.0277777779847383,268.0,,0.0,7.0,0.0555555559694767,0.0,5.30940103530884,,8.0,0.0,3.30192732810974,2.82136726379395,8.0,0.0,5.65685415267944,2.15470051765442,4.0,0.0,2.0,10.0,2.0,0.0,1.21823346614838,5.98312759399414,2.0,0.0,7.0,0.636894524097443,3.78769373893738,,0.0833333358168602,36.0,2.0,0.52578341960907,3.3650438785553,0.0,,0.111111111938953,0.666666686534882,2.30453038215637,0.0,0.16666667163372,0.0,1.4267463684082,0.0,6125.0,1.30473780632019,,0.0,2.51999998092651,0.0,0.333333343267441,392.244659423828,0.0,0.0,0.333333343267441,1.79999995231628,0.0,0.400000005960464,4.0,,,0.0,412.980255126953,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,3.26598644256592,0.0,62.0,,0.0,491.501800537109,0.816496610641479,0.0,0.0,2.0,330.009063720703,0.0,,0.760079681873322,0.0,0.0,89.5500335693359,0.0,,4.0,0.0,1.13807117938995,0.0,,0.38490018248558,,0.0,58.0,0.0,0.303561210632324,0.0,,,0.0 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,,1.0,0.0320750139653683,268.0,,0.0,7.0,0.0226804614067078,0.0,5.09385824203491,,8.0,0.0,7.73231601715088,2.97134375572205,8.0,0.0,3.96540641784668,1.83915197849274,4.0,0.0,1.0,9.0,1.0,0.0,1.25107300281525,5.81999111175537,1.0,0.0,7.0,0.713712811470032,3.9318516254425,,0.102062076330185,34.0,3.0,0.407100260257721,2.91228413581848,0.0,,0.123928338289261,0.666666686534882,2.30209517478943,0.0,0.0721687823534012,0.0453609228134155,1.59538793563843,0.0,6125.0,1.10517168045044,,0.0,3.11111116409302,0.0,0.117851130664349,380.579162597656,0.0,0.0,0.348461717367172,1.79999995231628,0.0,0.400000005960464,6.0,,,0.0,395.764465332031,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,2.00414514541626,0.0,64.0,,0.0,444.308013916016,0.492799282073975,0.0,0.0,0.5,321.839263916016,0.0,,0.594861328601837,0.0,0.0,118.681030273438,1.0,,5.0,0.0,0.492799282073975,0.0,,0.253933906555176,,0.0,60.0,0.0,0.253933906555176,0.0,,,0.0 -InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.424698114395142,1.0,0.0240562614053488,251.029998779297,,0.0,15.0,0.0344681032001972,0.0,6.07311105728149,,13.3234071731567,0.0,3.14734530448914,3.10437345504761,12.3283681869507,1.0,6.23320865631104,2.015958070755,4.45943164825439,0.0,3.0,15.6604595184326,0.0,0.0,1.3770934343338,8.26758480072021,1.0,0.0,18.0991134643555,0.799119412899017,5.29122352600098,,0.0680413842201233,50.0,12.7670211791992,0.425785154104233,4.12667608261108,0.0,,0.150117918848991,1.0,3.68572473526001,0.396886914968491,0.164266422390938,0.0575552992522717,2.70473051071167,-0.142051428556442,9.09090900421143,1.62027525901794,,-0.0689377188682556,4.13265323638916,0.0,0.198160603642464,482.715423583984,0.0,0.25,0.786432921886444,1.9753086566925,0.00371764600276947,0.5,5.0,,,0.0,534.674194335938,0.0,0.0,0.0,-0.0713730230927467,0.406526267528534,1.0,0.0318100564181805,0.516397774219513,0.52578341960907,2.38110160827637,0.961124539375305,0.0,150.0,,0.0,678.915405273438,1.63915002346039,0.0,0.0,1.04004192352295,622.16748046875,0.0,,2.42161870002747,0.19245009124279,0.0,336.411285400391,0.0,,3.0,46.5299987792969,2.66466617584229,0.0,,0.429475396871567,0.0,0.0,97.0,0.0,0.478892982006073,0.0,,,0.0 -InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,1.07637071609497,1.0,0.0518340393900871,404.040008544922,,0.0,23.0,0.0917531400918961,0.0,10.203085899353,,33.9744453430176,0.0,8.4110107421875,5.62592029571533,22.8997497558594,1.0,13.8095893859863,4.18271827697754,5.08746290206909,0.0,5.0,33.4674110412598,0.0,0.0,2.85997247695923,12.2507123947144,0.0,0.0,40.5122566223145,1.61584985256195,8.18587207794189,,0.151374712586403,84.0,25.4959201812744,1.0370796918869,7.17625284194946,0.0,,0.493082731962204,1.0,5.84220790863037,0.381754726171494,0.302046418190002,0.250931710004807,4.33170986175537,-0.120926335453987,13.4320983886719,3.44466972351074,0.0,-0.0623124614357948,6.25,0.0,0.559634625911713,1053.9765625,0.0,0.0,2.07976794242859,3.72889423370361,-0.0420256331562996,0.5,11.0,,0.0,0.0,1191.32189941406,0.0,0.0,0.0,-0.0864340513944626,1.35886800289154,1.0,0.107142858207226,0.200000002980232,1.08377695083618,3.23105955123901,0.0,0.0,556.0,,0.0,1552.82861328125,2.33387970924377,0.0,0.0,0.0,1411.50964355469,0.0,0.0,2.97453165054321,0.16666667163372,0.0,1025.44458007812,0.0,0.0,7.0,26.2999992370605,3.86205959320068,0.0,0.0,1.09406077861786,0.0,0.0,274.0,0.0,1.00937259197235,0.0,0.0,,0.0 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0510310381650925,0.0,0.0,639.010009765625,1.0,0.0,7.0,0.0,0.0,7.15088891983032,0.0,10.7744693756104,0.0,7.47342491149902,4.26478433609009,9.33209228515625,0.0,2.00414514541626,2.86622858047485,4.32192802429199,0.0,0.0,9.66418361663818,2.0,0.0,1.63239216804504,7.81999111175537,2.0,0.0,7.33209180831909,0.977498888969421,4.77005577087402,0.0,0.0,36.0,6.33209180831909,0.566196084022522,3.59673547744751,0.0,0.0,0.311972737312317,1.0,1.88502776622772,0.121041655540466,0.0,0.150515511631966,1.15613925457001,-0.0234891343861818,10.0,0.692513883113861,0.0,-0.0351925380527973,7.11111116409302,1.0,0.144337564706802,412.594848632812,0.0,0.0,0.40129292011261,9.14285755157471,-0.00172985868994147,0.5,6.0,0.0,0.0,0.0,392.928497314453,125.0,0.0,0.0,-0.000106062878330704,0.216506347060204,0.0,0.0,0.0,0.40824830532074,0.0,3.4082727432251,0.0,158.0,0.0,0.0,374.667388916016,0.288675129413605,0.0,0.0,0.755928933620453,302.905303955078,0.0,0.0,0.20412415266037,0.0,0.0,249.67350769043,6.0,0.0,0.0,17.0699996948242,0.144337564706802,0.0,0.0,0.102062076330185,0.0,0.0,111.0,0.0,0.0721687823534012,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.452755302190781,1.0,0.0240562614053488,268.040008544922,,0.0,16.0,0.0335447043180466,0.0,6.44297456741333,,15.0978765487671,0.0,1.65096366405487,3.25174403190613,13.6604595184326,1.0,6.83080291748047,2.19303369522095,4.58496236801147,0.0,3.0,18.7670211791992,0.0,0.0,1.38662433624268,9.13782787322998,1.0,0.0,19.3209190368652,0.802601516246796,5.64706563949585,,0.0680413842201233,56.0,16.3159580230713,0.451205492019653,4.94489479064941,0.0,,0.172207355499268,0.75,3.87270736694336,0.438665121793747,0.175366476178169,0.0575424358248711,2.83691382408142,-0.200056299567223,10.0833330154419,1.76171231269836,,0.0930747538805008,4.296875,0.0,0.252920776605606,513.280578613281,0.0,0.655185341835022,1.07993745803833,2.49307489395142,-0.215236678719521,0.428571432828903,5.0,,,0.0,571.369995117188,0.0,0.0,0.0,0.160409450531006,0.384399861097336,0.0,0.0306620299816132,0.825481832027435,0.896162390708923,3.14734530448914,0.646330416202545,0.0,195.0,,0.0,738.917419433594,1.90891540050507,0.0,0.0,1.15470051765442,668.218933105469,0.0,,2.84120488166809,0.19245009124279,0.0,419.183258056641,0.0,,3.0,66.7600021362305,3.27486515045166,0.0,,0.443208485841751,0.0,0.0,122.0,0.0,0.482378453016281,1.0,,,0.0 -InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.4212372303009,3.0,0.0721687823534012,1024.02001953125,0.0,0.0,15.0,0.149919837713242,0.0,8.56047821044922,0.0,12.7199764251709,0.0,3.30192732810974,4.88962888717651,12.3323707580566,0.0,2.82842707633972,5.24967098236084,4.58496236801147,0.25,0.0,19.9971122741699,3.0,4.29827976226807,3.18002581596375,9.40577697753906,3.0,0.0,15.664740562439,2.02128219604492,5.31227827072144,0.0,0.0721687823534012,62.0,9.49855613708496,1.45672941207886,6.30451250076294,1.0,0.0,1.14967703819275,1.0,3.56389689445496,0.0502910949289799,0.180421963334084,0.186004236340523,2.26529908180237,-0.0120915835723281,10.0833330154419,1.66501092910767,0.0,-0.0113337887451053,3.04709148406982,0.0,1.85760700702667,786.697631835938,0.16666667163372,0.0,1.53305554389954,2.77777767181396,0.00287771923467517,0.5,4.0,0.0,0.0,0.311004221439362,882.97705078125,0.721124768257141,0.0,0.0,0.000572712568100542,0.216506347060204,0.0,0.311004221439362,0.0,2.71746969223022,0.0,3.88832259178162,0.0,192.0,0.0,0.0833333358168602,1233.36328125,3.06898856163025,0.538675129413605,1.15470051765442,1.19055080413818,971.455139160156,2.0,0.0,3.36135387420654,0.433012694120407,2.68328166007996,555.290466308594,4.0,0.0,0.0,52.0400009155273,3.32276844978333,0.144337564706802,0.0,2.30213809013367,0.0,0.0,110.0,0.0,2.44797587394714,0.0,0.0,0.0,2.0 -InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.100987620651722,0.0,0.0,466.029998779297,1.0,0.333333343267441,10.0,0.0,0.0,7.05317211151123,0.0,13.3234071731567,0.0,1.65096366405487,3.58493375778198,11.6604595184326,2.0,1.66881787776947,2.11317276954651,4.45943164825439,0.0,0.0,13.434928894043,5.0,0.0,1.01341319084167,8.69023418426514,2.0,0.0,12.434928894043,0.460827320814133,5.180739402771,0.0,0.0,42.0,7.99627590179443,0.21334744989872,4.07063627243042,0.0,2.0,0.0917870253324509,1.0,2.65109062194824,0.452416032552719,0.0,0.0519075803458691,1.22642290592194,-0.276787459850311,11.0,0.742211937904358,0.0,0.0146207818761468,6.69421482086182,0.0,0.218443363904953,392.719024658203,0.0,0.0,0.429716378450394,6.40000009536743,0.125734999775887,0.5,0.0,0.0,0.0,0.0,383.820404052734,0.595275402069092,0.0,0.0,-0.169114828109741,0.278838753700256,0.0,0.0294627826660872,0.63245552778244,0.569035589694977,1.0,2.27727842330933,0.0,194.0,0.0,0.0,401.39501953125,1.20710682868958,0.0,0.0,2.55426740646362,343.291046142578,0.0,0.0,0.617851138114929,0.235702261328697,0.0,251.399200439453,3.0,0.0,0.0,35.5299987792969,0.603553414344788,0.0,0.0,0.244929805397987,0.0,0.0,124.0,1.0,0.122160486876965,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.500585794448853,0.0,0.0277777779847383,140.020004272461,,0.0,7.0,0.0705919787287712,0.0,5.85071229934692,,51.6180801391602,0.0,3.30192732810974,3.09202289581299,13.8188610076904,0.0,5.65685415267944,2.46722674369812,4.0,0.0,2.0,21.6377220153809,0.0,0.0,1.39867055416107,5.98312759399414,0.0,0.0,18.6377220153809,0.72711306810379,3.78769373893738,,0.0833333358168602,36.0,7.81886053085327,0.600186705589294,3.3650438785553,0.0,,0.141183957457542,0.666666686534882,2.30453038215637,0.0538970939815044,0.16666667163372,0.0,1.4267463684082,-0.0160047318786383,6125.0,1.30473780632019,,-0.00254117953591049,2.51999998092651,0.0,0.423551887273788,476.743927001953,0.0,0.0,0.333333343267441,1.79999995231628,-0.00167059688828886,0.400000005960464,6.0,,,0.0,503.273559570312,0.0,0.0,0.0,-0.0244072899222374,0.0,0.0,0.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,62.0,,0.0,590.605407714844,0.816496610641479,0.0,0.0,0.0,393.721466064453,0.0,,0.760079681873322,0.0,0.0,108.16357421875,0.0,,4.0,26.0200004577637,1.13807117938995,0.0,,0.489075571298599,,0.0,58.0,0.0,0.385721743106842,0.0,,,1.0 -InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.433283030986786,1.0,0.0598527938127518,631.02001953125,,0.0,17.0,0.0500581972301006,0.0,8.3888578414917,,16.1344566345215,0.0,13.0774021148682,4.86707878112793,16.8303699493408,0.0,10.4424104690552,3.34676361083984,4.90689039230347,0.0,3.0,21.3286457061768,1.0,0.0,2.10641884803772,10.5102252960205,0.0,0.0,18.660737991333,1.34523582458496,7.34333658218384,,0.185395404696465,72.0,13.7159271240234,0.853196442127228,6.21918916702271,0.0,,0.344421952962875,0.800000011920929,4.75290632247925,0.192089289426804,0.214427679777145,0.178317874670029,3.76913380622864,-0.0843912214040756,11.484375,2.87761092185974,,-0.0158413015305996,5.91499996185303,0.0,0.282117545604706,813.228393554688,0.0,0.0,1.5170863866806,3.81096410751343,-0.0330576002597809,0.444444447755814,11.0,,,0.0,893.828674316406,0.0,0.0,0.0,0.0534950084984303,0.961336851119995,0.0,0.0,0.0,0.696923434734344,0.965489387512207,0.0,0.0,412.0,,0.0,1101.30541992188,1.21032977104187,0.0,0.0,0.0,936.406616210938,0.0,,1.74684321880341,0.0,0.0,662.014221191406,1.0,,9.0,35.25,2.01040077209473,0.0,,0.409280300140381,0.0,0.0,229.0,0.0,0.462231695652008,0.0,0.0,,1.0 -InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.754548966884613,2.0,0.0240562614053488,166.020004272461,,0.0,13.0,0.0633616298437119,0.0,6.31315803527832,,18.0727424621582,0.0,2.94168281555176,3.28457045555115,12.1179227828979,0.0,6.4474196434021,2.4507372379303,4.32192802429199,0.0,3.0,17.0696601867676,1.0,0.0,1.64871752262115,7.56047773361206,1.0,0.0,19.1875820159912,1.03758001327515,4.75321865081787,,0.0680413842201233,46.0,14.8443031311035,0.42129710316658,3.95757436752319,0.0,,0.202794298529625,0.666666686534882,3.25214004516602,0.142872869968414,0.184195280075073,0.0364250354468822,2.55553245544434,-0.0170359220355749,8.10000038146973,1.23876953125,,-0.0321604460477829,3.40828394889832,0.0,0.370500981807709,551.184143066406,0.0,0.0,0.652908384799957,1.75,-0.0567133463919163,0.400000005960464,4.0,,,0.0,608.357971191406,0.0,0.0,0.0,0.0349977239966393,0.19245009124279,0.0,0.0770002454519272,0.0,0.607487261295319,2.38110160827637,1.3731781244278,0.0,112.0,,0.0,772.008728027344,1.53953051567078,0.0,0.0,1.65096366405487,663.305725097656,0.0,,2.45907616615295,0.19245009124279,0.0,303.427215576172,0.0,,3.0,23.7900009155273,2.35705637931824,0.0,,0.719313383102417,0.0,0.0,74.0,0.0,0.904225766658783,0.0,0.0,,0.0 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.0333333350718021,91.0199966430664,0.0,0.0,2.0,0.0,0.5,3.54912781715393,0.0,6.71997594833374,0.0,1.0,1.79694473743439,6.66474103927612,0.0,1.0,1.10355484485626,3.58496260643005,0.0,1.0,8.02472877502441,4.0,0.0,0.589406788349152,4.40577745437622,1.0,0.144337564706802,2.0,0.315737873315811,2.8938467502594,0.0,0.144337564706802,26.0,0.0,0.0666666701436043,2.38962864875793,0.0,0.0,0.0,0.5,1.64384686946869,0.126900359988213,0.0,0.0,1.12993609905243,-0.0846203714609146,4.16666650772095,0.288675129413605,0.0,0.0128357857465744,1.63265311717987,0.0,0.100000001490116,177.625076293945,0.0,0.0,0.0,0.979591846466064,0.00833440199494362,0.333333343267441,0.0,0.0,0.0,0.0,182.786804199219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.666666686534882,0.0,26.0,0.0,0.0,206.013076782227,0.40824830532074,0.0,0.0,1.0,53.0506248474121,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,2.0,25.7800006866455,0.0,0.0,2.0,0.115470051765442,0.0,0.0333333350718021,29.0,0.0,0.100000001490116,0.0,2.0,0.0,0.0 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.208113878965378,0.0,0.0883883461356163,305.019989013672,0.0,0.0,7.0,0.0395284704864025,0.0,4.92996120452881,0.0,9.13445663452148,0.0,6.08364343643188,3.13071346282959,8.719651222229,0.0,3.04182171821594,2.22688794136047,4.0,0.0,0.0,9.66446208953857,0.0,0.0,1.57213497161865,5.81999111175537,0.0,0.0,7.99655437469482,1.05989062786102,3.9318516254425,0.0,0.102062076330185,34.0,3.83036923408508,0.712844133377075,2.91228413581848,0.0,0.0,0.129056945443153,0.666666686534882,2.30209517478943,0.0232657622545958,0.0721687823534012,0.0353553406894207,1.59538793563843,0.0058974833227694,6125.0,1.10517168045044,1.0,-0.0105061186477542,3.11111116409302,1.0,0.111803397536278,348.385192871094,0.0,0.0,0.348461717367172,1.79999995231628,-0.00612894864752889,0.400000005960464,5.0,0.0,0.0,0.0,365.611114501953,0.0,0.0,0.0,-0.000845108355861157,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,64.0,0.0,0.0,411.458740234375,0.492799282073975,0.0,0.0,0.0,284.576232910156,0.0,0.0,0.594861328601837,0.0,0.0,92.2054672241211,5.0,0.0,0.0,32.5900001525879,0.492799282073975,0.0,0.0,0.208113878965378,0.0,0.0,60.0,0.0,0.238415777683258,1.0,0.0,1.0,0.0 -InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,0.0,52.0200004577637,0.0,0.0,1.0,0.0,0.0,2.47177743911743,0.0,5.13445711135864,0.0,0.0,1.03554916381836,3.719651222229,1.0,0.0,0.373668938875198,3.0,0.0,0.0,2.49827718734741,1.0,0.0,0.115470051765442,3.41421365737915,1.0,0.0,1.33209192752838,0.0,1.91421353816986,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0278645977377892,0.0,0.0,0.0,0.0015789350727573,4.0,0.0,1.0,-0.0120510468259454,3.0,0.0,0.0,73.0121459960938,0.0,0.0,0.0,4.0,-0.00346018653362989,0.333333343267441,0.0,0.0,0.0,0.0,56.7171516418457,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,10.0,0.0,0.0,35.2178611755371,0.0,0.0,0.0,0.0,14.790958404541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.5900001525879,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.291087687015533,0.0,0.079056940972805,369.029998779297,0.0,0.0,5.0,0.0559016987681389,0.0,7.04849243164062,0.0,24.7854957580566,0.0,7.38313722610474,3.75046706199646,10.4502935409546,0.0,0.0,2.61569428443909,4.16992521286011,0.0,0.0,11.4502935409546,4.0,0.0,1.76845729351044,5.81999111175537,0.0,0.144337564706802,7.44227266311646,1.36479914188385,3.9318516254425,1.0,0.102062076330185,34.0,7.90347480773926,0.569774031639099,2.93915748596191,0.0,0.0,0.291087687015533,999.0009765625,2.17166829109192,0.141942262649536,0.0721687823534012,0.12677313387394,1.70728635787964,-0.0716133192181587,9.0,0.696923434734344,0.0,-0.044579342007637,4.83950614929199,0.0,0.15811388194561,409.889038085938,0.0,0.0,0.348461717367172,2.88000011444092,0.0684031695127487,0.999000012874603,2.0,0.0,0.0,0.0,418.554473876953,0.0,0.0,0.0,-0.0171613190323114,0.144337564706802,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,8000000000.0,0.0,0.0,471.319366455078,0.433012694120407,0.0,0.0,0.0,252.324783325195,0.0,0.0,0.654647946357727,0.0,0.0,174.441711425781,6.0,1.0,0.0,3.24000000953674,0.348461717367172,0.0,0.0,0.335410207509995,0.0,0.111803397536278,-1179869184.0,0.0,0.522057831287384,0.0,0.0,0.0,0.0 -InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,6.92865657806396,1.0,0.654591977596283,790.010009765625,0.0,0.0,19.0,1.37731492519379,0.0,7.7232346534729,0.0,11.7744693756104,0.0,1.65096366405487,4.66384744644165,12.3320922851562,0.0,3.96540641784668,5.12625312805176,4.45943164825439,1.0,0.0,21.6641845703125,3.0,3.36738610267639,4.74795722961426,8.27602100372314,3.0,0.131094351410866,20.3283672332764,3.16151285171509,4.98299884796143,0.0,0.687165200710297,66.0,3.99627590179443,1.95201563835144,5.51150321960449,2.0,0.0,1.04383718967438,1.0,5.23045110702515,0.0751043036580086,1.57670629024506,0.325674682855606,3.60421967506409,-0.0243192762136459,7.63888883590698,2.29124045372009,0.0,-0.0110853081569076,1.83673465251923,0.0,1.69027543067932,778.283996582031,0.0,0.0,1.21065533161163,0.665972948074341,-0.00206686905585229,0.5,4.0,0.0,0.0,0.246399641036987,963.324462890625,1.14471423625946,0.0,0.0,-8.06973621365614e-05,0.436886727809906,0.0,1.34296154975891,0.0,1.80311250686646,0.5,3.13824582099915,0.0,123.0,0.0,0.568677842617035,1571.09948730469,5.36296319961548,0.246399641036987,2.82842707633972,2.44948983192444,1103.90551757812,2.0,0.0,7.61985778808594,1.51906180381775,4.24264049530029,123.357772827148,3.0,0.0,0.0,20.2299995422363,8.86732292175293,0.608571767807007,0.0,4.79972982406616,0.0,0.131094351410866,73.0,0.0,6.45046854019165,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,1.90450417995453,1.0,0.0,657.010009765625,0.0,0.0,6.0,0.0,0.0,7.28445720672607,0.0,9.35998821258545,0.0,0.0,3.49578189849854,8.16618537902832,0.0,0.0,4.72601795196533,4.16992521286011,0.5,0.0,13.498556137085,5.0,2.0,0.985945522785187,7.707106590271,5.0,0.0,6.16618537902832,1.3668464422226,3.70710682868958,0.0,0.0,42.0,9.49855613708496,0.0,5.29809713363647,0.0,0.0,0.0,1.0,1.06066012382507,0.0251940470188856,0.0,0.0,1.5909903049469,-0.00602218974381685,9.0,0.0,0.0,-0.00643761642277241,2.31952667236328,0.0,2.61113691329956,493.097991943359,0.0,0.0,0.0,8.0,-0.000122557787108235,0.5,1.0,0.0,0.0,0.557677507400513,513.050903320312,3.29876971244812,0.0,0.0,-1.46594538819045e-05,0.0,0.0,0.0,0.0,3.12132024765015,0.0,2.5,0.0,88.0,0.0,0.0,673.202880859375,1.06066012382507,0.70710676908493,0.0,0.0,352.305419921875,2.0,0.0,3.5355339050293,0.0,5.77350282669067,373.756896972656,1.0,0.0,0.0,26.0200004577637,2.65165042877197,0.0,0.0,0.9112309217453,0.0,0.0,52.0,0.0,2.78838777542114,0.0,0.0,0.0,1.0 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.838514804840088,3.0,0.0240562614053488,369.0,,0.0,10.0,0.0721687823534012,0.0,6.23205089569092,,9.0,0.0,1.65096366405487,3.23803377151489,9.0,0.0,5.85380077362061,2.58771324157715,4.16992521286011,0.0,3.0,12.0,3.0,0.0,1.66241073608398,6.85337114334106,3.0,0.0,10.0,0.891346037387848,4.19837713241577,,0.0680413842201233,42.0,4.0,0.562731385231018,3.87279200553894,0.0,,0.186004236340523,0.666666686534882,2.86036610603333,0.0,0.20412415266037,0.0240562614053488,1.81676292419434,0.0,7.11111116409302,1.33160018920898,,0.0,2.72222232818604,0.0,0.455341815948486,487.7451171875,0.0,0.0,0.504473328590393,1.70414197444916,0.0,0.400000005960464,3.0,,0.0,0.0,525.672973632812,0.766309440135956,0.0,0.0,0.0,0.0680413842201233,0.0,0.0833333358168602,0.0,0.760079681873322,1.65096366405487,3.47938084602356,0.0,84.0,,0.0,663.194458007812,1.47827804088593,0.0,0.0,4.44149208068848,510.820190429688,0.0,,1.55802857875824,0.16666667163372,0.0,182.159240722656,0.0,,3.0,0.0,2.07593297958374,0.0,,0.790402293205261,0.0,0.0,67.0,0.0,0.711787641048431,0.0,0.0,,0.0 -InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,,1.0,0.0277777779847383,439.010009765625,,0.0,10.0,0.0416666679084301,0.0,6.51650762557983,,10.3599882125854,0.0,4.32963848114014,3.63202738761902,10.3323707580566,0.0,5.67623996734619,2.39980983734131,4.32192802429199,0.0,2.0,12.498556137085,3.0,0.0,1.39897406101227,7.39734125137329,2.0,0.0,10.3323707580566,0.959148287773132,4.8256983757019,,0.0833333358168602,44.0,7.33237028121948,0.535475373268127,3.92647814750671,0.0,,0.255924791097641,1.0,2.7419216632843,0.0623462572693825,0.142258897423744,0.0706728920340538,2.23016285896301,-0.03105828166008,8.10000038146973,1.4678041934967,,-0.0051124426536262,4.0,0.0,0.25,519.255737304688,0.0,0.0,0.788948774337769,2.65088748931885,0.00400028889998794,0.5,5.0,,,0.0,551.062561035156,0.16666667163372,0.0,0.0,0.000925129861570895,0.260110020637512,0.0,0.0,0.0,0.492799282073975,0.5,3.11784672737122,0.0,124.0,,0.0,654.420471191406,0.777317047119141,0.0,0.0,1.54438960552216,529.602111816406,0.0,,1.21420383453369,0.0,0.0,322.82080078125,1.0,,4.0,12.0299997329712,1.30219197273254,0.0,,0.328263133764267,,0.0,92.0,0.0,0.43341326713562,0.0,,,0.0 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0719958618283272,0.0,0.0,305.010009765625,0.0,0.0,6.0,0.0,0.0,5.2232346534729,0.0,8.77446937561035,0.0,3.14734530448914,2.95090413093567,7.33209180831909,0.0,2.55577230453491,1.82469296455383,4.0,0.0,0.0,7.66418409347534,1.0,0.0,1.02350127696991,6.40577745437622,1.0,0.0,6.66418409347534,0.480806648731232,3.80806040763855,0.0,0.0,28.0,4.33209180831909,0.252274721860886,2.65564846992493,1.0,0.0,0.0589255653321743,1.0,1.74740028381348,0.0947911664843559,0.0,0.0,0.75670999288559,-0.0441078767180443,8.0,0.492799282073975,0.0,-0.00416907155886292,5.14285707473755,0.0,0.0912870913743973,290.268768310547,0.0,0.0,0.144337564706802,5.0,0.000961047306191176,0.5,4.0,0.0,0.0,0.0,275.775817871094,0.16666667163372,0.0,0.0,-7.76457018218935e-05,0.0,0.0,0.0,0.0,0.288675129413605,0.0,3.13459134101868,0.0,76.0,0.0,0.0,262.779266357422,0.492799282073975,0.0,0.0,0.70710676908493,206.448318481445,0.0,0.0,0.348461717367172,0.0,0.0,133.453216552734,3.0,0.0,0.0,20.2299995422363,0.288675129413605,0.0,0.0,0.117254346609116,0.0,0.0,63.0,0.0,0.082911342382431,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.307125389575958,0.0,0.0,328.019989013672,1.0,0.0,8.0,0.0,0.0,6.10095357894897,0.0,10.5489377975464,0.0,0.0,2.9022045135498,8.99627590179443,2.0,0.0,2.23439359664917,4.16992521286011,0.0,0.0,12.1028366088867,3.0,0.0,0.691202044487,7.43915748596191,3.0,0.0,9.66045951843262,0.314668416976929,4.03658103942871,0.0,0.0,36.0,6.66418409347534,0.201184466481209,3.85084986686707,1.0,1.0,0.0,0.666666686534882,1.98126077651978,0.263841599225998,0.0,0.0,1.0157356262207,-0.178885534405708,9.0,0.544331073760986,0.0,0.0834374949336052,3.92000007629395,0.0,0.454145610332489,343.741729736328,0.0,0.0,0.0,4.5,-0.0292562339454889,0.400000005960464,1.0,0.0,0.0,0.0,339.413970947266,1.62865054607391,0.0,0.0,-0.00972561351954937,0.0,0.0,0.0294627826660872,0.5,0.977283895015717,1.65096366405487,0.0,0.0,96.0,0.0,0.0,378.554138183594,1.41222512722015,0.0,0.0,5.60793161392212,287.789184570312,0.0,0.0,1.05219888687134,0.235702261328697,0.0,209.351364135742,0.0,0.0,0.0,26.2999992370605,1.36082768440247,0.0,0.0,0.357374399900436,0.0,0.0,63.0,1.0,0.237883880734444,2.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0416666679084301,0.0,0.0,214.020004272461,1.0,0.0,4.0,0.0,0.0,4.73071002960205,0.0,8.54893779754639,0.0,1.0,2.40403032302856,6.99627590179443,1.0,0.816496610641479,1.34004330635071,3.80735492706299,0.0,0.0,7.77074480056763,3.0,0.0,0.509449362754822,5.69867038726807,2.0,0.0,4.66418409347534,0.245790809392929,3.27005553245544,0.0,0.0,24.0,3.33209204673767,0.143728733062744,2.53607535362244,0.0,1.0,0.0,0.666666686534882,1.13502776622772,0.270854920148849,0.0,0.0,0.61237245798111,-0.165354937314987,7.0,0.40824830532074,0.0,0.0505950078368187,4.16666650772095,0.0,0.0833333358168602,192.582672119141,0.0,0.0,0.0,6.0,-0.0157460998743773,0.400000005960464,1.0,0.0,0.0,0.0,174.898086547852,0.200000002980232,0.0,0.0,-0.00447178957983851,0.0,0.0,0.0,0.5,0.40824830532074,0.0,1.80720400810242,0.0,52.0,0.0,0.0,160.859359741211,0.288675129413605,0.0,0.0,1.0,110.370445251465,0.0,0.0,0.20412415266037,0.0,0.0,76.2125625610352,2.0,0.0,0.0,26.2999992370605,0.20412415266037,0.0,0.0,0.0589255653321743,0.0,0.0,47.0,0.0,0.0416666679084301,1.0,0.0,0.0,0.0 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,1.0,0.0,294.010009765625,0.0,0.0,4.0,0.0,0.0,4.73205089569092,0.0,6.35998821258545,0.0,0.0,2.39871740341187,5.16618537902832,0.0,0.0,2.10313367843628,3.58496260643005,0.0,0.0,6.33237028121948,3.0,0.0,1.05156683921814,5.154700756073,3.0,0.0,4.33237028121948,0.0,2.64273452758789,0.0,0.0,22.0,0.0,0.0,2.48803377151489,2.0,0.0,0.0,0.5,1.33333337306976,0.0269859880208969,0.0,0.0,0.0,-0.00865465402603149,6.0,0.0,0.0,-0.00449029682204127,2.22222232818604,0.0,0.52578341960907,239.745712280273,0.0,0.0,0.0,3.0,-0.000348042667610571,0.333333343267441,1.0,0.0,0.0,0.0,225.758651733398,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.19245009124279,0.0,0.666666686534882,1.0,0.0,0.0,29.0,0.0,0.0,232.482452392578,1.33333337306976,0.0,0.0,4.24264049530029,126.55876159668,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.910683631896973,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,1.0
\ No newline at end of file +SMILES,fragC,khs.dsCH,TopoPSA,ATSc1,ATSm1,ATSc2,C2SP3,ATSp5,ATSc3,ATSm2,ATSc4 +InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,404.070007324219,0.0,98.4199981689453,0.624876856803894,22.0068016052246,-0.330592721700668,4.0,967.086853027344,0.211008235812187,20.2656688690186,-0.146659672260284 +InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,779.02001953125,0.0,20.3099994659424,0.191888898611069,15.1344566345215,-0.121978618204594,4.0,832.702331542969,0.0604772008955479,14.8306474685669,-0.0300540383905172 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,88.0299987792969,0.0,33.1199989318848,0.187081158161163,16.8472099304199,-0.0982278883457184,3.0,75.506477355957,0.0126126389950514,10.6161994934082,0.0218612607568502 +InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,351.010009765625,1.0,12.0299997329712,0.0652717351913452,10.3599882125854,-0.0385538749396801,6.0,289.747436523438,0.00263515952974558,10.3323707580566,0.00362430140376091 +InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,200.009994506836,0.0,20.2299995422363,0.0754449218511581,8.77446937561035,-0.0237379856407642,5.0,75.1603927612305,-0.0129380654543638,8.33209228515625,-0.00100556667894125 +InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,914.010009765625,0.0,20.2299995422363,0.0834003686904907,11.7744693756104,-0.0336307436227798,8.0,308.383331298828,-0.00744553282856941,10.3320922851562,-0.000603174732532352 +InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,179.050003051758,0.0,92.0699996948242,0.187772318720818,14.0433835983276,0.00578310946002603,6.0,293.870300292969,-0.0449167415499687,12.7713947296143,-0.0886714607477188 +InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,271.019989013672,0.0,43.0900001525879,0.147710368037224,11.1344566345215,-0.0307433605194092,5.0,284.541778564453,-0.0294805485755205,10.4982776641846,8.49978096084669e-05 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,1027.08996582031,0.0,138.259994506836,0.866661727428436,41.552734375,-0.566419005393982,2.0,1433.15270996094,0.359758257865906,38.9669189453125,-0.214574784040451 +InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,8.05000019073486,0.0,25.7800006866455,0.226065590977669,138.494247436523,-0.172798112034798,0.0,105.904350280762,0.0812896341085434,25.622766494751,-0.0416566878557205 +InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,1140.01000976562,0.0,17.0699996948242,0.121041655540466,13.7744693756104,-0.0234891343861818,9.0,422.221496582031,-0.0351925380527973,12.3320922851562,-0.00172985868994147 +InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,2104.07006835938,0.0,135.020004272461,0.323518097400665,34.9456062316895,-0.224597156047821,14.0,662.45751953125,0.0631789118051529,34.5579681396484,-0.000317534140776843 +InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,176.009994506836,0.0,20.2299995422363,0.0834003686904907,5.77446889877319,-0.0336307398974895,2.0,18.4910640716553,-0.00744548672810197,4.33209180831909,-0.000602977932430804 +InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,2716.01000976562,1.0,20.2299995422363,0.0759923309087753,21.7744693756104,-0.0219053737819195,7.0,2788.46508789062,-0.0146848103031516,22.3320922851562,0.00042645403300412 +InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,535.02001953125,0.0,26.2999992370605,0.270854264497757,11.5489377975464,-0.165358111262321,4.0,217.366500854492,0.0505840219557285,9.99627590179443,-0.0157026406377554 +InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,124.01000213623,1.0,17.0699996948242,0.132066667079926,5.77446889877319,-0.0442660227417946,2.0,16.088550567627,-0.0192874670028687,4.33209180831909,-0.0023360603954643 +InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,157.039993286133,1.0,17.0699996948242,0.384888261556625,17.2806015014648,-0.206662490963936,4.0,327.374328613281,0.0408621728420258,14.077446937561,0.0276095736771822 +InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,366.029998779297,0.0,9.22999954223633,0.330832868814468,18.7785568237305,-0.114605247974396,12.0,596.886108398438,-0.0264944415539503,17.8277549743652,-0.0290279928594828 +InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,689.070007324219,0.0,115.069999694824,0.50348836183548,27.36008644104,-0.267260909080505,5.0,453.390502929688,0.0627587363123894,26.501443862915,-0.0235917773097754 +InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,444.0,0.0,0.0,0.0,12.0,0.0,8.0,738.217590332031,0.0,14.0,0.0 +InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,184.009994506836,0.0,13.1400003433228,0.163348972797394,9.77446937561035,-0.0787805616855621,6.0,157.593872070312,-0.00726826256141067,10.6641836166382,0.00396911660209298 +InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,657.010009765625,0.0,26.0200004577637,0.0296331718564034,9.35998821258545,-0.0120891109108925,6.0,210.947860717773,-0.00252518872730434,8.16618537902832,-0.000196016044355929 +InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,157.050003051758,1.0,83.120002746582,0.280311107635498,15.4578638076782,-0.0377081260085106,5.0,384.719879150391,0.0139756668359041,13.9373016357422,-0.0460823364555836 +InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,154.009994506836,0.0,26.0200004577637,0.0269772820174694,7.35998821258545,-0.00865923427045345,6.0,34.5240516662598,-0.00447217142209411,7.16618537902832,-0.000343292398611084 +InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,282.0,2.0,0.0,0.00297404243610799,7.0,0.00018538095173426,3.0,0.0,-0.00139288359787315,8.0,-0.000279518630122766 +InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,520.030029296875,0.0,24.3899993896484,0.149913445115089,21.4327297210693,-0.0812104940414429,6.0,502.116668701172,-0.00811877008527517,13.664740562439,0.0126525918021798 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,779.049987792969,0.0,52.5699996948242,0.38096958398819,59.5270042419434,-0.254723221063614,4.0,1074.53637695312,0.146929457783699,21.1477851867676,-0.106204174458981 +InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,394.010009765625,0.0,20.2299995422363,0.0750824213027954,10.7744693756104,-0.0243325233459473,3.0,262.988006591797,-0.0111731989309192,10.3320922851562,-0.00199913000687957 +InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,233.009994506836,0.0,26.0200004577637,0.0269772820174694,8.35998821258545,-0.0086592398583889,5.0,85.6713714599609,-0.00447222637012601,8.16618537902832,-0.000343370105838403 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,0.0,111.870002746582,0.227711036801338,17.592321395874,0.0267421994358301,6.0,394.561065673828,-0.0448130033910275,15.8783264160156,-0.0838271901011467 +InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,652.010009765625,0.0,20.2299995422363,0.0754449218511581,12.7744693756104,-0.0237379856407642,6.0,539.443115234375,-0.0129380654543638,12.3320922851562,-0.00100556970573962 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,19.0400009155273,0.0,0.0,0.20918470621109,36.8510131835938,-0.0697282329201698,0.0,0.0,-0.104592353105545,12.8069496154785,0.0697282329201698 +InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,106.040000915527,0.0,26.0200004577637,0.173531606793404,33.4982490539551,-0.0163367930799723,6.0,324.748901367188,-0.0884149819612503,16.0213966369629,-0.00515924394130707 +InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,328.019989013672,1.0,34.1399993896484,0.242767244577408,14.5489377975464,-0.0599709786474705,4.0,759.052734375,-0.00867341179400682,14.6641836166382,-0.0266432091593742 +InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,124.059997558594,0.0,91.6399993896484,0.131192788481712,15.8178520202637,0.017369456589222,6.0,282.708404541016,-0.0254394002258778,14.5462341308594,7.89133046055213e-05 +InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,660.070007324219,0.0,82.1399993896484,0.890281796455383,21.0068016052246,-0.734475255012512,0.0,803.0888671875,0.798027396202087,18.4873828887939,-1.23931050300598 +InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,652.02001953125,0.0,17.0699996948242,0.156807482242584,56.0325584411621,-0.028880937024951,3.0,387.035797119141,-0.0642595514655113,18.9847679138184,0.0177376549690962 +InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,512.039978027344,0.0,40.4599990844727,0.231458872556686,33.9744453430176,-0.0681570693850517,11.0,1218.66540527344,-0.00966802425682545,22.5676593780518,0.00286167883314192 +InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,751.010009765625,0.0,20.2299995422363,0.0834003686904907,10.7744693756104,-0.0336307436227798,7.0,251.611511230469,-0.00744553282856941,9.33209228515625,-0.000603174732532352 +InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,328.019989013672,1.0,26.2999992370605,0.272491365671158,10.5489377975464,-0.18455383181572,0.0,179.935165405273,0.077339380979538,8.99627590179443,-0.0248608682304621 +InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,674.010009765625,0.0,17.0699996948242,0.118140250444412,11.7744693756104,-0.0253007356077433,3.0,112.637977600098,-0.0258152820169926,12.3320922851562,-0.00740462262183428 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,146.039993286133,1.0,62.8899993896484,0.196337163448334,13.6833953857422,-0.0373060740530491,5.0,244.188049316406,-0.0308825224637985,12.6052093505859,0.0028514452278614 +InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,166.029998779297,0.0,44.0800018310547,0.120949521660805,54.3925476074219,-0.0525766164064407,5.0,346.881408691406,0.00954244844615459,16.1509532928467,0.00168076355475932 +InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,176.020004272461,0.0,52.0400009155273,0.0633089244365692,5.71997594833374,-0.0145403733476996,1.0,0.0,-0.031295120716095,4.33237028121948,0.01418103184551 +InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,366.029998779297,0.0,29.9599990844727,0.212598398327827,59.3925476074219,-0.062133327126503,7.0,922.181335449219,-0.0262053851038218,22.317138671875,-0.0441471897065639 +InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,113.019996643066,0.0,20.2299995422363,0.126828342676163,16.4872226715088,-0.0265416540205479,6.0,74.1790618896484,-0.0606669150292873,10.2838296890259,0.0247080679982901 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,1384.0400390625,0.0,52.5999984741211,0.536539912223816,23.0978755950928,-0.324921071529388,8.0,1276.85510253906,0.174015462398529,21.9925518035889,-0.0762209370732307 +InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,4.03999996185303,0.0,38.3800010681152,0.00289858062751591,7.74374914169312,-0.00120552268344909,0.0,0.0,-0.000243767673964612,2.71997618675232,0.0 +InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,566.010009765625,0.0,3.24000000953674,0.0899687558412552,11.3599882125854,-0.0506680272519588,6.0,477.829650878906,-0.00511300191283226,11.498556137085,0.00875420309603214 +InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,985.039978027344,2.0,52.5999984741211,0.547123789787292,19.0978755950928,-0.360617637634277,4.0,552.829406738281,0.186753869056702,16.9925518035889,-0.0341979824006557 +InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,88.0299987792969,0.0,33.1199989318848,0.198529660701752,16.8472099304199,-0.0806084275245667,3.0,69.921630859375,-0.0610317252576351,10.6161994934082,0.0654327645897865 +InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,1582.01000976562,0.0,26.0200004577637,0.0296331718564034,14.3599882125854,-0.0120891109108925,11.0,498.20947265625,-0.00252518872730434,13.1661853790283,-0.000196016044355929 +InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,373.049987792969,0.0,81.0699996948242,0.269734919071198,16.0433826446533,-0.0573972910642624,6.0,511.282897949219,-0.0400949828326702,15.1034860610962,-0.0959697291254997 +InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,1344.0400390625,4.0,38.7700004577637,0.541386127471924,23.6833953857422,-0.390207439661026,8.0,1232.630859375,0.15945890545845,25.1590156555176,-0.0404978170990944 +InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,1365.01000976562,0.0,12.0299997329712,0.0639917030930519,13.3599882125854,-0.0352888740599155,8.0,432.689544677734,-7.01408644090407e-05,12.3323707580566,0.00270004174672067 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,124.040000915527,0.0,23.7900009155273,0.349306643009186,16.8661212921143,-0.176426112651825,4.0,325.811096191406,0.0404129661619663,13.9115409851074,0.0275987070053816 +InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,80.0199966430664,0.0,26.2999992370605,0.279182076454163,6.54893827438354,-0.17918872833252,0.0,0.0,0.0687391087412834,4.99627590179443,-0.0291414204984903 +InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,195.0,0.0,0.0,0.00322314188815653,6.0,-0.000661304569803178,0.0,0.0,-0.00161157094407827,5.0,0.000661304569803178 +InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,0.0,44.0200004577637,0.200350314378738,233.41178894043,-0.0298891365528107,5.0,752.445556640625,-0.0506889298558235,30.6301174163818,0.0202287714928389 +InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,80.0199966430664,0.0,0.0,0.0941488593816757,20.4255065917969,-0.0215894691646099,1.0,0.0,-0.0465281717479229,7.90347480773926,0.0210432112216949 +InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,114.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,6.0,0.0 +InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,412.010009765625,0.0,20.2299995422363,0.094791166484356,9.77446937561035,-0.0441078767180443,5.0,188.75129699707,-0.00416907155886292,8.33209228515625,0.000961046782322228 +InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,385.010009765625,1.0,17.0699996948242,0.130903840065002,8.77446937561035,-0.0452871806919575,1.0,115.820037841797,-0.0154798505827785,7.33209180831909,-0.00441589532420039 +InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,373.040008544922,1.0,55.7599983215332,0.569504976272583,16.0978755950928,-0.21348075568676,5.0,591.192504882812,-0.00588900409638882,14.9925518035889,-0.353058606386185 +InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,184.020004272461,0.0,20.2299995422363,0.115807622671127,17.4872226715088,-0.0340365767478943,5.0,164.402740478516,-0.00624568201601505,11.2838296890259,-0.00392936496064067 +InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.05000019073486,0.0,0.0,0.249357908964157,45.5637664794922,-0.0902454033493996,0.0,0.0,-0.121731474995613,15.7586870193481,0.0872979238629341 +InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,385.019989013672,0.0,6.48000001907349,0.193961963057518,8.7199764251709,-0.121226221323013,0.0,0.0,-0.096980981528759,9.99711132049561,0.121226221323013 +InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,466.029998779297,0.0,49.689998626709,0.3113794028759,17.3234062194824,-0.109300218522549,12.0,640.563598632812,-0.0246657505631447,17.3283672332764,-0.0260392632335424 +InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,619.0,0.0,0.0,0.0,11.0,0.0,9.0,363.178253173828,0.0,11.0,0.0 +InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,199.029998779297,0.0,64.3099975585938,0.17640009522438,11.9089260101318,-0.0547796674072742,5.0,269.640167236328,0.00393019709736109,10.8303689956665,-0.0928781479597092 +InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,195.009994506836,0.0,17.0699996948242,0.120105996727943,6.77446889877319,-0.0240783374756575,0.0,0.0,-0.0323649272322655,5.33209180831909,-0.00360973225906491 +InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,721.02001953125,0.0,36.2799987792969,0.0855067819356918,22.9022216796875,-0.000431486434536055,10.0,1124.48022460938,-0.0375295095145702,22.8959693908691,-0.00435106921941042 +InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,657.010009765625,0.0,26.0200004577637,0.0270459596067667,9.35998821258545,-0.008552186191082,6.0,218.594940185547,-0.00479573383927345,8.16618537902832,-0.000169157283380628 +InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,305.019989013672,0.0,9.22999954223633,0.201386258006096,52.0325584411621,-0.0879903137683868,4.0,144.529846191406,-0.0628165900707245,14.3168592453003,0.0685847923159599 +InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,34.0400009155273,0.0,20.2299995422363,0.392981857061386,11.2806015014648,-0.152863025665283,0.0,0.0,-0.149634882807732,7.07744741439819,0.106006979942322 +InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,652.010009765625,0.0,20.2299995422363,0.0705168694257736,12.7744693756104,-0.0162840001285076,7.0,446.368988037109,-0.0185532737523317,12.3320922851562,-0.000406778097385541 +InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,124.029998779297,0.0,40.4599990844727,0.209925621747971,18.2616920471191,-0.0373336896300316,6.0,149.743728637695,-0.0668828785419464,11.6159210205078,-0.01179139316082 +InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,195.0,4.0,0.0,0.00322314188815653,6.0,-0.0013001092011109,0.0,66.7220077514648,-4.49999570264481e-05,5.0,0.00037234285264276 +InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,69.0100021362305,1.0,20.2299995422363,0.0901474505662918,4.77446889877319,-0.0430506281554699,0.0,0.0,-0.00249569374136627,3.33209204673767,0.000472597486805171 +InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,52.0499992370605,0.0,55.0900001525879,0.348145604133606,25.8111476898193,-0.178059175610542,8.0,,0.0212811324745417,27.8375396728516,-0.130712732672691 +InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,694.02001953125,0.0,23.4699993133545,0.182133629918098,11.1344566345215,-0.0790947452187538,2.0,375.974487304688,-0.0810563489794731,9.83064746856689,0.094440884888172 +InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,515.010009765625,0.0,9.22999954223633,0.163162767887115,11.7744693756104,-0.0800573453307152,8.0,316.722625732422,-0.0142800267785788,11.6641836166382,0.00957489665597677 +InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,229.039993286133,1.0,46.5299987792969,0.428427517414093,57.5814971923828,-0.149694293737411,5.0,562.1337890625,-0.0997314155101776,18.9810428619385,0.0941215753555298 +InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,659.030029296875,1.0,40.5400009155273,0.305099993944168,15.9089260101318,-0.10069166123867,5.0,775.893371582031,-0.0194314923137426,15.1627397537231,-0.12266031652689 +InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,374.019989013672,0.0,43.0900001525879,0.146071866154671,12.1344566345215,-0.0327831618487835,6.0,362.955688476562,-0.0297634247690439,11.4982776641846,0.00290109985508025 +InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,351.019989013672,0.0,33.1199989318848,0.147497490048409,11.1344566345215,-0.0688171908259392,4.0,252.626541137695,-0.00546966586261988,10.6644620895386,0.00732237473130226 +InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,990.039978027344,0.0,52.5999984741211,0.55776059627533,21.0978755950928,-0.29723384976387,6.0,1121.29919433594,0.117549858987331,19.9925518035889,-0.347718626260757 +InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,535.02001953125,0.0,26.2999992370605,0.268475741147995,11.5489377975464,-0.166817396879196,4.0,241.074554443359,0.0585951693356037,9.99627590179443,-0.0217748712748289 +InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,310.019989013672,0.0,18.4599990844727,0.341361343860626,11.5489377975464,-0.187854304909706,6.0,221.301391601562,0.011730239726603,11.3283681869507,-0.00762413209304214 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,37.0099983215332,0.0,20.2299995422363,0.110649704933167,4.77446889877319,-0.0633222535252571,0.0,0.0,0.00563787436112761,3.33209204673767,0.00235952413640916 +InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,628.02001953125,1.0,20.3099994659424,0.220950543880463,14.1344566345215,-0.0952577963471413,5.0,641.571044921875,-0.0174894165247679,13.8306474685669,0.0099668251350522 +InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,2454.02001953125,1.0,37.2999992370605,0.196543991565704,23.5489387512207,-0.0988880395889282,7.0,3376.17309570312,0.0151889445260167,24.6641845703125,-0.00609705271199346 +InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,271.010009765625,1.0,0.0,0.0452393852174282,17.7127532958984,-0.0181642025709152,4.0,358.430084228516,-0.00253874761983752,11.9517374038696,0.00113043701276183 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,10.0200004577637,0.0,0.0,0.104592353105545,18.4255065917969,-0.0697282329201698,0.0,0.0,0.0174320582300425,5.90347480773926,0.0 +InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,352.010009765625,0.0,12.8900003433228,0.0639991909265518,12.3599882125854,-0.0352284945547581,7.0,543.244445800781,0.000512824684847146,13.3323707580566,0.00273613049648702 +InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,814.030029296875,0.0,41.8199996948242,0.297865867614746,16.9089260101318,-0.271272033452988,5.0,778.371337890625,0.211214855313301,16.3286457061768,-0.0962623730301857 +InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,466.049987792969,0.0,60.3400001525879,0.27609857916832,23.3966674804688,-0.190509706735611,5.0,1193.07055664062,0.145308494567871,25.5607891082764,-0.125675484538078 +InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,218.059997558594,0.0,72.120002746582,0.391518086194992,25.170618057251,-0.158024147152901,5.0,703.240417480469,0.115340352058411,18.2211303710938,-0.159094378352165 +InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,135.029998779297,0.0,49.810001373291,0.170343860983849,18.4327297210693,-0.0217746645212173,5.0,278.683288574219,-0.0157693233340979,12.2841081619263,-0.054708618670702 +InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,37.0200004577637,0.0,0.0,0.0995760634541512,19.4255065917969,-0.0248940158635378,0.0,0.0,-0.0497880317270756,6.90347480773926,0.0248940158635378 +InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,106.029998779297,1.0,17.0699996948242,0.270937412977219,19.9892673492432,-0.0516311824321747,5.0,247.103988647461,-0.00291980430483818,12.8656148910522,-0.205329179763794 +InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,779.039978027344,0.0,52.5999984741211,0.536981642246246,17.0978755950928,-0.333402872085571,4.0,435.421325683594,0.119543395936489,14.9925518035889,-0.0290765035897493 +InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,229.029998779297,0.0,50.0900001525879,0.370030730962753,13.9089260101318,-0.198395818471909,4.0,382.135833740234,0.0694977566599846,13.1624612808228,-0.033412653952837 +InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,385.010009765625,0.0,20.2299995422363,0.0752639174461365,8.77446937561035,-0.0240267813205719,5.0,34.421516418457,-0.011879407800734,9.33209228515625,-0.0016848286613822 +InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,504.029998779297,0.0,41.2900009155273,0.19924034178257,10.079963684082,-0.104994580149651,0.0,209.217834472656,-0.105872131884098,9.99711132049561,0.154904410243034 +InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,569.039978027344,0.0,72.5500030517578,0.374904334545135,19.6833953857422,-0.165715828537941,11.0,934.036437988281,0.0600268132984638,19.4945526123047,-0.177839636802673 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,1138.0400390625,0.0,29.5400009155273,0.439872741699219,27.6216793060303,-0.283845722675323,6.0,1867.35388183594,0.101935885846615,21.446569442749,-0.0707943215966225 +InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,88.0100021362305,0.0,0.0,0.0292397048324347,47.2580909729004,-0.0119639169424772,1.0,0.0,-0.00245509226806462,8.65267562866211,-0.00020084239076823 +InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,428.019989013672,0.0,23.4699993133545,0.183996796607971,9.13445663452148,-0.0877182856202126,0.0,148.105316162109,-0.0672216787934303,7.83064794540405,0.094958208501339 +InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,166.020004272461,0.0,32.5900001525879,0.0238622296601534,7.13445711135864,0.00603731954470277,1.0,19.2929401397705,-0.0113967172801495,5.719651222229,-0.00616778479889035 +InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,443.010009765625,0.0,17.0699996948242,0.11795587092638,14.7744693756104,-0.0253583323210478,10.0,766.976013183594,-0.0264648534357548,15.3320922851562,-0.00696021039038897 +InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,814.039978027344,0.0,45.3400001525879,0.403521358966827,22.9738216400146,-0.311561793088913,5.0,650.064086914062,0.217725947499275,24.5487785339355,-0.116869740188122 +InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,394.010009765625,0.0,20.2299995422363,0.0754449218511581,10.7744693756104,-0.0237379856407642,7.0,267.409027099609,-0.0129380654543638,10.3320922851562,-0.00100556772667915 +InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,124.019996643066,1.0,17.0699996948242,0.170918583869934,17.4872226715088,-0.0573137700557709,5.0,154.834548950195,-0.016632117331028,11.2838296890259,0.00878390669822693 +InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,259.010009765625,0.0,9.22999954223633,0.168171614408493,6.77446889877319,-0.0867317318916321,0.0,0.0,-0.0128095149993896,5.66418409347534,0.0154554387554526 +InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,184.029998779297,0.0,0.0,0.130238905549049,127.711402893066,-0.101551689207554,3.0,74.2046737670898,0.0528423488140106,10.4502935409546,-0.0143275251612067 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,146.039993286133,1.0,62.8899993896484,0.203106626868248,13.6833953857422,-0.0213904473930597,5.0,303.690582275391,-0.00774418050423265,12.6052093505859,-0.071454718708992 +InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,149.009994506836,0.0,9.22999954223633,0.168022021651268,5.77446889877319,-0.0895852074027061,2.0,0.0,0.00557419145479798,5.66418409347534,0.0 +InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,674.010009765625,0.0,20.2299995422363,0.125168293714523,11.7744693756104,-0.0677591934800148,6.0,289.339080810547,-0.0168351531028748,10.3320922851562,0.0368786603212357 +InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,124.050003051758,1.0,62.8899993896484,0.2425357401371,22.3961486816406,-0.03404526039958,5.0,399.850280761719,-0.00421808147802949,15.5569467544556,-0.042327705770731 +InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,790.010009765625,0.0,26.0200004577637,0.0250725504010916,11.3599882125854,-0.00619121035560966,6.0,374.199279785156,-0.00590305589139462,13.1661853790283,-0.000406366802053526 +InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,205.009994506836,0.0,26.0200004577637,0.0296331718564034,5.35998821258545,-0.0120891099795699,2.0,22.8305397033691,-0.0025251773186028,4.16618537902832,-0.000195963642909192 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,26.0200004577637,0.0672009140253067,16.0727424621582,-0.0198609493672848,6.0,91.2741775512695,-0.00337254512123764,10.1179227828979,-0.00221526832319796 +InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,639.02001953125,0.0,50.5999984741211,0.0553007423877716,22.2555065155029,-0.0291747413575649,2.0,423.092407226562,-0.0144477123394608,15.6791410446167,0.0287320986390114 +InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,233.009994506836,0.0,12.8900003433228,0.0622906982898712,8.35998821258545,-0.0310906525701284,5.0,113.167167663574,-0.00411734310910106,8.33237075805664,0.00357204163447022 +InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,192.050003051758,0.0,88.9100036621094,0.210523203015327,15.0433835983276,-0.0538405850529671,5.0,347.128112792969,-0.0185545794665813,13.7713947296143,0.00524863880127668 +InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,744.010009765625,0.0,20.2299995422363,0.0752628296613693,13.7744693756104,-0.0240395702421665,10.0,736.548522949219,-0.0120746847242117,14.3320922851562,-0.00144939380697906 +InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,51.0200004577637,0.0,28.2399997711182,0.0575945116579533,55.3858451843262,-0.0193895921111107,2.0,0.0,-0.0199024472385645,14.9922456741333,0.0104947844520211 +InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,783.010009765625,0.0,12.8900003433228,0.0604903548955917,18.3599872589111,-0.0270533934235573,15.0,1417.9599609375,-0.00781500805169344,20.3323707580566,0.00321235531009734 +InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,790.010009765625,0.0,17.0699996948242,0.121041655540466,11.7744693756104,-0.0234891343861818,7.0,306.642181396484,-0.0351925380527973,10.3320922851562,-0.00172985868994147 +InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,30.0100002288818,1.0,17.0699996948242,0.133489936590195,3.77446913719177,-0.0432371459901333,0.0,0.0,-0.0235078223049641,2.33209204673767,0.0 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,59.0499992370605,0.0,20.2299995422363,0.283213078975677,42.6254844665527,-0.0156864617019892,6.0,508.041900634766,-0.129288241267204,19.1390419006348,-0.0498832538723946 +InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,751.039978027344,0.0,45.060001373291,0.391830176115036,17.268913269043,-0.332147359848022,5.0,839.272521972656,0.22700223326683,16.8272018432617,-0.10746918618679 +InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,157.050003051758,0.0,87.4899978637695,0.474816203117371,15.4578638076782,-0.211943745613098,5.0,383.930541992188,-0.147509694099426,13.660737991333,0.25457775592804 +InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,1810.05004882812,0.0,40.1599998474121,0.763079643249512,21.4578647613525,-0.528468549251556,0.0,1034.62365722656,0.049226138740778,20.1552925109863,0.381618171930313 +InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,231.070007324219,1.0,92.3499984741211,0.518034517765045,62.4904251098633,-0.101764857769012,5.0,1018.21472167969,-0.106670774519444,23.2541599273682,-0.0129044903442264 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,1258.06994628906,0.0,95.370002746582,0.535009741783142,33.8215484619141,-0.466580539941788,2.0,1402.73681640625,0.441913247108459,33.8517189025879,-0.385480850934982 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,247.009994506836,0.0,17.0699996948242,0.119860500097275,7.77446889877319,-0.0240863692015409,5.0,27.6939754486084,-0.0319590643048286,7.33209180831909,-0.00359773938544095 +InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,443.040008544922,0.0,35.5299987792969,0.513232350349426,59.5814971923828,-0.206110909581184,5.0,886.313903808594,-0.0559803135693073,21.3131351470947,-0.0465478040277958 +InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,184.020004272461,0.0,44.0800018310547,0.0934349223971367,10.1344566345215,-0.0463366359472275,5.0,178.080841064453,0.00452922098338604,9.49827766418457,-0.00463691959157586 +InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,1129.0400390625,0.0,52.5999984741211,0.541708528995514,19.0978755950928,-0.319130003452301,6.0,540.671936035156,0.159650325775146,16.9925518035889,-0.0796636641025543 +InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,1594.03002929688,0.0,41.8199996948242,0.319021105766296,20.9089260101318,-0.164131000638008,12.0,1035.12072753906,-0.0493304431438446,20.3286457061768,0.116011403501034 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,80.0100021362305,0.0,20.2299995422363,0.10556672513485,5.77446889877319,-0.028407771140337,1.0,15.4492664337158,-0.0412524342536926,4.33209180831909,0.0137354787439108 +InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,259.010009765625,0.0,20.2299995422363,0.0834003686904907,6.77446889877319,-0.0336307436227798,3.0,50.9433059692383,-0.00744553282856941,5.33209180831909,-0.000603174441494048 +InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,26.0200004577637,0.112605415284634,9.8620319366455,-0.0329058170318604,6.0,62.6226692199707,-0.00777507480233908,8.74797058105469,-0.00401893444359303 +InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,385.019989013672,0.0,21.2600002288818,0.237268537282944,9.13445663452148,-0.104425899684429,2.0,106.41577911377,-0.124974563717842,8.99655437469482,0.101698681712151 +InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,412.010009765625,1.0,17.0699996948242,0.127675086259842,9.77446937561035,-0.0230213887989521,2.0,206.350921630859,-0.0375570096075535,8.33209228515625,-0.0143013447523117 +InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,252.029998779297,0.0,46.5299987792969,0.372097313404083,11.3234071731567,-0.21013705432415,0.0,154.773468017578,0.0149889225140214,9.32836818695068,0.0649631768465042 +InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,214.009994506836,2.0,20.2299995422363,0.0842875465750694,7.77446889877319,-0.0277638174593449,2.0,92.3272857666016,-0.0198554992675781,6.33209180831909,0.00437680585309863 +InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,639.02001953125,0.0,50.5999984741211,0.0532336235046387,22.2555065155029,-0.0292586721479893,2.0,404.331207275391,0.00104014680255204,15.6791410446167,0.00268669822253287 +InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,40.060001373291,1.0,17.0699996948242,0.664516806602478,21.284688949585,-0.0316098853945732,5.0,359.067779541016,-0.17957204580307,16.2410182952881,-0.250661611557007 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,0.0,0.146240457892418,27.1382598876953,-0.109680347144604,0.0,0.0,0.0365601144731045,8.85521221160889,0.0 +InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,2242.02001953125,0.0,37.2999992370605,0.188124299049377,23.5489387512207,-0.0969829186797142,8.0,3210.61547851562,0.0150871789082885,24.6641845703125,-0.0115196984261274 +InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,214.020004272461,0.0,0.0,0.0881138369441032,22.4255065917969,-0.0356913544237614,3.0,125.920036315918,-0.00647038081660867,9.90347480773926,0.00551068084314466 +InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,282.010009765625,0.0,17.0699996948242,0.121041655540466,7.77446889877319,-0.0234891343861818,3.0,89.5338745117188,-0.035192534327507,6.33209180831909,-0.00172984669916332 +InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,439.010009765625,0.0,3.24000000953674,0.0936712920665741,10.3599882125854,-0.0624483674764633,5.0,291.777465820312,0.0101055996492505,10.498556137085,0.00502005685120821 +InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0600004196167,0.0,12.8900003433228,0.316706389188766,49.923755645752,-0.0825137495994568,3.0,552.756958007812,-0.0896635428071022,21.0910568237305,-0.0321434438228607 +InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,868.010009765625,0.0,26.0200004577637,0.0268562994897366,13.3599882125854,-0.00886915065348148,4.0,890.813903808594,-0.00387806561775506,13.1661853790283,-0.00065040320623666 +InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,115.040000915527,0.0,0.0,0.176104232668877,41.8510131835938,-0.0532740764319897,5.0,671.68310546875,0.0304138585925102,18.8069496154785,-0.159005910158157 +InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,289.040008544922,0.0,47.9099998474121,0.173901379108429,17.7927169799805,-0.139572754502296,2.0,241.670928955078,0.125052362680435,11.7826633453369,-0.0976873189210892 +InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,251.029998779297,0.0,56.9099998474121,0.249546319246292,12.4944448471069,-0.0809170082211494,2.0,387.025573730469,-0.00469178892672062,11.8306474685669,-0.118819609284401 +InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,153.020004272461,0.0,0.0,0.0880994349718094,24.4255065917969,-0.0181169770658016,5.0,200.168319702148,-0.0434113033115864,12.9034748077393,0.0181275177747011 +InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,20.2299995422363,0.17809209227562,140.548736572266,-0.0216550268232822,6.0,494.115631103516,-0.0686763674020767,27.2901191711426,-0.0229221675544977 +InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,29.0300006866455,0.0,0.0,0.121291056275368,28.1382598876953,-0.0756512582302094,0.0,0.0,0.0150057300925255,9.85521221160889,0.0 +InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,140.020004272461,0.0,12.8900003433228,0.101571850478649,16.0727424621582,-0.066977858543396,4.0,117.431221008301,0.0229573436081409,10.2841081619263,-0.00236334535293281 +InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.03999996185303,0.0,0.0,0.134521722793579,36.8510131835938,-0.0448405742645264,0.0,0.0,-0.0672608613967896,12.8069496154785,0.0448405742645264 +InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,358.010009765625,0.0,20.2299995422363,0.070335641503334,7.77446889877319,-0.0165177080780268,2.0,29.1795787811279,-0.0177779365330935,6.33209180831909,-0.000879490573424846 +InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,271.0,0.0,0.0,0.0,10.0,0.0,8.0,303.666290283203,0.0,11.0,0.0 +InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,205.009994506836,0.0,12.0299997329712,0.0641189962625504,5.35998821258545,-0.035101056098938,0.0,23.8931541442871,-0.000969520420767367,4.33237028121948,0.00359972799196839 +InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,0.0,44.0200004577637,0.278682798147202,27.559965133667,-0.0307767856866121,5.0,406.621185302734,-0.0865592509508133,15.4017524719238,0.0183054059743881 +InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,140.009994506836,1.0,17.0699996948242,0.130902960896492,8.77446937561035,-0.0452884621918201,5.0,87.0330123901367,-0.0154840322211385,8.33209228515625,-0.00440489780157804 +InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,124.029998779297,0.0,26.0200004577637,0.116955436766148,24.7854957580566,-0.0211897194385529,6.0,192.442184448242,-0.0346855260431767,13.0696601867676,-0.00918141379952431 +InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,61.0099983215332,1.0,23.7900009155273,0.10608883947134,5.35998821258545,-0.0167555343359709,1.0,16.8470191955566,-0.0390853472054005,4.16618537902832,0.00180173292756081 +InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,195.009994506836,1.0,17.0699996948242,0.130912289023399,6.77446889877319,-0.0452584512531757,1.0,18.7549419403076,-0.0154173374176025,5.33209180831909,-0.00464056432247162 +InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,374.040008544922,0.0,52.5999984741211,0.566212594509125,14.0978765487671,-0.290453940629959,1.0,275.556518554688,0.0839902088046074,11.9925518035889,-0.320293962955475 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,282.010009765625,2.0,20.2299995422363,0.0898816660046577,7.77446889877319,-0.0312512777745724,2.0,96.9955673217773,-0.0216246005147696,6.33209180831909,0.00188035704195499 +InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,217.009994506836,0.0,17.0699996948242,0.120088458061218,9.77446937561035,-0.0241301916539669,5.0,181.392028808594,-0.032451655715704,9.33209228515625,-0.00325007876381278 +InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,64.0599975585938,0.0,26.0200004577637,0.566449224948883,19.8702087402344,-0.00503523182123899,6.0,268.025238037109,-0.277685284614563,15.0751104354858,-0.138074457645416 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,127.01000213623,0.0,20.2299995422363,0.0754449218511581,7.77446889877319,-0.023737970739603,6.0,28.9534301757812,-0.0129378978163004,7.33209180831909,-0.00100534723605961 +InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,331.019989013672,1.0,26.2999992370605,0.294651538133621,12.5489377975464,-0.12394306063652,5.0,312.119781494141,-0.0249644182622433,11.9962759017944,0.0196694675832987 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,146.039993286133,0.0,44.0800018310547,0.180708363652229,27.559965133667,-0.0550653375685215,5.0,465.261535644531,0.0128718540072441,15.4017524719238,-0.0866542011499405 +InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,817.070007324219,0.0,99.1100006103516,0.426204115152359,26.9456043243408,-0.297101676464081,5.0,605.080078125,0.0765573084354401,28.0565242767334,-0.0230585914105177 +InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,135.039993286133,0.0,66.0500030517578,0.141451075673103,12.6833953857422,-0.0131359752267599,6.0,167.102127075195,-0.0162784922868013,11.6052093505859,-0.00189536728430539 +InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,1543.0400390625,0.0,52.5999984741211,0.536570012569427,21.0978755950928,-0.333994030952454,8.0,661.895568847656,0.121945731341839,18.9925518035889,-0.032109722495079 +InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,310.010009765625,1.0,20.2299995422363,0.0771749913692474,10.7744693756104,-0.023088525980711,6.0,300.1474609375,-0.00986007321625948,10.3320922851562,-0.0107394913211465 +InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,135.029998779297,1.0,37.2999992370605,0.241023153066635,54.8070297241211,-0.0585552975535393,5.0,294.087585449219,-0.000503496499732137,16.3168601989746,-0.0858933553099632 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,282.010009765625,2.0,20.2299995422363,0.0898816660046577,7.77446889877319,-0.0312512777745724,2.0,96.9955673217773,-0.0216246005147696,6.33209180831909,0.00188035704195499 +InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,13.0200004577637,0.0,23.7900009155273,0.172033786773682,12.0727415084839,-0.0367455296218395,0.0,0.0,-0.0858949795365334,5.11792278289795,0.0366236157715321 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,690.039978027344,0.0,51.0499992370605,0.46699532866478,17.6833953857422,-0.338857740163803,7.0,807.041687011719,0.122897125780582,16.9928302764893,0.0457232184708118 +InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,234.009994506836,0.0,3.24000000953674,0.137965649366379,10.3599882125854,-0.134289294481277,0.0,309.803619384766,0.106705017387867,9.49855613708496,-0.0455887913703918 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,214.009994506836,0.0,20.2299995422363,0.0844352319836617,7.77446889877319,-0.0301410686224699,1.0,24.9295864105225,-0.0126671520993114,6.33209180831909,0.000635935924947262 +InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,146.050003051758,0.0,71.8399963378906,0.141901046037674,20.98166847229,0.00104137428570539,6.0,300.232696533203,-0.0309521444141865,14.3910398483276,-0.0143632087856531 +InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,850.059997558594,1.0,85.0800018310547,0.486093074083328,23.7071685791016,-0.320739209651947,3.0,1564.65380859375,0.322858929634094,18.6610164642334,-0.462005227804184 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,124.040000915527,0.0,23.7900009155273,0.354223430156708,16.8661212921143,-0.162616342306137,4.0,372.110565185547,0.0683749690651894,13.9115409851074,-0.0366721227765083 +InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,106.050003051758,0.0,78.9400024414062,0.2427788823843,13.0433835983276,-0.0477595590054989,3.0,187.234619140625,-0.119515009224415,11.9375801086426,0.0470188111066818 +InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,352.029998779297,1.0,35.5299987792969,0.480889290571213,14.3234071731567,-0.218632832169533,5.0,447.932495117188,-0.0136397518217564,13.6604595184326,-0.13214997947216 +InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,154.009994506836,0.0,12.8900003433228,0.0623466782271862,7.35998821258545,-0.0310206096619368,4.0,34.9419860839844,-0.00450927764177322,7.33237028121948,0.00400195550173521 +InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,124.019996643066,1.0,17.0699996948242,0.223455205559731,11.2765130996704,-0.0562931932508945,5.0,129.838806152344,-0.016710078343749,9.91387748718262,-0.0964006707072258 +InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,115.040000915527,1.0,37.2999992370605,0.278782159090042,99.0651168823242,-0.0536927655339241,5.0,544.37060546875,-0.0254748445004225,22.9695358276367,-0.0775474831461906 +InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,1086.02001953125,0.0,0.0,0.111471682786942,23.0727424621582,-0.0701149702072144,5.0,915.294860839844,0.000750403909478337,14.664740562439,0.0113037824630737 +InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,473.010009765625,0.0,20.2299995422363,0.0834003686904907,8.77446937561035,-0.0336307436227798,5.0,142.963150024414,-0.00744553282856941,7.33209180831909,-0.000603174732532352 +InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,61.0099983215332,0.0,13.1400003433228,0.168022021651268,5.77446889877319,-0.0895852074027061,2.0,0.0,0.00557419145479798,5.66418409347534,0.0 +InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,199.050003051758,0.0,20.2299995422363,0.504469215869904,16.7826461791992,-0.111231498420238,1.0,101.58854675293,-0.275249153375626,11.6592321395874,0.0797630771994591 +InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,91.0199966430664,1.0,0.0,0.0995632782578468,21.4255065917969,-0.0247477497905493,1.0,31.3406753540039,-0.0502453856170177,8.90347480773926,0.0247305855154991 +InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.03000020980835,1.0,0.0,0.0976628810167313,28.1382598876953,-0.0319355763494968,0.0,0.0,-0.0436616763472557,9.85521221160889,0.0267658121883869 +InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,195.009994506836,0.0,17.0699996948242,0.121041670441628,6.77446889877319,-0.0234890133142471,2.0,45.535831451416,-0.0351916886866093,5.33209180831909,-0.00172868056688458 +InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,914.010009765625,0.0,9.22999954223633,0.167645782232285,11.7744693756104,-0.0912995710968971,6.0,285.322479248047,-0.00174603227060288,10.6641836166382,0.0073190163820982 +InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,305.010009765625,0.0,20.2299995422363,0.0841188654303551,8.77446937561035,-0.0306092798709869,0.0,57.6082992553711,-0.0112728346139193,7.33209180831909,-8.96886267582886e-05 +InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,744.02001953125,0.0,15.2700004577637,0.163870394229889,13.7199764251709,-0.0938497185707092,5.0,602.770568847656,-0.0679421424865723,14.8309259414673,0.0949346721172333 +InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,639.0,2.0,0.0,0.0027289274148643,10.0,-0.000875590892974287,6.0,278.591125488281,-0.000432746193837374,9.0,-1.97048047994031e-05 +InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,319.010009765625,0.0,0.0,0.0292395427823067,50.2580909729004,-0.011964843608439,4.0,137.563430786133,-0.0024591232649982,11.6526756286621,-0.000189749858691357 +InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,601.010009765625,0.0,20.2299995422363,0.0834354534745216,16.7744693756104,-0.0315709598362446,10.0,1304.64587402344,-0.00842006411403418,17.3320922851562,-0.00149355968460441 +InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,234.009994506836,0.0,12.8900003433228,0.0622410289943218,10.3599882125854,-0.031163739040494,7.0,288.971893310547,-0.00377668882720172,11.3323707580566,0.00322196097113192 +InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,1577.05004882812,0.0,54.5699996948242,0.550389409065247,25.7482891082764,-0.579319775104523,6.0,609.612976074219,0.583196222782135,26.7372817993164,-0.310027956962585 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,205.059997558594,0.0,91.6399993896484,0.133698925375938,16.8178520202637,0.0242672506719828,5.0,442.694610595703,-0.0137828672304749,15.5462341308594,-0.0253615994006395 +InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,139.020004272461,0.0,0.0,0.0883312448859215,21.4255065917969,-0.0346587747335434,2.0,73.07763671875,-0.00149221054743975,8.90347480773926,0.00894169975072145 +InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,282.010009765625,0.0,17.0699996948242,0.119342818856239,7.77446889877319,-0.0247023515403271,0.0,0.0,-0.0298556350171566,6.33209180831909,-0.00511342333629727 +InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,328.010009765625,0.0,26.0200004577637,0.0269772820174694,9.35998821258545,-0.0086592398583889,6.0,179.046585083008,-0.00447222637012601,9.16618537902832,-0.000343370455084369 +InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,91.0199966430664,0.0,0.0,0.0975742936134338,21.4255065917969,-0.048042967915535,0.0,31.1350059509277,0.0221733059734106,8.90347480773926,-0.0470553115010262 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,282.010009765625,1.0,17.0699996948242,0.132066652178764,7.77446889877319,-0.0442661456763744,4.0,86.8716125488281,-0.0192883871495724,6.33209180831909,-0.00233784900046885 +InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,282.010009765625,0.0,17.0699996948242,0.121032923460007,7.77446889877319,-0.0235174670815468,1.0,106.046325683594,-0.035226259380579,6.33209180831909,-0.00155618379358202 +InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,1336.06005859375,0.0,93.0599975585938,0.697402358055115,29.6468143463135,-0.308817625045776,13.0,2482.31469726562,0.150696888566017,30.6567363739014,-0.282321721315384 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,352.029998779297,0.0,46.5299987792969,0.351144760847092,14.3234071731567,-0.173098862171173,5.0,444.520233154297,0.0645662099123001,13.3283681869507,-0.16552560031414 +InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,443.059997558594,0.0,58.439998626709,0.551406621932983,16.9888896942139,-0.443573385477066,1.0,873.015502929688,0.351125091314316,17.4922218322754,-0.271142333745956 +InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,31.0699996948242,0.0,20.2299995422363,0.700770199298859,19.7867336273193,-0.209085613489151,1.0,74.4488525390625,-0.163278713822365,12.8228025436401,-0.229183882474899 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,352.029998779297,1.0,46.5299987792969,0.383162140846252,14.3234071731567,-0.139907449483871,5.0,434.857788085938,-0.0914077833294868,13.3283681869507,0.104353085160255 +InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,140.020004272461,0.0,26.0200004577637,0.0737106055021286,16.0727424621582,-0.0153097324073315,6.0,82.1770858764648,-0.0358953177928925,10.1179227828979,0.0148810157552361 +InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,694.0,0.0,0.0,0.0,10.0,0.0,6.0,195.138717651367,0.0,12.0,0.0 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,535.090026855469,0.0,82.4800033569336,0.628862202167511,55.5998229980469,-0.456081628799438,3.0,1389.486328125,0.32477480173111,38.3745613098145,-0.257371574640274 +InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,252.020004272461,0.0,22.0,0.219440430402756,10.1344566345215,-0.0867044627666473,3.0,197.239624023438,-0.0702313110232353,9.83064746856689,0.0874496176838875 +InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,639.02001953125,0.0,50.5999984741211,0.0553007423877716,22.2555065155029,-0.0339591838419437,4.0,381.743591308594,0.00485041877254844,15.6791410446167,0.0015949261141941 +InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,88.0199966430664,0.0,0.0,0.0584794096648693,94.5161819458008,-0.0120980674400926,6.0,115.925437927246,-0.0288380198180676,19.3053512573242,0.0120980674400926 +InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,149.009994506836,0.0,0.0,0.0292395427823067,48.2580909729004,-0.0119648426771164,2.0,32.4839515686035,-0.00245911232195795,9.6526756286621,-0.000189699014299549 +InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,199.029998779297,0.0,45.8199996948242,0.0652766823768616,11.9089260101318,0.00701470160856843,5.0,218.361679077148,-0.0229603238403797,11.2731170654297,-0.0154755124822259 +InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,86.0500030517578,0.0,26.0200004577637,0.223986685276031,42.2110023498535,-0.0123195918276906,6.0,541.991394042969,-0.0967201963067055,18.9731349945068,-0.0473775267601013 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,217.020004272461,0.0,29.4599990844727,0.249281093478203,10.5489377975464,-0.111612625420094,6.0,163.389038085938,-0.0094042494893074,9.99627590179443,-0.0589460916817188 +InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,149.020004272461,0.0,46.25,0.11703085154295,6.13445711135864,-0.0255871210247278,1.0,0.0,-0.0567383207380772,4.49827718734741,0.0238100159913301 +InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,0.0,0.031667448580265,335.915985107422,-0.0237505864351988,0.0,0.0,0.00791686214506626,31.6977596282959,0.0 +InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,358.010009765625,0.0,9.22999954223633,0.159664884209633,7.77446889877319,-0.0676874592900276,2.0,115.01490020752,-0.0312090422958136,6.66418409347534,0.0148746417835355 +InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,305.019989013672,0.0,26.2999992370605,0.270854264497757,9.54893779754639,-0.165358111262321,2.0,118.581977844238,0.0505840703845024,7.99627590179443,-0.0157024636864662 +InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,768.02001953125,0.0,26.2999992370605,0.2642782330513,13.5489377975464,-0.152339711785316,8.0,370.085113525391,0.0612950883805752,12.9962759017944,-0.0332842506468296 +InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,907.02001953125,0.0,35.25,0.190796107053757,15.1344566345215,-0.086595855653286,10.0,499.203460693359,-0.0108060631901026,14.8303689956665,-0.00032032627495937 +InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,233.020004272461,0.0,26.0300006866455,0.220897287130356,9.13445663452148,-0.134950071573257,2.0,54.8212890625,0.0118523733690381,8.99655437469482,0.00971398036926985 +InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,989.02001953125,0.0,26.8799991607666,0.118118911981583,26.4248828887939,-0.0142356837168336,18.0,2042.57165527344,-0.0359519273042679,29.1717700958252,-0.00901790522038937 +InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,397.029998779297,0.0,52.3199996948242,0.293641000986099,13.9089260101318,-0.176302328705788,5.0,414.201385498047,0.0680973082780838,13.1624612808228,-0.0145328585058451 +InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,310.019989013672,0.0,29.4599990844727,0.265333712100983,11.5489377975464,-0.10522285848856,6.0,228.256210327148,-0.113776929676533,10.9962759017944,0.110775224864483 +InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,29.0300006866455,0.0,0.0,0.152642473578453,28.1382598876953,-0.0496864542365074,0.0,0.0,-0.0685682073235512,9.85521221160889,0.0419334247708321 +InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,369.010009765625,0.0,20.2299995422363,0.084070049226284,9.77446937561035,-0.0306271184235811,5.0,151.304702758789,-0.0111814392730594,9.33209228515625,-6.87151405145414e-05 +InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,628.030029296875,0.0,43.7000007629395,0.27596241235733,14.9089260101318,-0.116349048912525,6.0,656.775146484375,-0.139191865921021,14.1627397537231,0.190722957253456 +InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,486.0,0.0,0.0,0.0,10.0,0.0,6.0,336.254516601562,0.0,10.0,0.0 +InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,466.029998779297,0.0,44.9500007629395,0.176250591874123,16.4944458007812,-0.0195162538439035,12.0,586.196228027344,-0.0604545027017593,17.024450302124,-0.010236294940114 +InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,106.029998779297,1.0,17.0699996948242,0.217710375785828,26.1999759674072,-0.0544890984892845,5.0,296.342407226562,-0.00707135815173388,14.2355670928955,-0.085567444562912 +InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,305.029998779297,0.0,3.24000000953674,0.140168607234955,23.7854957580566,-0.0810559466481209,1.0,115.966453552246,0.0127998143434525,8.45029354095459,-0.0405138731002808 +InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,520.02001953125,3.0,20.3099994659424,0.23188816010952,14.1344566345215,-0.120174773037434,5.0,567.505798339844,-0.00537431705743074,13.8306474685669,0.0156506579369307 +InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,919.070007324219,0.0,105.870002746582,0.502612054347992,39.0037956237793,-0.361827284097672,6.0,1276.9013671875,0.299610018730164,38.0829467773438,-0.204563289880753 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,0.0,52.8199996948242,0.233823359012604,12.9089260101318,-0.101875349879265,6.0,362.627777099609,-0.0443029291927814,11.9965543746948,0.0659003406763077 +InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,817.059997558594,0.0,100.099998474121,0.345757186412811,28.0604515075684,-0.207821100950241,3.0,1581.49328613281,0.177105411887169,18.9987106323242,-0.282187759876251 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,394.049987792969,0.0,35.8300018310547,0.311662077903748,30.9199523925781,-0.225514128804207,6.0,714.386352539062,0.166199326515198,19.0664920806885,-0.125528410077095 +InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,385.010009765625,0.0,17.0699996948242,0.121041655540466,8.77446937561035,-0.0234891343861818,4.0,139.993743896484,-0.0351925380527973,7.33209180831909,-0.00172985868994147 +InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,106.040000915527,0.0,45.8199996948242,0.151175886392593,13.4109706878662,-0.0157660096883774,6.0,153.523284912109,-0.0167743638157845,11.8549022674561,-0.00121164368465543 +InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,419.010009765625,1.0,17.0699996948242,0.130902960896492,11.7744693756104,-0.0452884621918201,4.0,365.826873779297,-0.0154840378090739,11.3320922851562,-0.00440491642802954 +InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,9.0600004196167,0.0,0.0,0.195325762033463,56.2765197753906,-0.0433839522302151,0.0,542.155151367188,-0.0667404532432556,20.7104244232178,-0.00285590719431639 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,842.059997558594,0.0,110.959999084473,0.323851048946381,39.5826110839844,-0.247291162610054,0.0,950.176452636719,0.179173097014427,35.3139381408691,-0.112907931208611 +InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,790.010009765625,0.0,9.22999954223633,0.154349341988564,11.7744693756104,-0.0509550981223583,4.0,359.346008300781,-0.0452691540122032,12.6641836166382,0.0132318278774619 +InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,519.02001953125,1.0,20.3099994659424,0.212159603834152,16.1344566345215,-0.163832396268845,12.0,989.300842285156,0.0865716189146042,16.8306484222412,-0.0127397673204541 +InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,1365.01000976562,0.0,26.0200004577637,0.0296331718564034,13.3599882125854,-0.0120891109108925,10.0,440.006530761719,-0.00252518872730434,12.1661853790283,-0.000196016044355929 +InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,2454.02001953125,2.0,37.2999992370605,0.194334834814072,23.5489387512207,-0.09685567766428,6.0,3375.8896484375,0.0181352011859417,24.6641845703125,-0.00550732528790832 +InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,328.010009765625,0.0,12.8900003433228,0.0622902475297451,9.35998821258545,-0.0311148185282946,4.0,174.719146728516,-0.0041084922850132,9.33237075805664,0.00362364947795868 +InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,109.019996643066,0.0,29.2600002288818,0.0596734099090099,4.71997594833374,-0.0337235257029533,0.0,0.0,0.0038868214469403,3.69235849380493,0.0 +InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,535.010009765625,0.0,20.2299995422363,0.0844341218471527,10.7744693756104,-0.0301464945077896,2.0,276.602081298828,-0.0126842586323619,9.33209228515625,0.000686282524839044 +InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,268.0,0.0,0.0,0.0,8.0,0.0,4.0,81.6880569458008,0.0,8.0,0.0 +InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,443.019989013672,0.0,36.2799987792969,0.0814065262675285,20.9022216796875,0.00054282828932628,12.0,1030.66931152344,-0.0318547785282135,20.8959693908691,-0.00951485335826874 +InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,374.019989013672,1.0,20.3099994659424,0.22463196516037,12.1344566345215,-0.107130214571953,5.0,355.121734619141,-0.00211559399031103,11.8306474685669,0.0062919189222157 +InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,373.010009765625,0.0,13.1400003433228,0.158970788121223,13.7744693756104,-0.067572645843029,10.0,757.345520019531,-0.0196494478732347,15.6641836166382,0.00585023313760757 +InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,226.020004272461,0.0,0.0,0.116607010364532,14.0727415084839,-0.0932856053113937,0.0,0.0,0.0349821038544178,4.66474103927612,0.0 +InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,1262.0400390625,0.0,58.5200004577637,0.251008808612823,15.4399518966675,-0.135843008756638,2.0,665.654907226562,-0.06846883893013,15.3294820785522,0.0499100051820278 +InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,817.059997558594,0.0,85.0800018310547,0.482461780309677,22.7071685791016,-0.325257003307343,3.0,1301.06066894531,0.316541910171509,17.6610164642334,-0.429565012454987 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,146.039993286133,0.0,44.0800018310547,0.18563586473465,27.559965133667,-0.0450936779379845,5.0,525.154418945312,0.0172138940542936,15.4017524719238,-0.164401948451996 +InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,113.019996643066,1.0,29.9599990844727,0.199141010642052,9.13445663452148,-0.072491854429245,2.0,81.5083770751953,-0.0116695007309318,8.66446208953857,-0.065629854798317 +InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,436.040008544922,0.0,55.0499992370605,0.224918261170387,18.6833953857422,-0.0582946613430977,12.0,720.509521484375,-0.0339781604707241,18.9373016357422,-0.00473331566900015 +InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,420.010009765625,0.0,9.22999954223633,0.158970788121223,13.7744693756104,-0.0684593766927719,12.0,536.088928222656,-0.0266360398381948,14.6641836166382,0.010298621840775 +InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,331.0,0.0,0.0,0.0,6.0,0.0,4.0,62.8760070800781,0.0,5.0,0.0 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,660.039978027344,0.0,52.5999984741211,0.536951541900635,19.0978755950928,-0.324329912662506,4.0,968.364685058594,0.171613126993179,17.9925518035889,-0.0731874480843544 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,493.049987792969,1.0,79.4800033569336,0.290997445583344,20.3966674804688,-0.213393092155457,0.0,389.864227294922,0.0626395270228386,16.0557765960693,0.0446662381291389 +InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,419.019989013672,0.0,18.4599990844727,0.342895776033401,12.5489377975464,-0.185802191495895,5.0,385.235687255859,0.00175683433189988,12.3283681869507,-0.0533788874745369 +InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,139.020004272461,0.0,26.2999992370605,0.27106586098671,7.54893827438354,-0.165058046579361,0.0,38.3261260986328,0.0493601150810719,5.99627590179443,-0.0141551475971937 +InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,154.009994506836,0.0,12.8900003433228,0.0639991909265518,7.35998821258545,-0.0352284871041775,2.0,33.6608009338379,0.000512908038217574,7.33237028121948,0.00273645599372685 +InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,113.019996643066,0.0,20.2299995422363,0.115915633738041,16.4872226715088,-0.0338088199496269,6.0,80.1121444702148,-0.00650707865133882,10.2838296890259,-0.00430922443047166 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,469.010009765625,0.0,12.0299997329712,0.0605813190340996,13.3599882125854,-0.0269705187529325,12.0,588.9658203125,-0.00903643202036619,14.3323707580566,0.00390532868914306 +InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,294.010009765625,0.0,26.0200004577637,0.0295112244784832,6.35998821258545,-0.0123355714604259,0.0,0.0,-0.0018344153650105,5.16618537902832,-0.000585625995881855 +InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,115.040000915527,0.0,60.3600006103516,0.359296292066574,15.9871921539307,-0.113232351839542,5.0,226.817337036133,0.0085165724158287,10.9962759017944,-0.186019986867905 +InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,784.059997558594,0.0,74.8099975585938,0.510316610336304,25.5856170654297,-0.459405243396759,6.0,347.911804199219,0.290989756584167,26.2224311828613,-0.0873698890209198 +InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,179.029998779297,0.0,17.0699996948242,0.206538558006287,27.1999759674072,-0.0352316163480282,5.0,471.058563232422,-0.0288530681282282,15.2355670928955,-0.0724245682358742 +InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,394.010009765625,0.0,20.2299995422363,0.0750829502940178,10.7744693756104,-0.0243298336863518,3.0,303.747253417969,-0.0111624943092465,10.3320922851562,-0.00203043525107205 +InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,184.020004272461,0.0,29.9599990844727,0.185415804386139,10.1344566345215,-0.0554684326052666,2.0,170.320755004883,-0.0196351185441017,9.66446208953857,0.00618086475878954 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,328.040008544922,0.0,32.5900001525879,0.236501023173332,29.559965133667,-0.0969726517796516,7.0,621.462097167969,-0.00840288400650024,17.5679378509521,-0.030395470559597 +InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,914.010009765625,0.0,3.24000000953674,0.0899687558412552,11.3599882125854,-0.0506680272519588,6.0,499.360107421875,-0.00511300191283226,11.498556137085,0.00875420309603214 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,37.060001373291,0.0,20.2299995422363,0.343975722789764,51.3382377624512,-0.00172899139579386,6.0,752.326538085938,-0.170084491372108,22.0907783508301,-0.0847692787647247 +InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,566.010009765625,0.0,26.0200004577637,0.0269772820174694,11.3599882125854,-0.0086592398583889,8.0,365.232666015625,-0.00447222637012601,11.1661853790283,-0.000343370455084369 +InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,251.029998779297,1.0,32.5900001525879,0.204846724867821,19.8472099304199,-0.132701501250267,5.0,400.731109619141,0.0562843233346939,13.6161994934082,-0.0430477969348431 +InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,494.040008544922,1.0,44.7599983215332,0.661988139152527,17.0978755950928,-0.310015350580215,5.0,723.641357421875,-0.0561665073037148,16.3246440887451,-0.00671305041760206 +InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,1164.01000976562,0.0,26.0200004577637,0.0296331718564034,12.3599882125854,-0.0120891109108925,9.0,381.972747802734,-0.00252518872730434,11.1661853790283,-0.000196016044355929 +InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,16.0200004577637,0.0,47.5800018310547,0.231628805398941,5.71997594833374,-0.0080125154927373,1.0,10.7764472961426,-0.100561283528805,4.33237028121948,-0.0751581862568855 +InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,842.059997558594,0.0,95.9400024414062,0.444515347480774,34.2293281555176,-0.403440684080124,0.0,720.290954589844,0.353955000638962,31.8642425537109,-0.172457680106163 +InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,457.019989013672,0.0,20.3099994659424,0.217788726091385,10.1344566345215,-0.0859978199005127,0.0,223.703430175781,-0.0219308920204639,8.83064746856689,-0.0502094328403473 +InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,252.009994506836,0.0,9.22999954223633,0.163348972797394,9.77446937561035,-0.0787805616855621,6.0,172.57861328125,-0.00726826256141067,10.6641836166382,0.00396911660209298 +InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,70.0299987792969,0.0,0.0,0.149364098906517,29.1382598876953,-0.0248940158635378,1.0,32.0823135375977,-0.0746820494532585,10.8552122116089,0.0 +InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,233.009994506836,0.0,12.0299997329712,0.064947322010994,8.35998821258545,-0.0366981513798237,6.0,113.60391998291,0.000760839378926903,8.33237075805664,0.00316668883897364 +InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,569.070007324219,0.0,111.870002746582,0.22732912003994,21.592321395874,0.0268490631133318,6.0,1111.48291015625,-0.0362971648573875,19.8783264160156,-0.0635980367660522 +InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,305.019989013672,0.0,37.2999992370605,0.191857397556305,9.54893779754639,-0.0930832847952843,4.0,121.001556396484,0.00166334968525916,7.66418409347534,-0.00427390495315194 +InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,282.010009765625,1.0,17.0699996948242,0.130912274122238,7.77446889877319,-0.045258566737175,2.0,81.7848892211914,-0.0154181504622102,6.33209180831909,-0.00464252661913633 +InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,9574.1298828125,2.0,148.539993286133,1.19096875190735,68.7634582519531,-0.702683985233307,22.0,12476.966796875,0.162173941731453,80.2123718261719,-0.262272655963898 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,0.0,111.870002746582,0.244099229574203,17.592321395874,0.0460187047719955,6.0,436.848754882812,-0.0845380425453186,15.8783264160156,-0.127675920724869 +InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,214.029998779297,0.0,26.2999992370605,0.314682841300964,20.2616920471191,-0.194319486618042,5.0,337.951782226562,0.0864085406064987,13.9480133056641,-0.0270384233444929 +InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,544.030029296875,0.0,35.5299987792969,0.445106387138367,14.3234071731567,-0.265867084264755,3.0,347.950439453125,0.0227506589144468,13.6604595184326,0.107959978282452 +InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,385.010009765625,0.0,17.0699996948242,0.121041633188725,8.77446937561035,-0.0234892535954714,2.0,143.55419921875,-0.0351933613419533,7.33209180831909,-0.00173097860533744 +InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,34.0400009155273,0.0,20.2299995422363,0.239392504096031,29.9127292633057,-0.0809684842824936,0.0,0.0,-0.111551217734814,11.1873044967651,0.0728234425187111 +InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,290.010009765625,0.0,20.2299995422363,0.0752628296613693,11.7744693756104,-0.0240395814180374,8.0,431.436798095703,-0.0120749454945326,12.3320922851562,-0.00144913629628718 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,519.030029296875,0.0,41.8199996948242,0.29770827293396,16.9089260101318,-0.271495074033737,8.0,913.325561523438,0.212136849761009,17.3286457061768,-0.097599595785141 +InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,61.0099983215332,0.0,12.8900003433228,0.0641189962625504,5.35998821258545,-0.0346897058188915,2.0,0.0,0.00263020768761635,5.33237028121948,0.0 +InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,439.010009765625,0.0,3.24000000953674,0.0947397202253342,10.3599882125854,-0.0669584646821022,5.0,329.042205810547,0.0169917605817318,10.498556137085,0.0021432067733258 +InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,1234.01000976562,0.0,26.0200004577637,0.0269772820174694,15.3599882125854,-0.0086592398583889,12.0,624.612548828125,-0.00447222637012601,15.1661853790283,-0.000343370455084369 +InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,101.019996643066,0.0,20.2299995422363,0.133770808577538,13.4872226715088,-0.0292726382613182,1.0,0.0,-0.066565178334713,6.28382921218872,0.0289524141699076 +InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,217.020004272461,0.0,26.0200004577637,0.0737103074789047,17.0727424621582,-0.0153114460408688,5.0,185.205307006836,-0.035903200507164,11.1179227828979,0.0148939583450556 +InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,289.019989013672,0.0,16.1299991607666,0.151297718286514,9.7199764251709,-0.119498357176781,3.0,203.974960327148,0.0785249769687653,9.8309259414673,-0.0503826029598713 +InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,385.019989013672,0.0,50.5999984741211,0.0553488358855247,20.2555065155029,-0.0290999952703714,0.0,264.519897460938,-0.0148008465766907,13.6791410446167,0.029118612408638 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,271.049987792969,0.0,79.4800033569336,0.279083609580994,18.3966674804688,-0.215917870402336,0.0,265.070159912109,0.0902719870209694,14.0557765960693,0.0347242802381516 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,1384.0400390625,0.0,52.5999984741211,0.532712996006012,23.0978755950928,-0.337038666009903,8.0,1061.470703125,0.139876455068588,21.9925518035889,-0.0425793528556824 +InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,169.009994506836,0.0,0.0,0.08490701764822,9.50204372406006,-0.0269592236727476,5.0,63.8341026306152,-0.0137276099994779,8.58178520202637,-0.00172821281012148 +InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,294.010009765625,0.0,26.0200004577637,0.0296331718564034,6.35998821258545,-0.0120891109108925,3.0,59.6695976257324,-0.00252518872730434,5.16618537902832,-0.000196016000700183 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,102.01000213623,0.0,0.0,0.0398882701992989,14.7127532958984,-0.0127770155668259,6.0,38.188850402832,-0.00663653016090393,8.95173740386963,-0.000509866105858237 +InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,205.050003051758,0.0,62.8899993896484,0.23933456838131,23.3961486816406,-0.00883259996771812,5.0,567.970031738281,-0.0635069012641907,16.5569458007812,-0.0250727329403162 +InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,1094.05004882812,0.0,54.5699996948242,0.5332270860672,31.7482891082764,-0.553084015846252,18.0,1382.84252929688,0.531559467315674,35.7372817993164,-0.211869806051254 +InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,146.039993286133,0.0,79.9300003051758,0.139683380723,31.3282470703125,-0.0891272276639938,6.0,657.891418457031,0.0399000458419323,19.2934627532959,-0.0367056354880333 +InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,52.0099983215332,0.0,23.7900009155273,0.0985156670212746,4.35998821258545,-0.0160895828157663,1.0,0.0,-0.0282708369195461,3.16618514060974,-0.00489741191267967 +InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,639.010009765625,0.0,17.0699996948242,0.119859524071217,10.7744693756104,-0.0240960605442524,6.0,278.776824951172,-0.0320906601846218,9.33209228515625,-0.00358918169513345 +InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,168.070007324219,0.0,117.660003662109,0.17160277068615,17.1778411865234,0.0317584425210953,6.0,432.350494384766,-0.0243050958961248,15.7124195098877,-0.0480262935161591 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,0.0,52.8199996948242,0.225685819983482,12.9089260101318,-0.101922564208508,6.0,362.819366455078,0.0091809555888176,11.9965543746948,-0.0520161613821983 +InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,176.009994506836,0.0,20.2299995422363,0.0831938609480858,5.77446889877319,-0.0340047217905521,0.0,0.0,-0.00635155150666833,4.33209180831909,-0.00124065729323775 +InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,183.009994506836,0.0,13.1400003433228,0.159664884209633,7.77446889877319,-0.0666401013731956,4.0,28.812068939209,-0.0237717218697071,7.66418409347534,0.00953202974051237 +InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,631.039978027344,0.0,44.7599983215332,0.658415555953979,18.0978755950928,-0.297186434268951,5.0,994.157470703125,-0.151007413864136,17.3246440887451,0.181822091341019 +InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,252.029998779297,1.0,46.5299987792969,0.364665746688843,11.3234071731567,-0.197417542338371,1.0,158.081512451172,-0.0012507796054706,9.32836818695068,0.0691153258085251 +InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,685.039978027344,0.0,41.8199996948242,0.351793944835663,22.6216793060303,-0.274591863155365,6.0,504.453338623047,0.142489314079285,16.2803840637207,0.000657619850244373 +InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,504.010009765625,0.0,17.0699996948242,0.121041655540466,9.77446937561035,-0.0234891343861818,5.0,193.842208862305,-0.0351925380527973,8.33209228515625,-0.00172985868994147 +InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,553.010009765625,0.0,0.0,0.0292395427823067,52.2580909729004,-0.011964843608439,6.0,252.537536621094,-0.0024591232649982,13.6526756286621,-0.000189749858691357 +InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,466.019989013672,1.0,26.2999992370605,0.290042400360107,16.5489387512207,-0.112794011831284,11.0,682.738464355469,-0.0356454215943813,16.9962768554688,0.0190861020237207 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,420.010009765625,0.0,20.2299995422363,0.0752628296613693,13.7744693756104,-0.0240395702421665,10.0,706.953125,-0.0120746847242117,14.3320922851562,-0.00144939380697906 +InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,466.049987792969,0.0,78.620002746582,0.582494854927063,18.4578647613525,-0.358845949172974,4.0,779.27294921875,0.189940884709358,17.1587371826172,-0.146317437291145 +InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,439.010009765625,0.0,12.0299997329712,0.0639992132782936,10.3599882125854,-0.0352865159511566,5.0,283.881530761719,-9.65110884862952e-05,10.3323707580566,0.00272820144891739 +InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,80.0199966430664,0.0,0.0,0.0903814658522606,20.4255065917969,-0.0295781865715981,1.0,26.7819194793701,0.00195493409410119,7.90347480773926,-0.0432625934481621 +InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,744.02001953125,0.0,23.4699993133545,0.182959020137787,14.1344566345215,-0.0835202634334564,5.0,718.9970703125,-0.0733458921313286,13.8306474685669,0.0936850756406784 +InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,305.019989013672,0.0,26.2999992370605,0.262800455093384,9.54893779754639,-0.147773697972298,0.0,157.377151489258,0.0218530427664518,7.99627590179443,0.00903296656906605 +InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,957.010009765625,0.0,17.0699996948242,0.121041655540466,12.7744693756104,-0.0234891343861818,8.0,364.2529296875,-0.0351925380527973,11.3320922851562,-0.00172985868994147 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,88.0199966430664,0.0,0.0,0.0880997404456139,23.4255065917969,-0.0181152038276196,6.0,88.9577713012695,-0.0434028655290604,11.9034748077393,0.0181152038276196 +InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,271.010009765625,0.0,12.8900003433228,0.0622827783226967,10.3599882125854,-0.0308242123574018,5.0,275.505218505859,-0.00169018271844834,11.3323707580566,0.00120272336062044 +InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,689.02001953125,0.0,26.2999992370605,0.288962483406067,18.5489387512207,-0.0752806514501572,12.0,1278.41625976562,-0.0695564672350883,19.9962768554688,-0.0971694737672806 +InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,443.019989013672,0.0,50.5999984741211,0.0210604071617126,26.2555065155029,1.19434653242934e-05,12.0,926.999145507812,-0.0130092343315482,24.4673233032227,-0.000758019974455237 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,0.0,111.870002746582,0.227556213736534,17.592321395874,0.0273439045995474,6.0,401.604095458984,-0.0364428348839283,15.8783264160156,-0.0637168735265732 +InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,195.009994506836,0.0,17.0699996948242,0.119878880679607,6.77446889877319,-0.0240364763885736,2.0,25.5056571960449,-0.0320155173540115,5.33209180831909,-0.00395995611324906 +InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,97.0299987792969,0.0,20.2299995422363,0.169176921248436,25.1999759674072,-0.031750924885273,6.0,180.296020507812,-0.0476965717971325,13.2355670928955,-0.00949721224606037 +InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,352.019989013672,0.0,34.1399993896484,0.252506524324417,13.5489377975464,-0.0309891533106565,6.0,458.708984375,-0.072013258934021,12.6641836166382,-0.0753834694623947 +InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,358.010009765625,0.0,20.2299995422363,0.0834003686904907,7.77446889877319,-0.0336307436227798,4.0,93.698486328125,-0.00744553282856941,6.33209180831909,-0.000603174732532352 +InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,218.070007324219,0.0,111.870002746582,0.227330312132835,18.592321395874,0.0268555823713541,5.0,567.191162109375,-0.0362643748521805,16.8783264160156,-0.0636100769042969 +InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,205.009994506836,0.0,26.0200004577637,0.0270461514592171,5.35998821258545,-0.00855119153857231,2.0,0.0,-0.00479202764108777,4.16618537902832,-0.000179856477188878 +InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,916.049987792969,0.0,82.25,0.408514052629471,19.0433826446533,-0.299252420663834,3.0,1117.29040527344,0.287437975406647,17.6610164642334,-0.339144915342331 +InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,385.019989013672,0.0,50.5999984741211,0.0211567878723145,20.2555065155029,0.0001715820399113,2.0,290.205688476562,-0.0134859783574939,16.4673233032227,-0.000799812085460871 +InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,566.02001953125,1.0,26.2999992370605,0.272670775651932,12.5489377975464,-0.184270486235619,4.0,274.882537841797,0.0762014463543892,10.9962759017944,-0.0233154874294996 +InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,0.0,44.0200004577637,0.246697813272476,98.6506423950195,-0.02916538156569,5.0,511.976257324219,-0.0739815384149551,22.8036289215088,0.0212206728756428 +InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,319.019989013672,0.0,15.2700004577637,0.165817841887474,7.71997594833374,-0.0994803160429,0.0,35.7094421386719,-0.0603664331138134,7.83092641830444,0.0962349399924278 +InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,328.010009765625,0.0,3.24000000953674,0.0936712920665741,9.35998821258545,-0.062448363751173,6.0,213.384414672852,0.0101056341081858,9.49855613708496,0.00502008385956287 +InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,233.029998779297,0.0,35.8800010681152,0.114943027496338,51.9780654907227,-0.0504700802266598,3.0,105.12735748291,-0.00440049171447754,14.1512308120728,0.0117171900346875 +InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,20.2299995422363,0.224122390151024,33.9127311706543,-0.0252691581845284,6.0,346.188537597656,-0.0815110579133034,16.1873035430908,-0.0452231466770172 +InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,217.020004272461,0.0,12.0299997329712,0.15069717168808,10.8620319366455,-0.0612408742308617,6.0,143.838577270508,-0.00498858978971839,9.914155960083,-0.00830716174095869 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,850.070007324219,0.0,110.959999084473,0.363503187894821,51.2953643798828,-0.268192201852798,6.0,1452.2431640625,0.203071445226669,42.2656745910645,-0.198948726058006 +InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,810.010009765625,0.0,3.24000000953674,0.0909432992339134,10.3599882125854,-0.0555074475705624,3.0,386.511627197266,0.00213920301757753,9.49855613708496,0.00629388960078359 +InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,154.020004272461,0.0,34.1399993896484,0.254677981138229,8.54893779754639,-0.0295709408819675,1.0,84.0774383544922,-0.0769086703658104,6.66418409347534,-0.0708061456680298 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,369.0,0.0,0.0,0.0,9.0,0.0,5.0,221.348648071289,0.0,9.0,0.0 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,80.0100021362305,0.0,20.2299995422363,0.127094745635986,5.77446889877319,-0.0700253546237946,0.0,16.9166107177734,-0.0161777287721634,4.33209180831909,0.0411044731736183 +InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,1360.01000976562,0.0,20.2299995422363,0.0754449218511581,16.7744693756104,-0.0237379856407642,13.0,662.081115722656,-0.0129380654543638,16.3320922851562,-0.00100556772667915 +InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,604.010009765625,0.0,25.2999992370605,0.0265686046332121,15.1277532577515,-0.0147832706570625,4.0,276.741485595703,0.000150809966726229,11.3395700454712,0.00109141739085317 +InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,80.0100021362305,0.0,20.2299995422363,0.095205806195736,5.77446889877319,-0.0434895046055317,1.0,0.0,-0.0059764520265162,4.33209180831909,0.00186305318493396 +InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,628.02001953125,0.0,43.0900001525879,0.145070344209671,14.1344566345215,-0.061958696693182,4.0,639.286010742188,-0.00435376539826393,13.4982776641846,-0.00587500585243106 +InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,399.010009765625,0.0,26.0200004577637,0.0296331718564034,7.35998821258545,-0.0120891109108925,4.0,105.439064025879,-0.00252518872730434,6.16618537902832,-0.000196016044355929 +InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,349.100006103516,0.0,114.699996948242,0.315698623657227,28.8050441741943,0.013379342854023,8.0,1168.08032226562,-0.0538613796234131,20.8783264160156,-0.0804107561707497 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,88.0299987792969,0.0,33.1199989318848,0.180701449513435,16.8472099304199,-0.121706277132034,3.0,98.1826858520508,0.0733332484960556,10.6161994934082,-0.05511175096035 +InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,252.020004272461,1.0,26.2999992370605,0.273704469203949,10.5489377975464,-0.19878126680851,0.0,180.889129638672,0.113978303968906,8.99627590179443,-0.0573704764246941 +InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,489.029998779297,0.0,46.5299987792969,0.345616042613983,18.3234062194824,-0.163453251123428,11.0,814.431091308594,0.0511984340846539,18.3283672332764,-0.156414017081261 +InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,1069.01000976562,0.0,23.7900009155273,0.09846381098032,13.3599882125854,-0.0162158533930779,10.0,413.832092285156,-0.0282709784805775,12.1661853790283,-0.00442190608009696 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,217.020004272461,0.0,29.4599990844727,0.246773108839989,10.5489377975464,-0.11570879817009,6.0,137.953765869141,0.00146951584611088,9.99627590179443,-0.00875858776271343 +InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,1543.0400390625,0.0,52.5999984741211,0.53695148229599,21.0978755950928,-0.333634793758392,8.0,668.157836914062,0.117190361022949,18.9925518035889,-0.0435490682721138 +InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,233.009994506836,0.0,26.0200004577637,0.0295683071017265,8.35998821258545,-0.0122158136218786,5.0,112.549018859863,-0.00217621214687824,8.16618537902832,-0.000379743170924485 +InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,34.0400009155273,0.0,44.0800018310547,0.221600770950317,22.559965133667,-0.0728827565908432,0.0,0.0,-0.110800169408321,9.40175247192383,0.0728825405240059 +InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,1441.01000976562,3.0,20.2299995422363,0.0848287791013718,16.7744693756104,-0.022271515801549,4.0,787.005798339844,-0.0212020892649889,15.3320922851562,-0.00853828620165586 +InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,586.010009765625,0.0,23.7900009155273,0.09846381098032,10.3599882125854,-0.0162158533930779,7.0,242.073608398438,-0.0282709784805775,9.16618537902832,-0.00442190608009696 +InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,268.019989013672,0.0,0.0,0.0880997404456139,23.4255065917969,-0.0181152038276196,6.0,93.9672698974609,-0.0434028655290604,11.9034748077393,0.0181152038276196 +InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,473.010009765625,0.0,20.2299995422363,0.0750840380787849,8.77446937561035,-0.0243248660117388,1.0,137.986129760742,-0.011153245344758,7.33209180831909,-0.00209324085153639 +InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,547.02001953125,0.0,25.7800006866455,0.127998381853104,14.7199764251709,-0.0704569667577744,6.0,589.890075683594,0.00102635368239135,15.664740562439,0.00548818614333868 +InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,294.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,6.0,0.0 +InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,604.010009765625,0.0,25.2999992370605,0.0244091507047415,15.1277532577515,-0.00873476453125477,0.0,494.99853515625,-0.00707833096385002,11.3395700454712,0.00255358102731407 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,851.010009765625,0.0,20.2299995422363,0.0752622708678246,11.7744693756104,-0.0240425206720829,4.0,469.149505615234,-0.0120851658284664,11.3320922851562,-0.00141777843236923 +InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,251.029998779297,1.0,46.5299987792969,0.390182554721832,13.3234071731567,-0.155402511358261,5.0,319.019897460938,-0.0736911967396736,12.3283681869507,0.106002047657967 +InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,974.010009765625,2.0,17.0699996948242,0.128190889954567,14.7744693756104,-0.0316778309643269,3.0,930.196899414062,-0.0346379764378071,14.3320922851562,-0.00588914006948471 +InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.05999994277954,0.0,0.0,0.292480915784836,54.2765197753906,-0.109680347144604,0.0,0.0,-0.146240457892418,18.7104244232178,0.109680347144604 +InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,1664.01000976562,0.0,26.0200004577637,0.0269772820174694,17.3599872589111,-0.0086592398583889,14.0,743.310241699219,-0.00447222637012601,17.1661853790283,-0.000343370455084369 +InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,72.0299987792969,0.0,0.0,0.130278706550598,32.1382598876953,-0.0240906346589327,6.0,211.006469726562,-0.0340112745761871,14.8552122116089,-0.015189565718174 +InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,319.019989013672,0.0,24.0599994659424,0.136016860604286,7.71997594833374,-0.0657647103071213,1.0,36.9691848754883,-0.0698919892311096,7.66474103927612,0.0654624551534653 +InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,736.059997558594,0.0,40.4599990844727,0.359791100025177,53.3999519348145,-0.0498427376151085,10.0,2563.7197265625,-0.202001109719276,30.471134185791,0.0401734858751297 +InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,157.050003051758,0.0,26.0200004577637,0.377680867910385,18.3681640625,-0.166479095816612,5.0,333.564880371094,0.0836170017719269,14.4933252334595,-0.160611912608147 +InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,157.050003051758,0.0,26.0200004577637,0.373515367507935,18.3681640625,-0.175306901335716,5.0,336.720397949219,0.0826151967048645,14.4933252334595,-0.077116921544075 +InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,142.070007324219,0.0,66.0500030517578,0.406477302312851,21.1895275115967,-0.143035486340523,5.0,511.052795410156,0.112565957009792,17.350564956665,-0.0682803615927696 +InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,91.0100021362305,0.0,12.8900003433228,0.0639998093247414,6.35998821258545,-0.0352250933647156,3.0,0.0,0.000525138864759356,6.33237028121948,0.00270005012862384 +InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,957.02001953125,0.0,50.5999984741211,0.0531855337321758,24.2555065155029,-0.029333308339119,4.0,555.460754394531,0.00139558664523065,17.6791400909424,0.0023224176838994 +InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,135.039993286133,0.0,66.0500030517578,0.158273980021477,12.6833953857422,0.00628289626911283,6.0,197.748870849609,-0.0645871832966805,11.6052093505859,-0.0679580122232437 +InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,412.029998779297,0.0,32.7000007629395,0.366603791713715,10.9089260101318,-0.185292974114418,0.0,168.480224609375,-0.176175087690353,10.4948320388794,0.261632174253464 +InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,234.029998779297,0.0,70.0999984741211,0.12496292591095,11.4944448471069,-0.0458364821970463,5.0,292.952880859375,0.0075347600504756,10.6644620895386,-0.0572878643870354 +InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,369.040008544922,0.0,59.939998626709,0.134244427084923,10.4399518966675,-0.0848964154720306,2.0,162.253005981445,-0.00606157071888447,10.1909141540527,0.0382755063474178 +InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,443.019989013672,0.0,29.4599990844727,0.235175102949142,15.5489377975464,-0.0888798013329506,12.0,588.1796875,-0.0256509277969599,15.9962759017944,-0.00787150394171476 +InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,184.009994506836,0.0,23.7900009155273,0.0950725525617599,9.35998821258545,-0.0167440250515938,4.0,162.610809326172,-0.0221121329814196,9.16618537902832,-0.00775807676836848 +InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,183.0,0.0,0.0,0.0,7.0,0.0,5.0,36.9196434020996,0.0,7.0,0.0 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.0,20.2299995422363,0.0752639174461365,9.77446937561035,-0.0240341313183308,4.0,163.102615356445,-0.0120532419532537,9.33209228515625,-0.00151138694491237 +InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,1097.03002929688,1.0,35.5299987792969,0.474863916635513,19.3234062194824,-0.218447789549828,9.0,856.695251464844,-0.0770831108093262,18.6604595184326,0.165237843990326 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,1384.0400390625,0.0,52.5999984741211,0.533067166805267,23.0978755950928,-0.335376560688019,8.0,1136.38024902344,0.148624777793884,21.9925518035889,-0.0223286151885986 +InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,328.029998779297,0.0,35.5299987792969,0.454492509365082,11.3234071731567,-0.253198981285095,0.0,141.299301147461,-0.0359141528606415,9.66045951843262,0.155779883265495 +InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,319.010009765625,0.0,20.2299995422363,0.0754449218511581,7.77446889877319,-0.023737970739603,6.0,30.8566970825195,-0.0129378978163004,7.33209180831909,-0.00100534723605961 +InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,88.0199966430664,0.0,46.25,0.127010121941566,5.13445711135864,-0.0337489172816277,0.0,0.0,-0.0580213516950607,3.49827718734741,0.0282652117311954 +InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,290.029998779297,0.0,53.310001373291,0.270350337028503,12.9089260101318,-0.130517691373825,5.0,406.627838134766,0.00252233794890344,12.1624612808228,-0.0899475887417793 +InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,195.009994506836,1.0,17.0699996948242,0.132057368755341,6.77446889877319,-0.0442985966801643,1.0,38.0709648132324,-0.0193438325077295,5.33209180831909,-0.00210653175599873 +InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,132.009994506836,0.0,26.0200004577637,0.0296333432197571,4.35998821258545,-0.0120881423354149,1.0,0.0,-0.00252103852108121,3.16618514060974,-0.000207490578759462 +InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,192.039993286133,0.0,26.2999992370605,0.362339735031128,28.9744453430176,-0.188664823770523,5.0,566.345581054688,0.104545593261719,16.8997497558594,-0.137934401631355 +InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,106.029998779297,0.0,40.1300010681152,0.264795362949371,14.2127227783203,-0.138900905847549,5.0,144.976303100586,0.0180205646902323,9.66418361663818,-0.010925030335784 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,59.0499992370605,0.0,20.2299995422363,0.280820846557617,42.6254844665527,-0.0162514057010412,6.0,501.830200195312,-0.115922793745995,19.1390419006348,-0.0690034627914429 +InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,244.050003051758,0.0,72.120002746582,0.340107887983322,16.4578647613525,-0.174256935715675,5.0,422.677947998047,0.0727529898285866,15.2693929672241,-0.0303171742707491 +InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,628.049987792969,0.0,82.25,0.408480614423752,20.0433826446533,-0.299358695745468,6.0,1560.09875488281,0.287190735340118,19.6610164642334,-0.338165611028671 +InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,515.02001953125,1.0,26.2999992370605,0.267305880784988,12.5489377975464,-0.174462333321571,6.0,342.497833251953,0.0612367428839207,11.9962759017944,-0.0104256104677916 +InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,153.020004272461,1.0,37.2999992370605,0.213321149349213,10.5489377975464,-0.0543274320662022,5.0,142.357681274414,-0.0156051628291607,9.66418361663818,-0.0910379067063332 +InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,91.0199966430664,0.0,40.4599990844727,0.222211331129074,7.54893827438354,-0.129923298954964,0.0,37.582691192627,-0.0055545661598444,5.66418409347534,0.0879452005028725 +InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,385.019989013672,0.0,50.5999984741211,0.0232434086501598,20.2555065155029,-0.0027900175191462,2.0,264.881225585938,-0.013208587653935,16.4673233032227,0.00250104675069451 +InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,628.090026855469,0.0,40.4599990844727,0.426843076944351,65.5999298095703,-0.146236464381218,0.0,0.0,-0.164087653160095,26.3746089935303,0.096902571618557 +InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,91.0199966430664,0.0,26.0300006866455,0.239799708127975,7.13445711135864,-0.177006289362907,1.0,0.0,0.0592698305845261,6.99655437469482,-0.00216339901089668 +InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,80.0199966430664,0.0,0.0,0.0603084452450275,91.5161819458008,-0.0199051816016436,1.0,41.9482917785645,0.00153926759958267,15.3053512573242,-0.0289087221026421 +InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,282.010009765625,1.0,20.2299995422363,0.0797122344374657,7.77446889877319,-0.0302930995821953,3.0,91.2363204956055,-0.00931228045374155,6.33209180831909,-0.000220820147660561 +InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,1339.01000976562,0.0,17.0699996948242,0.121041655540466,14.7744693756104,-0.0234891343861818,10.0,480.387420654297,-0.0351925380527973,13.3320922851562,-0.00172985868994147 +InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,731.02001953125,0.0,20.3099994659424,0.212510138750076,12.1344566345215,-0.0764127895236015,2.0,348.683898925781,-0.0299161802977324,10.8306474685669,-0.00386526179499924 +InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,358.010009765625,0.0,25.2999992370605,0.0265687238425016,13.1277532577515,-0.0147826205939054,2.0,146.643371582031,0.000153306478750892,9.33957004547119,0.0010801957687363 +InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,674.02001953125,0.0,37.2999992370605,0.191857397556305,12.5489377975464,-0.0930832847952843,7.0,282.629791259766,0.00166334968525916,10.6641836166382,-0.00427390495315194 +InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,179.039993286133,0.0,29.4599990844727,0.352315306663513,27.9744453430176,-0.115598127245903,6.0,404.024444580078,-0.0866861343383789,15.8997507095337,0.00937171746045351 +InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,139.009994506836,0.0,20.2299995422363,0.096297264099121,6.77446889877319,-0.0196815580129623,2.0,40.8301239013672,-0.0427490584552288,5.33209180831909,0.0116288773715496 +InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,88.0199966430664,0.0,36.6800003051758,0.169190898537636,8.7199764251709,-0.0581484660506248,4.0,83.0436706542969,-0.0628332123160362,8.49855613708496,0.0630652233958244 +InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,331.010009765625,0.0,20.2299995422363,0.0841167643666267,11.7744693756104,-0.0306191369891167,5.0,403.102691650391,-0.0113081112504005,11.3320922851562,1.08727454062318e-05 +InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,351.019989013672,0.0,47.5800018310547,0.196927860379219,10.7199764251709,-0.032428715378046,6.0,212.838973999023,-0.0564901493489742,9.33237075805664,-0.00824443250894547 +InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,604.010009765625,0.0,20.2299995422363,0.0834003686904907,9.77446937561035,-0.0336307436227798,6.0,196.14469909668,-0.00744553282856941,8.33209228515625,-0.000603174732532352 +InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,3446.080078125,0.0,82.2600021362305,1.10208320617676,37.0716972351074,-0.837706208229065,6.0,933.927307128906,0.350542187690735,37.7298355102539,0.190811038017273 +InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,140.020004272461,0.0,40.4599990844727,0.166801989078522,9.54893779754639,-0.0340428240597248,6.0,60.4979057312012,-0.082119107246399,8.66418361663818,0.0340428240597248 +InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1360.01000976562,0.0,20.2299995422363,0.0750797763466835,16.7744693756104,-0.0243459865450859,3.0,1646.66882324219,-0.0112260207533836,16.3320922851562,-0.00184562150388956 +InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,652.0,1.0,0.0,0.00121217640116811,12.0,-0.00027736253105104,4.0,574.133850097656,-0.000279504369245842,12.0,-4.66834135295358e-05 +InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,810.010009765625,0.0,26.0200004577637,0.0296331718564034,10.3599882125854,-0.0120891109108925,7.0,267.09033203125,-0.00252518872730434,9.16618537902832,-0.000196016044355929 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,784.039978027344,0.0,51.0499992370605,0.464573055505753,18.6833953857422,-0.329578787088394,6.0,1047.15185546875,0.119165107607841,18.9928302764893,0.0452915504574776 +InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,466.019989013672,0.0,0.0,0.114621914923191,121.998649597168,-0.0831901207566261,6.0,347.911804199219,0.0192621946334839,10.664740562439,0.00600936589762568 +InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,639.02001953125,0.0,50.5999984741211,0.0196872893720865,22.2555065155029,0.00226076738908887,0.0,544.869812011719,-0.0132690677419305,18.4673233032227,-0.00348744099028409 +InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,217.009994506836,1.0,17.0699996948242,0.130894526839256,9.77446937561035,-0.0453170649707317,4.0,161.649627685547,-0.0155455488711596,9.33209228515625,-0.00417868467047811 +InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,176.020004272461,0.0,52.0400009155273,0.061121940612793,5.71997594833374,-0.0200450010597706,1.0,21.0899085998535,0.00138093659188598,4.33237028121948,-0.029267393052578 +InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,469.019989013672,0.0,26.2999992370605,0.268662869930267,14.5489377975464,-0.189448982477188,5.0,440.771453857422,0.101356007158756,13.9962759017944,-0.0470252819359303 +InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,200.009994506836,0.0,20.2299995422363,0.0752639174461365,8.77446937561035,-0.0240341164171696,5.0,70.842643737793,-0.0120530817657709,8.33209228515625,-0.00151115446351469 +InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,226.020004272461,0.0,32.2599983215332,0.158862069249153,7.13445711135864,-0.0632346495985985,0.0,49.2192535400391,-0.0640473663806915,5.66446256637573,0.0677055940032005 +InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,385.0,2.0,0.0,0.00670999940484762,8.0,-0.00372301391325891,0.0,185.932998657227,0.00121886190026999,7.0,0.000971426081378013 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,290.029998779297,0.0,52.8199996948242,0.223567694425583,12.9089260101318,-0.105715855956078,6.0,331.091003417969,0.0160901062190533,11.9965543746948,-0.0116178514435887 +InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,106.040000915527,0.0,45.8199996948242,0.107667833566666,19.6216793060303,0.00154757336713374,6.0,231.102996826172,-0.0129320975393057,13.2248544692993,-0.0385814048349857 +InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,88.0299987792969,0.0,33.1199989318848,0.182701244950294,52.3925476074219,-0.073107123374939,3.0,81.7845764160156,-0.0586676821112633,14.3171377182007,0.0627846419811249 +InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,515.010009765625,0.0,20.2299995422363,0.0754449218511581,11.7744693756104,-0.0237379856407642,5.0,406.163848876953,-0.0129380654543638,11.3320922851562,-0.00100556970573962 +InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,604.010009765625,0.0,20.2299995422363,0.0831926763057709,9.77446937561035,-0.0340108722448349,4.0,226.124649047852,-0.00637883879244328,8.33209228515625,-0.00116552773397416 +InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,169.020004272461,0.0,47.5800018310547,0.197031334042549,8.7199764251709,-0.0318293534219265,4.0,110.238548278809,-0.0521659031510353,7.33237028121948,0.00860859267413616 +InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,46.0900001525879,0.0,91.6399993896484,0.309976428747177,41.956111907959,0.0712371617555618,6.0,1044.51696777344,-0.069266676902771,23.4014472961426,-0.244723379611969 +InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,135.029998779297,1.0,37.2999992370605,0.25451734662056,19.2616920471191,-0.0616728328168392,5.0,257.094512939453,0.00167034287005663,12.6159210205078,-0.0852982550859451 +InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,192.039993286133,0.0,0.0,0.118335634469986,185.032363891602,-0.0654089227318764,4.0,1282.66845703125,0.0229575634002686,34.6107025146484,0.0159539636224508 +InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,604.010009765625,0.0,9.22999954223633,0.167645782232285,9.77446937561035,-0.0912995636463165,4.0,184.786926269531,-0.00174596952274442,8.66418361663818,0.00731924269348383 +InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,619.010009765625,0.0,17.0699996948242,0.117957569658756,11.7744693756104,-0.025341572239995,5.0,285.347045898438,-0.0262378212064505,13.3320922851562,-0.00696497270837426 +InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,157.039993286133,0.0,17.0699996948242,0.263634711503983,35.9127311706543,-0.0313687138259411,5.0,657.121887207031,-0.0865208059549332,18.1873035430908,-0.0290437769144773 +InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,251.039993286133,0.0,40.1300010681152,0.380399882793427,20.6216793060303,-0.199464559555054,3.0,213.443450927734,-0.108492955565453,11.1627397537231,0.192170277237892 +InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,544.030029296875,0.0,52.8199996948242,0.227246761322021,17.9089260101318,-0.096268817782402,11.0,901.506713867188,0.0189494118094444,17.9965553283691,-0.110300146043301 +InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,404.049987792969,0.0,55.0499992370605,0.278544008731842,27.3961486816406,-0.0590477026998997,12.0,951.216979980469,-0.096209116280079,21.8890380859375,-0.0473708882927895 +InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,1102.02001953125,1.0,26.2999992370605,0.290812760591507,20.5489387512207,-0.110439784824848,10.0,1239.00732421875,-0.0310250259935856,20.9962768554688,0.0017357433680445 +InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,289.010009765625,0.0,20.2299995422363,0.0754449218511581,9.77446937561035,-0.0237379856407642,6.0,163.543014526367,-0.0129380654543638,9.33209228515625,-0.00100556772667915 +InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,352.049987792969,0.0,52.5999984741211,0.64945262670517,22.8106288909912,-0.289221823215485,1.0,408.977111816406,-0.0827962681651115,14.9442892074585,-0.155701458454132 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,37.0099983215332,2.0,17.0699996948242,0.137713983654976,4.77446889877319,-0.0556201115250587,0.0,0.0,-0.0122001171112061,3.33209204673767,-0.00103676482103765 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,494.070007324219,0.0,99.7900009155273,0.500825941562653,23.5311241149902,-0.35731640458107,0.0,706.517272949219,0.0755857601761818,18.8864231109619,0.117517948150635 +InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,489.029998779297,0.0,43.0900001525879,0.188762947916985,24.8472099304199,-0.0388695523142815,10.0,1092.20971679688,-0.0287047419697046,19.4500141143799,-0.0370303988456726 +InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,109.019996643066,0.0,52.0400009155273,0.0673389583826065,4.71997594833374,-0.0168347395956516,0.0,0.0,-0.0336694791913033,3.33237051963806,0.0168347395956516 +InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,469.049987792969,0.0,72.7099990844727,0.38701993227005,21.3966674804688,-0.213902652263641,1.0,862.436950683594,0.154560446739197,16.3310813903809,-0.3128522336483 +InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,154.009994506836,0.0,12.8900003433228,0.063943512737751,7.35998821258545,-0.0353187918663025,2.0,34.5189247131348,0.000924002146348357,7.33237028121948,0.00229194154962897 +InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,124.029998779297,0.0,45.8199996948242,0.065277062356472,10.9089260101318,0.00701689021661878,6.0,126.101943969727,-0.0229502823203802,10.2731170654297,-0.0154836475849152 +InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,52.0200004577637,0.0,20.2299995422363,0.144259199500084,12.4872226715088,-0.0369667001068592,0.0,0.0,-0.0696160346269608,5.28382921218872,0.034453134983778 +InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,91.0299987792969,0.0,20.2299995422363,0.159825444221497,93.2906494140625,-0.0318429954349995,1.0,33.2800483703613,-0.0662257596850395,16.6374435424805,-0.0101871890947223 +InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,20.2299995422363,0.112901046872139,342.690460205078,-0.0187863036990166,6.0,863.8642578125,-0.0442153625190258,39.0298500061035,0.00215482874773443 +InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,106.040000915527,0.0,40.4599990844727,0.261346518993378,26.9744453430176,-0.0333403162658215,6.0,259.969329833984,-0.0824528485536575,14.5676584243774,-0.0375123396515846 +InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,731.02001953125,1.0,20.3099994659424,0.214923158288002,12.1344566345215,-0.170691668987274,4.0,376.435211181641,0.102688163518906,10.8306474685669,-0.0304331202059984 +InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,195.009994506836,1.0,17.0699996948242,0.132066652178764,6.77446889877319,-0.0442661456763744,3.0,45.4917640686035,-0.0192883852869272,5.33209180831909,-0.00233783689327538 +InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,428.010009765625,0.0,0.0,0.0292395427823067,51.2580909729004,-0.011964843608439,5.0,194.621551513672,-0.0024591232649982,12.6526756286621,-0.000189749858691357 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,520.059997558594,0.0,20.2299995422363,0.292380005121231,59.3382377624512,-0.099749594926834,10.0,2800.99780273438,-0.0886950492858887,31.0907783508301,0.0762806907296181 +InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,520.010009765625,0.0,26.0200004577637,0.0296331718564034,8.35998821258545,-0.0120891109108925,5.0,156.612869262695,-0.00252518872730434,7.16618537902832,-0.000196016044355929 +InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,352.029998779297,0.0,46.5299987792969,0.375971794128418,14.3234071731567,-0.122756130993366,5.0,458.888580322266,-0.0293258633464575,13.3283681869507,-0.117153704166412 +InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,394.019989013672,0.0,29.9599990844727,0.183282747864723,15.1344566345215,-0.0567022152245045,7.0,744.569702148438,-0.0137330321595073,15.6644620895386,0.00177895079832524 +InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,2454.02001953125,2.0,37.2999992370605,0.194829627871513,23.5489387512207,-0.0969144254922867,7.0,3418.43774414062,0.0143301393836737,24.6641845703125,-0.00477427337318659 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,44.0200004577637,2.0,0.0,0.0772592276334763,20.4255065917969,-0.0332078598439693,0.0,28.1061096191406,0.0113530382514,7.90347480773926,-0.0365978591144085 +InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,64.0599975585938,0.0,40.4599990844727,0.388659000396729,44.3999519348145,-0.00255934405140579,6.0,663.156982421875,-0.19413349032402,20.471134185791,-0.0915005579590797 +InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,149.020004272461,0.0,35.25,0.215468630194664,6.13445711135864,-0.112928450107574,0.0,18.3813076019287,-0.0419638343155384,4.8303689956665,0.0695609524846077 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,88.0199966430664,0.0,0.0,0.081666849553585,23.4255065917969,-0.0206189267337322,6.0,129.127227783203,-0.00640978431329131,11.9034748077393,-0.0324755646288395 +InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,979.010009765625,0.0,26.0200004577637,0.0296331718564034,11.3599882125854,-0.0120891109108925,8.0,324.249298095703,-0.00252518872730434,10.1661853790283,-0.000196016044355929 +InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,166.029998779297,1.0,57.5299987792969,0.292695134878159,12.3234071731567,-0.0675194710493088,5.0,210.604507446289,-0.00881995726376772,10.9962759017944,-0.131871625781059 +InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,169.029998779297,1.0,46.5299987792969,0.375927805900574,10.3234071731567,-0.205221518874168,0.0,104.007804870605,-0.00877491198480129,8.32836818695068,0.0888329669833183 +InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,166.039993286133,0.0,71.8399963378906,0.0926738679409027,12.2689142227173,0.000441395677626133,6.0,182.236968994141,-0.0158612821251154,11.439302444458,-0.00695121427997947 +InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,553.010009765625,0.0,9.22999954223633,0.154891967773438,9.77446937561035,-0.0497996956110001,2.0,154.188095092773,-0.0458194985985756,9.66418361663818,0.0146049540489912 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,268.0,0.0,0.0,0.0,8.0,0.0,6.0,118.681030273438,0.0,8.0,0.0 +InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,268.0,0.0,0.0,0.0,8.0,0.0,4.0,89.550033569336,0.0,8.0,0.0 +InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,1422.05004882812,0.0,48.9500007629395,0.773651838302612,22.4578647613525,-0.420289307832718,6.0,1240.61547851562,-0.105541095137596,21.989107131958,0.201529026031494 +InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,268.040008544922,0.0,66.7600021362305,0.438665121793747,15.0978765487671,-0.200056299567223,5.0,419.183258056641,0.0930747538805008,13.6604595184326,-0.215236678719521 +InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,639.010009765625,0.0,17.0699996948242,0.121041655540466,10.7744693756104,-0.0234891343861818,6.0,249.67350769043,-0.0351925380527973,9.33209228515625,-0.00172985868994147 +InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,404.040008544922,1.0,26.2999992370605,0.381754726171494,33.9744453430176,-0.120926335453987,11.0,1025.44458007812,-0.0623124614357948,22.8997497558594,-0.0420256331562996 +InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,251.029998779297,1.0,46.5299987792969,0.396886914968491,13.3234071731567,-0.142051428556442,5.0,336.411285400391,-0.0689377188682556,12.3283681869507,0.00371764600276947 +InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.0,26.0200004577637,0.0538970939815044,51.6180801391602,-0.0160047318786383,6.0,108.16357421875,-0.00254117953591049,13.8188610076904,-0.00167059688828886 +InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,466.029998779297,0.0,35.5299987792969,0.452416032552719,13.3234071731567,-0.276787459850311,0.0,251.399200439453,0.0146207818761468,11.6604595184326,0.125734999775887 +InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,1024.02001953125,0.0,52.0400009155273,0.0502910949289799,12.7199764251709,-0.0120915835723281,4.0,555.290466308594,-0.0113337887451053,12.3323707580566,0.00287771923467517 +InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,91.0199966430664,0.0,25.7800006866455,0.126900359988213,6.71997594833374,-0.0846203714609146,0.0,0.0,0.0128357857465744,6.66474103927612,0.00833440199494362 +InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,166.020004272461,0.0,23.7900009155273,0.142872869968414,18.0727424621582,-0.0170359220355749,4.0,303.427215576172,-0.0321604460477829,12.1179227828979,-0.0567133463919163 +InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,631.02001953125,0.0,35.25,0.192089289426804,16.1344566345215,-0.0843912214040756,11.0,662.014221191406,-0.0158413015305996,16.8303699493408,-0.0330576002597809 +InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,439.010009765625,0.0,12.0299997329712,0.0623462572693825,10.3599882125854,-0.03105828166008,5.0,322.82080078125,-0.0051124426536262,10.3323707580566,0.00400028889998794 +InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,369.0,0.0,0.0,0.0,9.0,0.0,3.0,182.159240722656,0.0,9.0,0.0 +InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,657.010009765625,0.0,26.0200004577637,0.0251940470188856,9.35998821258545,-0.00602218974381685,1.0,373.756896972656,-0.00643761642277241,8.16618537902832,-0.000122557787108235 +InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,790.010009765625,0.0,20.2299995422363,0.0751043036580086,11.7744693756104,-0.0243192762136459,4.0,123.357772827148,-0.0110853081569076,12.3320922851562,-0.00206686905585229 +InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,369.029998779297,0.0,3.24000000953674,0.141942262649536,24.7854957580566,-0.0716133192181587,2.0,174.441711425781,-0.044579342007637,10.4502935409546,0.0684031695127487 +InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,52.0200004577637,1.0,32.5900001525879,0.0278645977377892,5.13445711135864,0.0015789350727573,0.0,0.0,-0.0120510468259454,3.719651222229,-0.00346018653362989 +InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,305.019989013672,0.0,32.5900001525879,0.0232657622545958,9.13445663452148,0.0058974833227694,5.0,92.2054672241211,-0.0105061186477542,8.719651222229,-0.00612894864752889 +InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,214.020004272461,0.0,26.2999992370605,0.270854920148849,8.54893779754639,-0.165354937314987,1.0,76.2125625610352,0.0505950078368187,6.99627590179443,-0.0157460998743773 +InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,328.019989013672,0.0,26.2999992370605,0.263841599225998,10.5489377975464,-0.178885534405708,1.0,209.351364135742,0.0834374949336052,8.99627590179443,-0.0292562339454889 +InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,305.010009765625,0.0,20.2299995422363,0.094791166484356,8.77446937561035,-0.0441078767180443,4.0,133.453216552734,-0.00416907155886292,7.33209180831909,0.000961047306191176 +InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,294.010009765625,0.0,26.0200004577637,0.0269859880208969,6.35998821258545,-0.0086546540260315,1.0,0.0,-0.00449029682204127,5.16618537902832,-0.000348042667610571
\ No newline at end of file |